Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:11:10 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 37 20 5 2803 1074 155 Max 38 21 6 2818 1098 166 Sum 2727 1449 407 202525 78093 11593 bravais-lattice index = 14 lattice parameter (alat) = 7.3964 a.u. unit-cell volume = 2048.1249 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.396388 celldm(2)= 1.930761 celldm(3)= 2.621615 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 1.930761 0.000000 ) a(3) = ( 0.000000 0.000000 2.621615 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.517930 -0.000000 ) b(3) = ( 0.000000 0.000000 0.381444 ) PseudoPot. # 1 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. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Ni 10.00 58.69340 Ni( 1.00) B 3.00 10.81100 B( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found (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 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1271481), wk = 0.0444444 k( 3) = ( 0.0000000 0.1726435 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1726435 0.1271481), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1271481), wk = 0.0888889 k( 7) = ( 0.2000000 0.1726435 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1726435 0.1271481), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1271481), wk = 0.0888889 k( 11) = ( 0.4000000 0.1726435 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1726435 0.1271481), wk = 0.0888889 k( 13) = ( 0.0000000 0.1726435 -0.1271481), wk = 0.0444444 k( 14) = ( -0.2000000 0.1726435 -0.1271481), wk = 0.0888889 k( 15) = ( -0.4000000 0.1726435 -0.1271481), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 202525 G-vectors FFT dimensions: ( 45, 81, 120) Smooth grid: 78093 G-vectors FFT dimensions: ( 32, 60, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 290, 172) NL pseudopotentials 1.15 Mb ( 145, 520) Each V/rho on FFT grid 0.11 Mb ( 7290) Each G-vector array 0.02 Mb ( 2816) G-vector shells 0.01 Mb ( 1427) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.04 Mb ( 290, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.73 Mb ( 520, 2, 172) Arrays for rho mixing 0.89 Mb ( 7290, 8) Initial potential from superposition of free atoms starting charge 143.96534, renormalised to 144.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 62.6 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 21.3 secs total energy = -1131.54561614 Ry Harris-Foulkes estimate = -1134.70783585 Ry estimated scf accuracy < 3.79927790 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 5.3 total cpu time spent up to now is 42.6 secs total energy = -1119.70505737 Ry Harris-Foulkes estimate = -1152.04593763 Ry estimated scf accuracy < 228.35503773 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 4.0 total cpu time spent up to now is 62.8 secs total energy = -1134.15016496 Ry Harris-Foulkes estimate = -1134.62616364 Ry estimated scf accuracy < 2.36254901 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 1.1 total cpu time spent up to now is 72.0 secs total energy = -1134.29795890 Ry Harris-Foulkes estimate = -1134.72077114 Ry estimated scf accuracy < 4.11039250 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 81.1 secs total energy = -1134.46906861 Ry Harris-Foulkes estimate = -1134.49488024 Ry estimated scf accuracy < 0.16752944 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.1 total cpu time spent up to now is 91.2 secs total energy = -1134.43391777 Ry Harris-Foulkes estimate = -1134.53312830 Ry estimated scf accuracy < 1.38734769 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 1.2 total cpu time spent up to now is 100.6 secs total energy = -1134.47609279 Ry Harris-Foulkes estimate = -1134.48801536 Ry estimated scf accuracy < 0.05867664 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 2.7 total cpu time spent up to now is 111.6 secs total energy = -1134.45201485 Ry Harris-Foulkes estimate = -1134.51347534 Ry estimated scf accuracy < 1.29194784 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 2.2 total cpu time spent up to now is 121.5 secs total energy = -1134.48287411 Ry Harris-Foulkes estimate = -1134.48473368 Ry estimated scf accuracy < 0.01665682 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 2.8 total cpu time spent up to now is 131.9 secs total energy = -1134.48303235 Ry Harris-Foulkes estimate = -1134.48454429 Ry estimated scf accuracy < 0.00742852 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-06, avg # of iterations = 3.5 total cpu time spent up to now is 142.6 secs total energy = -1134.48390440 Ry Harris-Foulkes estimate = -1134.48409856 Ry estimated scf accuracy < 0.00095685 Ry iteration # 12 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-07, avg # of iterations = 5.1 total cpu time spent up to now is 157.4 secs total energy = -1134.48405304 Ry Harris-Foulkes estimate = -1134.48415669 Ry estimated scf accuracy < 0.00043223 Ry iteration # 13 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 167.4 secs total energy = -1134.48409384 Ry Harris-Foulkes estimate = -1134.48411905 Ry estimated scf accuracy < 0.00007622 Ry iteration # 14 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-08, avg # of iterations = 2.8 total cpu time spent up to now is 179.4 secs total energy = -1134.48410608 Ry Harris-Foulkes estimate = -1134.48412081 Ry estimated scf accuracy < 0.00006226 Ry iteration # 15 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 1.3 total cpu time spent up to now is 188.7 secs total energy = -1134.48410946 Ry Harris-Foulkes estimate = -1134.48411619 Ry estimated scf accuracy < 0.00005362 Ry iteration # 16 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-08, avg # of iterations = 1.3 total cpu time spent up to now is 198.0 secs total energy = -1134.48410609 Ry Harris-Foulkes estimate = -1134.48412082 Ry estimated scf accuracy < 0.00020207 Ry iteration # 17 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 207.1 secs total energy = -1134.48411359 Ry Harris-Foulkes estimate = -1134.48411437 Ry estimated scf accuracy < 0.00000875 Ry iteration # 18 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 1.1 total cpu time spent up to now is 216.2 secs total energy = -1134.48411335 Ry Harris-Foulkes estimate = -1134.48411465 Ry estimated scf accuracy < 0.00002116 Ry iteration # 19 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 225.2 secs total energy = -1134.48411400 Ry Harris-Foulkes estimate = -1134.48411419 Ry estimated scf accuracy < 0.00000156 Ry iteration # 20 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.5 total cpu time spent up to now is 234.6 secs total energy = -1134.48411407 Ry Harris-Foulkes estimate = -1134.48411420 Ry estimated scf accuracy < 0.00000090 Ry iteration # 21 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-10, avg # of iterations = 1.0 total cpu time spent up to now is 243.7 secs total energy = -1134.48411413 Ry Harris-Foulkes estimate = -1134.48411417 Ry estimated scf accuracy < 0.00000020 Ry iteration # 22 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 3.1 total cpu time spent up to now is 254.6 secs total energy = -1134.48411416 Ry Harris-Foulkes estimate = -1134.48411417 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 2.9 total cpu time spent up to now is 266.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9787 PWs) bands (ev): -25.3102 -25.3102 -25.3087 -25.3087 -25.0945 -25.0945 -25.0936 -25.0936 -8.6164 -8.6164 -8.6103 -8.6103 -8.1451 -8.1451 -8.1235 -8.1235 -7.4447 -7.4447 -7.4263 -7.4263 -7.1344 -7.1344 -7.1197 -7.1197 -6.8628 -6.8628 -6.8529 -6.8529 -6.7351 -6.7351 -6.7195 -6.7195 -0.6107 -0.6107 -0.1245 -0.1245 1.1337 1.1337 1.3494 1.3494 3.2437 3.2437 3.4535 3.4535 4.3175 4.3175 4.5697 4.5697 4.7179 4.7179 5.5162 5.5162 6.2298 6.2298 6.3025 6.3025 6.3473 6.3473 6.4547 6.4547 6.4818 6.4818 6.5055 6.5055 6.6764 6.6764 6.7253 6.7253 6.7768 6.7768 6.9228 6.9228 7.0587 7.0587 7.1800 7.1800 7.2432 7.2432 7.3183 7.3183 7.3261 7.3261 7.3970 7.3970 7.3976 7.3976 7.4607 7.4607 7.4939 7.4939 7.5199 7.5199 7.5987 7.5987 7.6103 7.6103 7.6721 7.6721 7.7247 7.7247 7.7321 7.7321 7.7614 7.7614 7.8388 7.8388 7.8760 7.8760 7.9010 7.9010 7.9135 7.9135 7.9194 7.9194 7.9944 7.9944 8.0802 8.0802 8.1035 8.1035 8.1487 8.1487 8.1606 8.1606 8.1765 8.1765 8.2124 8.2124 8.2545 8.2545 8.2679 8.2679 8.4258 8.4258 8.5043 8.5043 8.6208 8.6208 8.7072 8.7072 8.7669 8.7669 8.9590 8.9590 9.5081 9.5081 9.5496 9.5496 9.5720 9.5720 9.7075 9.7075 10.3524 10.3524 10.5212 10.5212 10.6040 10.6040 10.8539 10.8539 10.8660 10.8660 10.9190 10.9190 11.0482 11.0482 11.2523 11.2523 11.3795 11.3795 11.4031 11.4031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5478 0.5478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1271 ( 9770 PWs) bands (ev): -25.3098 -25.3098 -25.3090 -25.3090 -25.0943 -25.0943 -25.0938 -25.0938 -8.6150 -8.6150 -8.6119 -8.6119 -8.1396 -8.1396 -8.1288 -8.1288 -7.4401 -7.4401 -7.4309 -7.4309 -7.1302 -7.1302 -7.1229 -7.1229 -6.8604 -6.8604 -6.8554 -6.8554 -6.7319 -6.7319 -6.7241 -6.7241 -0.5024 -0.5024 -0.2620 -0.2620 1.1893 1.1893 1.2946 1.2946 3.2995 3.2995 3.4111 3.4111 4.3798 4.3798 4.6983 4.6983 4.9737 4.9737 5.3835 5.3835 5.6838 5.6838 5.7915 5.7915 6.3444 6.3444 6.4308 6.4308 6.7226 6.7226 6.7406 6.7406 6.7656 6.7656 6.8281 6.8281 6.9166 6.9166 6.9821 6.9821 6.9978 6.9978 7.1543 7.1543 7.1998 7.1998 7.2521 7.2521 7.2973 7.2973 7.3179 7.3179 7.4588 7.4588 7.5092 7.5092 7.5402 7.5402 7.5780 7.5780 7.6098 7.6098 7.6193 7.6193 7.6412 7.6412 7.7128 7.7128 7.7513 7.7513 7.7852 7.7852 7.8219 7.8219 7.8693 7.8693 7.9027 7.9027 7.9175 7.9175 7.9677 7.9677 7.9689 7.9689 7.9992 7.9992 8.0699 8.0699 8.1563 8.1563 8.1671 8.1671 8.1873 8.1873 8.2039 8.2039 8.2679 8.2679 8.2729 8.2729 8.4485 8.4485 8.4617 8.4617 8.6809 8.6809 8.8130 8.8130 8.9060 8.9060 9.0145 9.0145 9.2145 9.2145 9.2319 9.2319 9.8858 9.8858 10.0068 10.0068 10.3046 10.3046 10.3281 10.3281 10.5949 10.5949 10.6666 10.6666 10.8894 10.8894 11.0135 11.0135 11.2467 11.2468 11.2655 11.2655 11.2822 11.2822 11.4137 11.4137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9835 0.9835 0.0201 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1726-0.0000 ( 9766 PWs) bands (ev): -25.3098 -25.3098 -25.3090 -25.3090 -25.0943 -25.0943 -25.0938 -25.0938 -8.6147 -8.6147 -8.6118 -8.6118 -8.1427 -8.1427 -8.1317 -8.1317 -7.4362 -7.4362 -7.4270 -7.4270 -7.1337 -7.1337 -7.1261 -7.1261 -6.8588 -6.8588 -6.8537 -6.8537 -6.7325 -6.7325 -6.7246 -6.7246 -0.4399 -0.4399 -0.1796 -0.1796 1.1848 1.1848 1.2608 1.2608 3.0071 3.0071 3.1342 3.1342 4.4551 4.4551 4.5094 4.5094 5.2331 5.2331 5.6215 5.6215 5.6967 5.6967 6.0545 6.0545 6.3756 6.3756 6.4837 6.4837 6.6657 6.6657 6.6762 6.6762 6.7015 6.7015 6.8186 6.8186 6.9090 6.9090 6.9545 6.9545 7.0979 7.0979 7.1264 7.1264 7.2318 7.2318 7.2761 7.2761 7.3095 7.3095 7.3148 7.3148 7.4424 7.4424 7.4711 7.4711 7.5040 7.5040 7.5376 7.5376 7.5799 7.5799 7.6190 7.6190 7.6798 7.6798 7.6983 7.6983 7.7070 7.7070 7.7354 7.7354 7.7725 7.7725 7.8871 7.8871 7.9043 7.9043 7.9451 7.9451 7.9721 7.9721 7.9955 7.9955 8.0238 8.0238 8.0584 8.0584 8.0906 8.0906 8.1010 8.1010 8.1413 8.1413 8.1843 8.1843 8.3361 8.3361 8.3812 8.3812 8.5667 8.5667 8.7294 8.7294 8.7713 8.7713 8.9149 8.9149 8.9572 8.9572 8.9901 8.9901 9.2032 9.2032 9.3657 9.3657 9.4214 9.4214 9.6531 9.6531 9.6676 9.6676 10.0780 10.0780 10.5005 10.5005 10.8523 10.8523 10.9881 10.9881 11.2579 11.2579 11.3165 11.3165 11.3348 11.3348 11.3666 11.3666 11.4327 11.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9686 0.9686 0.5801 0.5801 0.1099 0.1099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1726 0.1271 ( 9756 PWs) bands (ev): -25.3096 -25.3096 -25.3092 -25.3092 -25.0942 -25.0942 -25.0939 -25.0939 -8.6138 -8.6138 -8.6123 -8.6123 -8.1402 -8.1402 -8.1347 -8.1347 -7.4338 -7.4338 -7.4292 -7.4292 -7.1322 -7.1322 -7.1284 -7.1284 -6.8574 -6.8574 -6.8548 -6.8548 -6.7304 -6.7304 -6.7265 -6.7265 -0.3663 -0.3663 -0.2328 -0.2328 1.1311 1.1311 1.1891 1.1891 3.1806 3.1806 3.3423 3.3423 4.1852 4.1852 4.4553 4.4553 5.3057 5.3057 5.5949 5.5949 5.6924 5.6924 5.8718 5.8718 6.3983 6.3983 6.4524 6.4524 6.6718 6.6718 6.6903 6.6903 6.7500 6.7500 6.8762 6.8762 6.9330 6.9330 7.0192 7.0192 7.0607 7.0607 7.1132 7.1132 7.1766 7.1766 7.2297 7.2297 7.2688 7.2688 7.2952 7.2952 7.4413 7.4413 7.4726 7.4726 7.5188 7.5188 7.5663 7.5663 7.5937 7.5937 7.6399 7.6399 7.6720 7.6720 7.7151 7.7151 7.7462 7.7462 7.7843 7.7843 7.8357 7.8357 7.8782 7.8782 7.8924 7.8924 7.9413 7.9413 7.9555 7.9555 7.9790 7.9790 7.9952 7.9952 8.0137 8.0137 8.1269 8.1269 8.1297 8.1297 8.1522 8.1522 8.1707 8.1707 8.3618 8.3618 8.4357 8.4357 8.5800 8.5800 8.6932 8.6932 8.8174 8.8174 8.8939 8.8939 8.9698 8.9698 9.0026 9.0026 9.0836 9.0836 9.2441 9.2441 9.5424 9.5424 9.7682 9.7682 9.8042 9.8042 9.9967 9.9967 10.4354 10.4354 10.7590 10.7590 10.9041 10.9041 11.1629 11.1629 11.4059 11.4059 11.4850 11.4850 11.5089 11.5089 11.7167 11.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.3533 0.3533 0.0468 0.0468 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 9717 PWs) bands (ev): -25.3032 -25.3032 -25.3020 -25.3020 -25.0881 -25.0881 -25.0873 -25.0873 -8.6092 -8.6092 -8.6044 -8.6044 -8.1662 -8.1662 -8.1503 -8.1503 -7.4485 -7.4485 -7.4361 -7.4361 -7.1978 -7.1978 -7.1910 -7.1910 -6.9534 -6.9534 -6.9426 -6.9426 -6.7465 -6.7465 -6.7300 -6.7300 -0.3441 -0.3441 0.0540 0.0540 1.3292 1.3292 1.5339 1.5339 3.4267 3.4267 3.5775 3.5775 4.5651 4.5651 4.8714 4.8714 4.9311 4.9311 5.3944 5.3944 5.5903 5.5903 5.6594 5.6594 6.2938 6.2938 6.3762 6.3762 6.4311 6.4311 6.5942 6.5942 6.7975 6.7975 6.8422 6.8422 6.8761 6.8761 6.9271 6.9271 7.0908 7.0908 7.1855 7.1855 7.1958 7.1958 7.2314 7.2314 7.2652 7.2652 7.3242 7.3242 7.3565 7.3565 7.3918 7.3918 7.4396 7.4396 7.4746 7.4746 7.6065 7.6065 7.6327 7.6327 7.6684 7.6684 7.6913 7.6913 7.7479 7.7479 7.7583 7.7583 7.7850 7.7850 7.8785 7.8785 7.9217 7.9217 7.9273 7.9273 7.9511 7.9511 7.9633 7.9633 8.1040 8.1040 8.1510 8.1510 8.1814 8.1814 8.1897 8.1897 8.2089 8.2089 8.2412 8.2412 8.2596 8.2596 8.3836 8.3836 8.4330 8.4330 8.4681 8.4681 8.5243 8.5243 8.6816 8.6816 8.7533 8.7533 8.8087 8.8087 8.9930 8.9930 9.0839 9.0839 9.2351 9.2351 9.4319 9.4319 9.5381 9.5381 9.5698 9.5698 10.0393 10.0393 10.1384 10.1384 10.4579 10.4579 11.0383 11.0383 11.4084 11.4084 11.4294 11.4294 11.4345 11.4345 11.5995 11.5995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0907 0.0907 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1271 ( 9745 PWs) bands (ev): -25.3029 -25.3029 -25.3023 -25.3023 -25.0879 -25.0879 -25.0875 -25.0875 -8.6081 -8.6081 -8.6056 -8.6056 -8.1624 -8.1624 -8.1540 -8.1540 -7.4457 -7.4457 -7.4389 -7.4389 -7.1999 -7.1999 -7.1883 -7.1883 -6.9510 -6.9510 -6.9451 -6.9451 -6.7450 -6.7450 -6.7322 -6.7322 -0.2539 -0.2539 -0.0564 -0.0564 1.3816 1.3816 1.4824 1.4824 3.4770 3.4770 3.5571 3.5571 4.5862 4.5862 4.7909 4.7909 5.2146 5.2146 5.3208 5.3208 5.5565 5.5565 5.8562 5.8562 5.9484 5.9484 6.2632 6.2632 6.3494 6.3494 6.3727 6.3727 6.8058 6.8058 6.9261 6.9261 7.0057 7.0057 7.0393 7.0393 7.0960 7.0960 7.1473 7.1473 7.2222 7.2222 7.2380 7.2380 7.2592 7.2592 7.3132 7.3132 7.3619 7.3619 7.3725 7.3725 7.4791 7.4791 7.5207 7.5207 7.6115 7.6115 7.6292 7.6292 7.6753 7.6753 7.6967 7.6967 7.7512 7.7512 7.7826 7.7826 7.7999 7.7999 7.8830 7.8830 7.9068 7.9068 7.9277 7.9277 7.9399 7.9399 7.9767 7.9767 8.0186 8.0186 8.0916 8.0916 8.1641 8.1641 8.1844 8.1844 8.2184 8.2184 8.2483 8.2483 8.2692 8.2692 8.3217 8.3217 8.4313 8.4313 8.4570 8.4570 8.5418 8.5418 8.5666 8.5666 8.8095 8.8095 9.0052 9.0052 9.0708 9.0708 9.1995 9.1995 9.2699 9.2699 9.4124 9.4124 9.6071 9.6071 9.6758 9.6758 10.1191 10.1191 10.4337 10.4337 10.4609 10.4609 10.6497 10.6497 10.8731 10.8731 10.9849 10.9849 11.8294 11.8294 11.8634 11.8634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0392 0.0392 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1726-0.0000 ( 9758 PWs) bands (ev): -25.3029 -25.3029 -25.3023 -25.3023 -25.0879 -25.0879 -25.0875 -25.0875 -8.6079 -8.6079 -8.6053 -8.6053 -8.1646 -8.1646 -8.1564 -8.1564 -7.4434 -7.4434 -7.4354 -7.4354 -7.2026 -7.2026 -7.1911 -7.1911 -6.9504 -6.9504 -6.9420 -6.9420 -6.7449 -6.7449 -6.7338 -6.7338 -0.1999 -0.1999 0.0116 0.0116 1.3678 1.3678 1.4470 1.4470 3.2557 3.2557 3.3619 3.3619 4.6502 4.6502 4.6978 4.6978 5.3624 5.3624 5.3861 5.3861 5.5179 5.5179 5.9641 5.9641 5.9754 5.9754 6.3179 6.3179 6.3751 6.3751 6.4088 6.4088 6.8241 6.8241 6.8680 6.8680 6.8921 6.8921 7.0042 7.0042 7.0991 7.0991 7.1741 7.1741 7.2052 7.2052 7.2294 7.2294 7.2940 7.2940 7.3307 7.3307 7.3859 7.3859 7.4253 7.4253 7.4499 7.4499 7.4854 7.4854 7.5226 7.5226 7.5781 7.5781 7.6064 7.6064 7.6632 7.6632 7.7579 7.7579 7.7924 7.7924 7.8289 7.8289 7.8915 7.8915 7.9238 7.9238 7.9378 7.9378 7.9519 7.9519 7.9944 7.9944 8.0476 8.0476 8.0753 8.0753 8.1105 8.1105 8.1504 8.1504 8.1977 8.1977 8.2057 8.2057 8.3758 8.3758 8.4241 8.4241 8.5077 8.5077 8.5684 8.5684 8.6564 8.6564 8.8091 8.8091 8.8632 8.8632 8.9301 8.9301 8.9983 8.9983 9.0888 9.0888 9.1088 9.1088 9.3799 9.3799 9.5973 9.5973 9.7137 9.7137 9.8569 9.8569 10.2028 10.2028 10.7835 10.7835 11.0633 11.0633 11.1500 11.1500 11.5653 11.5653 11.8765 11.8765 11.9258 11.9258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9102 0.9102 0.0633 0.0633 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1726 0.1271 ( 9758 PWs) bands (ev): -25.3027 -25.3027 -25.3024 -25.3024 -25.0878 -25.0878 -25.0876 -25.0876 -8.6071 -8.6071 -8.6058 -8.6058 -8.1628 -8.1628 -8.1585 -8.1585 -7.4414 -7.4414 -7.4372 -7.4372 -7.2012 -7.2012 -7.1933 -7.1933 -6.9482 -6.9482 -6.9438 -6.9438 -6.7430 -6.7430 -6.7356 -6.7356 -0.1413 -0.1413 -0.0337 -0.0337 1.3424 1.3424 1.3908 1.3908 3.3836 3.3836 3.4843 3.4843 4.4794 4.4794 4.6307 4.6307 5.3443 5.3443 5.4748 5.4748 5.5661 5.5661 5.9089 5.9089 5.9417 5.9417 6.1503 6.1503 6.3405 6.3405 6.3785 6.3785 6.9121 6.9121 6.9439 6.9439 6.9919 6.9919 7.0309 7.0309 7.1031 7.1031 7.1236 7.1236 7.1985 7.1985 7.2149 7.2149 7.3075 7.3075 7.3300 7.3300 7.3614 7.3614 7.3834 7.3834 7.4647 7.4647 7.4821 7.4821 7.5623 7.5623 7.5872 7.5872 7.6561 7.6561 7.6941 7.6941 7.7650 7.7650 7.8002 7.8002 7.8197 7.8197 7.8544 7.8544 7.8915 7.8915 7.9128 7.9128 7.9604 7.9604 7.9752 7.9752 8.0294 8.0294 8.0543 8.0543 8.1371 8.1371 8.1514 8.1514 8.2105 8.2105 8.2234 8.2234 8.3625 8.3625 8.4068 8.4068 8.4880 8.4880 8.6033 8.6033 8.6726 8.6726 8.7595 8.7595 8.8230 8.8230 8.9207 8.9207 9.0412 9.0412 9.1477 9.1477 9.2582 9.2582 9.5371 9.5371 9.5615 9.5615 9.6865 9.6865 9.9570 9.9570 10.1627 10.1627 10.8125 10.8125 10.8514 10.8514 11.0829 11.0829 11.4164 11.4164 11.6250 11.6250 11.8235 11.8235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9529 0.9529 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9750 PWs) bands (ev): -25.2917 -25.2917 -25.2912 -25.2912 -25.0776 -25.0776 -25.0773 -25.0773 -8.6006 -8.6006 -8.5989 -8.5989 -8.2170 -8.2170 -8.2121 -8.2121 -7.4768 -7.4768 -7.4740 -7.4740 -7.2951 -7.2951 -7.2941 -7.2941 -7.0572 -7.0572 -7.0510 -7.0510 -6.7426 -6.7426 -6.7347 -6.7347 0.2192 0.2192 0.3816 0.3816 1.7344 1.7344 1.8458 1.8458 3.6644 3.6644 3.7050 3.7050 4.3909 4.3909 4.4347 4.4347 4.9423 4.9423 4.9462 4.9462 5.7669 5.7669 6.0371 6.0371 6.0603 6.0603 6.1591 6.1591 6.5125 6.5125 6.5289 6.5289 6.6923 6.6923 6.7163 6.7163 6.7449 6.7449 6.7802 6.7802 7.0159 7.0159 7.0575 7.0575 7.1595 7.1595 7.1952 7.1952 7.2985 7.2985 7.3144 7.3144 7.4353 7.4353 7.4841 7.4841 7.5237 7.5237 7.5485 7.5485 7.6391 7.6391 7.6544 7.6544 7.6807 7.6807 7.7174 7.7174 7.7474 7.7474 7.7719 7.7719 7.7780 7.7780 7.8150 7.8150 7.8575 7.8575 7.9005 7.9005 7.9717 7.9717 7.9971 7.9971 8.0184 8.0184 8.0632 8.0632 8.0756 8.0756 8.0942 8.0942 8.1527 8.1527 8.1657 8.1657 8.1959 8.1959 8.2214 8.2214 8.2588 8.2588 8.2776 8.2776 8.4084 8.4084 8.5652 8.5652 8.6392 8.6392 8.7121 8.7121 8.8452 8.8452 9.0156 9.0156 9.0999 9.0999 9.1256 9.1256 9.2354 9.2354 9.2990 9.2990 9.6982 9.6982 9.7394 9.7394 10.3637 10.3637 10.6021 10.6021 11.0671 11.0671 11.3647 11.3647 11.3818 11.3818 11.9002 11.9002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1271 ( 9752 PWs) bands (ev): -25.2916 -25.2916 -25.2914 -25.2914 -25.0775 -25.0775 -25.0774 -25.0774 -8.6005 -8.6005 -8.5988 -8.5988 -8.2169 -8.2169 -8.2123 -8.2123 -7.4781 -7.4781 -7.4728 -7.4728 -7.3015 -7.3015 -7.2876 -7.2876 -7.0564 -7.0564 -7.0519 -7.0519 -6.7443 -6.7443 -6.7330 -6.7330 0.2582 0.2582 0.3399 0.3399 1.7602 1.7602 1.8164 1.8164 3.7041 3.7041 3.7335 3.7335 4.2790 4.2790 4.2929 4.2929 5.1887 5.1887 5.2468 5.2468 5.6364 5.6364 5.8276 5.8276 5.9613 5.9613 5.9729 5.9729 6.5271 6.5271 6.5725 6.5725 6.6597 6.6597 6.6663 6.6663 6.8877 6.8877 6.9126 6.9126 7.0273 7.0273 7.0653 7.0653 7.1167 7.1167 7.1280 7.1280 7.2789 7.2789 7.2981 7.2981 7.4680 7.4680 7.4922 7.4922 7.5247 7.5247 7.5462 7.5462 7.6343 7.6343 7.6815 7.6815 7.7069 7.7069 7.7324 7.7324 7.7710 7.7710 7.7864 7.7864 7.8018 7.8018 7.8303 7.8303 7.8631 7.8631 7.8818 7.8818 7.9743 7.9743 7.9927 7.9927 8.0291 8.0291 8.0511 8.0511 8.0844 8.0844 8.0918 8.0918 8.1199 8.1199 8.1630 8.1630 8.2026 8.2026 8.2386 8.2386 8.2548 8.2548 8.2785 8.2785 8.4665 8.4665 8.5510 8.5510 8.6114 8.6114 8.6262 8.6262 8.8792 8.8792 8.9359 8.9359 9.0858 9.0858 9.1263 9.1263 9.3930 9.3930 9.4394 9.4394 9.7794 9.7794 9.8888 9.8888 10.1402 10.1402 10.4795 10.4795 10.9015 10.9015 11.3184 11.3184 11.6692 11.6692 11.8895 11.8895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.8690 0.8690 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1726-0.0000 ( 9755 PWs) bands (ev): -25.2916 -25.2916 -25.2914 -25.2914 -25.0775 -25.0775 -25.0774 -25.0774 -8.6001 -8.6001 -8.5986 -8.5986 -8.2178 -8.2178 -8.2140 -8.2140 -7.4788 -7.4788 -7.4693 -7.4693 -7.3031 -7.3031 -7.2905 -7.2905 -7.0561 -7.0561 -7.0470 -7.0470 -6.7448 -6.7448 -6.7344 -6.7344 0.2998 0.2998 0.3854 0.3854 1.7397 1.7397 1.7884 1.7884 3.6209 3.6209 3.6847 3.6847 4.1557 4.1557 4.2125 4.2125 5.1314 5.1314 5.1623 5.1623 5.6524 5.6524 5.7131 5.7131 5.9948 5.9948 6.3728 6.3728 6.4453 6.4453 6.5196 6.5196 6.7222 6.7222 6.8321 6.8321 6.8915 6.8915 6.9157 6.9157 7.0420 7.0420 7.0992 7.0992 7.1518 7.1518 7.1801 7.1801 7.3000 7.3000 7.3274 7.3274 7.4744 7.4744 7.4851 7.4851 7.5261 7.5261 7.5508 7.5508 7.5798 7.5798 7.6540 7.6540 7.6802 7.6802 7.7066 7.7066 7.7218 7.7218 7.7604 7.7604 7.8187 7.8187 7.8658 7.8658 7.8912 7.8912 7.9209 7.9209 7.9390 7.9390 7.9748 7.9748 8.0120 8.0120 8.0218 8.0218 8.0521 8.0521 8.0854 8.0854 8.1229 8.1229 8.1505 8.1505 8.1922 8.1922 8.2148 8.2148 8.2596 8.2596 8.2730 8.2730 8.5703 8.5703 8.6232 8.6232 8.7271 8.7271 8.7940 8.7940 9.0128 9.0128 9.0728 9.0728 9.1095 9.1095 9.1865 9.1865 9.4358 9.4358 9.4782 9.4782 9.5614 9.5614 9.7839 9.7839 10.3036 10.3036 10.3894 10.3894 11.0193 11.0193 11.4392 11.4392 11.7995 11.7995 11.9796 11.9796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0226 0.0226 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1726 0.1271 ( 9733 PWs) bands (ev): -25.2915 -25.2915 -25.2914 -25.2914 -25.0775 -25.0775 -25.0774 -25.0774 -8.5998 -8.5998 -8.5988 -8.5988 -8.2173 -8.2173 -8.2145 -8.2145 -7.4767 -7.4767 -7.4714 -7.4714 -7.3016 -7.3016 -7.2923 -7.2923 -7.0539 -7.0539 -7.0490 -7.0490 -6.7433 -6.7433 -6.7359 -6.7359 0.3222 0.3222 0.3655 0.3655 1.7427 1.7427 1.7678 1.7678 3.6673 3.6673 3.6983 3.6983 4.1967 4.1967 4.2267 4.2267 4.9619 4.9619 5.1907 5.1907 5.5086 5.5086 5.7751 5.7751 6.0533 6.0533 6.2241 6.2241 6.5155 6.5155 6.5423 6.5423 6.8159 6.8159 6.8812 6.8812 6.8982 6.8982 6.9738 6.9738 7.0212 7.0212 7.0690 7.0690 7.1095 7.1095 7.1404 7.1404 7.3096 7.3096 7.3452 7.3452 7.4138 7.4138 7.4526 7.4526 7.5565 7.5565 7.5879 7.5879 7.6352 7.6352 7.6599 7.6599 7.6999 7.6999 7.7116 7.7116 7.7547 7.7547 7.7672 7.7672 7.8221 7.8221 7.8468 7.8468 7.8701 7.8701 7.9031 7.9031 7.9391 7.9391 7.9773 7.9773 7.9960 7.9960 8.0293 8.0293 8.0661 8.0661 8.0802 8.0802 8.1315 8.1315 8.1491 8.1491 8.1935 8.1935 8.2065 8.2065 8.2575 8.2575 8.2662 8.2662 8.5917 8.5917 8.6133 8.6133 8.7231 8.7231 8.7421 8.7421 8.9486 8.9486 9.0055 9.0055 9.2064 9.2064 9.3896 9.3896 9.4203 9.4203 9.4869 9.4869 9.6985 9.6985 9.8301 9.8301 10.1983 10.1983 10.3472 10.3472 11.1190 11.1190 11.4059 11.4059 11.6424 11.6424 11.8687 11.8687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7221 0.7221 0.0382 0.0382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1726-0.1271 ( 9756 PWs) bands (ev): -25.3096 -25.3096 -25.3092 -25.3092 -25.0942 -25.0942 -25.0939 -25.0939 -8.6138 -8.6138 -8.6123 -8.6123 -8.1402 -8.1402 -8.1347 -8.1347 -7.4338 -7.4338 -7.4292 -7.4292 -7.1322 -7.1322 -7.1284 -7.1284 -6.8574 -6.8574 -6.8548 -6.8548 -6.7304 -6.7304 -6.7265 -6.7265 -0.3663 -0.3663 -0.2328 -0.2328 1.1311 1.1311 1.1891 1.1891 3.1805 3.1805 3.3423 3.3423 4.1852 4.1852 4.4553 4.4553 5.3056 5.3056 5.5949 5.5949 5.6924 5.6924 5.8718 5.8718 6.3983 6.3983 6.4524 6.4524 6.6719 6.6719 6.6903 6.6903 6.7500 6.7500 6.8762 6.8762 6.9330 6.9330 7.0192 7.0192 7.0607 7.0607 7.1132 7.1132 7.1766 7.1766 7.2297 7.2297 7.2688 7.2688 7.2952 7.2952 7.4413 7.4413 7.4727 7.4727 7.5188 7.5188 7.5663 7.5663 7.5937 7.5937 7.6399 7.6399 7.6720 7.6720 7.7151 7.7151 7.7462 7.7462 7.7843 7.7843 7.8357 7.8357 7.8782 7.8782 7.8924 7.8924 7.9413 7.9413 7.9555 7.9555 7.9790 7.9790 7.9952 7.9952 8.0137 8.0137 8.1269 8.1269 8.1297 8.1297 8.1522 8.1522 8.1707 8.1707 8.3618 8.3618 8.4357 8.4357 8.5800 8.5800 8.6932 8.6932 8.8175 8.8175 8.8939 8.8939 8.9698 8.9698 9.0026 9.0026 9.0836 9.0836 9.2441 9.2441 9.5424 9.5424 9.7682 9.7682 9.8042 9.8042 9.9967 9.9967 10.4354 10.4354 10.7590 10.7590 10.9041 10.9041 11.1630 11.1630 11.4059 11.4059 11.4850 11.4850 11.5090 11.5090 11.7167 11.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.3533 0.3533 0.0468 0.0468 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1726-0.1271 ( 9758 PWs) bands (ev): -25.3027 -25.3027 -25.3024 -25.3024 -25.0878 -25.0878 -25.0876 -25.0876 -8.6071 -8.6071 -8.6058 -8.6058 -8.1628 -8.1628 -8.1585 -8.1585 -7.4414 -7.4414 -7.4372 -7.4372 -7.2012 -7.2012 -7.1933 -7.1933 -6.9482 -6.9482 -6.9438 -6.9438 -6.7430 -6.7430 -6.7356 -6.7356 -0.1413 -0.1413 -0.0337 -0.0337 1.3424 1.3424 1.3908 1.3908 3.3835 3.3835 3.4844 3.4844 4.4794 4.4794 4.6307 4.6307 5.3442 5.3442 5.4748 5.4748 5.5661 5.5661 5.9089 5.9089 5.9417 5.9417 6.1503 6.1503 6.3405 6.3405 6.3785 6.3785 6.9121 6.9121 6.9439 6.9439 6.9919 6.9919 7.0309 7.0309 7.1031 7.1031 7.1236 7.1236 7.1985 7.1985 7.2149 7.2149 7.3075 7.3075 7.3300 7.3300 7.3614 7.3614 7.3834 7.3834 7.4647 7.4647 7.4821 7.4821 7.5623 7.5623 7.5872 7.5872 7.6561 7.6561 7.6941 7.6941 7.7650 7.7650 7.8002 7.8002 7.8197 7.8197 7.8545 7.8545 7.8915 7.8915 7.9128 7.9128 7.9604 7.9604 7.9752 7.9752 8.0294 8.0294 8.0543 8.0543 8.1371 8.1371 8.1514 8.1514 8.2105 8.2105 8.2234 8.2234 8.3625 8.3625 8.4068 8.4068 8.4880 8.4880 8.6033 8.6033 8.6726 8.6726 8.7595 8.7595 8.8230 8.8230 8.9207 8.9207 9.0412 9.0412 9.1477 9.1477 9.2582 9.2582 9.5371 9.5371 9.5615 9.5615 9.6865 9.6865 9.9570 9.9570 10.1627 10.1627 10.8125 10.8125 10.8514 10.8514 11.0829 11.0829 11.4164 11.4164 11.6250 11.6250 11.8235 11.8235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9529 0.9529 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1726-0.1271 ( 9733 PWs) bands (ev): -25.2915 -25.2915 -25.2914 -25.2914 -25.0775 -25.0775 -25.0774 -25.0774 -8.5998 -8.5998 -8.5988 -8.5988 -8.2173 -8.2173 -8.2145 -8.2145 -7.4767 -7.4767 -7.4714 -7.4714 -7.3016 -7.3016 -7.2923 -7.2923 -7.0539 -7.0539 -7.0490 -7.0490 -6.7433 -6.7433 -6.7359 -6.7359 0.3222 0.3222 0.3655 0.3655 1.7427 1.7427 1.7678 1.7678 3.6673 3.6673 3.6983 3.6983 4.1968 4.1968 4.2267 4.2267 4.9620 4.9620 5.1907 5.1907 5.5086 5.5086 5.7751 5.7751 6.0533 6.0533 6.2241 6.2241 6.5155 6.5155 6.5423 6.5423 6.8159 6.8159 6.8812 6.8812 6.8982 6.8982 6.9738 6.9738 7.0212 7.0212 7.0690 7.0690 7.1095 7.1095 7.1404 7.1404 7.3096 7.3096 7.3452 7.3452 7.4138 7.4138 7.4526 7.4526 7.5564 7.5564 7.5879 7.5879 7.6352 7.6352 7.6599 7.6599 7.6999 7.6999 7.7117 7.7117 7.7547 7.7547 7.7672 7.7672 7.8221 7.8221 7.8468 7.8468 7.8701 7.8701 7.9032 7.9032 7.9391 7.9391 7.9773 7.9773 7.9960 7.9960 8.0293 8.0293 8.0661 8.0661 8.0802 8.0802 8.1315 8.1315 8.1491 8.1491 8.1935 8.1935 8.2065 8.2065 8.2575 8.2575 8.2662 8.2662 8.5917 8.5917 8.6133 8.6133 8.7231 8.7231 8.7421 8.7421 8.9486 8.9486 9.0055 9.0055 9.2065 9.2065 9.3896 9.3896 9.4203 9.4203 9.4869 9.4869 9.6985 9.6985 9.8301 9.8301 10.1983 10.1983 10.3472 10.3472 11.1190 11.1190 11.4059 11.4059 11.6424 11.6424 11.8687 11.8687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7220 0.7220 0.0382 0.0382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.9616 ev ! total energy = -1134.48411416 Ry Harris-Foulkes estimate = -1134.48411416 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -242.19501295 Ry hartree contribution = 258.49920683 Ry xc contribution = -429.21126927 Ry ewald contribution = -721.57613482 Ry smearing contrib. (-TS) = -0.00090394 Ry convergence has been achieved in 23 iterations Writing output data file SrxNiBx2.save init_run : 5.72s CPU 5.94s WALL ( 1 calls) electrons : 254.70s CPU 257.30s WALL ( 1 calls) Called by init_run: wfcinit : 5.16s CPU 5.26s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 214.89s CPU 217.08s WALL ( 23 calls) sum_band : 35.36s CPU 35.72s WALL ( 23 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 24 calls) v_h : 0.02s CPU 0.02s WALL ( 24 calls) v_xc : 0.16s CPU 0.16s WALL ( 24 calls) newd : 4.16s CPU 4.20s WALL ( 24 calls) mix_rho : 0.13s CPU 0.14s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.34s WALL ( 705 calls) cegterg : 207.80s CPU 209.73s WALL ( 345 calls) Called by sum_band: sum_band:bec : 5.70s CPU 5.67s WALL ( 345 calls) addusdens : 1.89s CPU 1.90s WALL ( 23 calls) Called by *egterg: h_psi : 127.93s CPU 129.80s WALL ( 1170 calls) s_psi : 22.25s CPU 22.20s WALL ( 1170 calls) g_psi : 0.12s CPU 0.14s WALL ( 810 calls) cdiaghg : 41.28s CPU 41.48s WALL ( 1155 calls) cegterg:over : 7.92s CPU 7.95s WALL ( 810 calls) cegterg:upda : 4.62s CPU 4.54s WALL ( 810 calls) cegterg:last : 3.13s CPU 3.11s WALL ( 367 calls) cdiaghg:chol : 2.09s CPU 2.05s WALL ( 1155 calls) cdiaghg:inve : 1.59s CPU 1.62s WALL ( 1155 calls) cdiaghg:para : 3.01s CPU 3.13s WALL ( 2310 calls) Called by h_psi: h_psi:vloc : 94.66s CPU 96.54s WALL ( 1170 calls) h_psi:vnl : 33.08s CPU 33.06s WALL ( 1170 calls) add_vuspsi : 17.15s CPU 17.17s WALL ( 1170 calls) General routines calbec : 22.66s CPU 22.66s WALL ( 1515 calls) fft : 0.45s CPU 0.47s WALL ( 728 calls) ffts : 0.05s CPU 0.07s WALL ( 188 calls) fftw : 109.85s CPU 111.81s WALL ( 678764 calls) interpolate : 0.16s CPU 0.18s WALL ( 188 calls) Parallel routines fft_scatter : 72.56s CPU 74.31s WALL ( 679680 calls) PWSCF : 4m27.87s CPU 4m33.63s WALL This run was terminated on: 21:15:43 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=