Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20:36:21 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 23 6 4316 1065 156 Max 60 24 7 4325 1102 165 Sum 4237 1677 469 311095 77593 11489 bravais-lattice index = 14 lattice parameter (alat) = 9.3220 a.u. unit-cell volume = 2109.9042 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 9.322018 celldm(2)= 1.442327 celldm(3)= 1.805798 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 1.442327 0.000000 ) a(3) = ( 0.000000 0.000000 1.805798 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.693324 -0.000000 ) b(3) = ( 0.000000 0.000000 0.553772 ) PseudoPot. # 1 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 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 Au 11.00 196.96660 Au( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7211636 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9028988 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7211636 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9028988 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7211636 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9028988 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7211636 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9028988 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1845906), wk = 0.0333333 k( 3) = ( 0.0000000 0.1733310 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1733310 0.1845906), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3466620 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3466620 0.1845906), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1845906), wk = 0.0666667 k( 9) = ( 0.2000000 0.1733310 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1733310 0.1845906), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3466620 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3466620 0.1845906), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1845906), wk = 0.0666667 k( 15) = ( 0.4000000 0.1733310 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1733310 0.1845906), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3466620 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3466620 0.1845906), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 311095 G-vectors FFT dimensions: ( 64, 90, 120) Smooth grid: 77593 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 288, 158) NL pseudopotentials 0.90 Mb ( 144, 408) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 4317) G-vector shells 0.02 Mb ( 2188) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.78 Mb ( 288, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.97 Mb ( 408, 2, 158) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 131.96701, renormalised to 132.00000 Starting wfc are 280 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 49.3 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.2 secs total energy = -1008.25075974 Ry Harris-Foulkes estimate = -1009.35401739 Ry estimated scf accuracy < 1.46521940 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.0 total cpu time spent up to now is 43.0 secs total energy = -1008.49957964 Ry Harris-Foulkes estimate = -1009.96733027 Ry estimated scf accuracy < 3.26810876 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.0 total cpu time spent up to now is 55.1 secs total energy = -1009.00562807 Ry Harris-Foulkes estimate = -1009.02124979 Ry estimated scf accuracy < 0.03032752 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 4.5 total cpu time spent up to now is 73.9 secs total energy = -1009.03820308 Ry Harris-Foulkes estimate = -1009.04680306 Ry estimated scf accuracy < 0.02263698 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 2.0 total cpu time spent up to now is 84.4 secs total energy = -1009.04028839 Ry Harris-Foulkes estimate = -1009.04192566 Ry estimated scf accuracy < 0.00500582 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-06, avg # of iterations = 2.4 total cpu time spent up to now is 95.5 secs total energy = -1009.04078522 Ry Harris-Foulkes estimate = -1009.04106544 Ry estimated scf accuracy < 0.00052131 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 4.2 total cpu time spent up to now is 111.9 secs total energy = -1009.04101668 Ry Harris-Foulkes estimate = -1009.04109022 Ry estimated scf accuracy < 0.00020004 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.2 total cpu time spent up to now is 122.6 secs total energy = -1009.04103661 Ry Harris-Foulkes estimate = -1009.04104084 Ry estimated scf accuracy < 0.00001192 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-09, avg # of iterations = 4.0 total cpu time spent up to now is 137.3 secs total energy = -1009.04104180 Ry Harris-Foulkes estimate = -1009.04104185 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.4 total cpu time spent up to now is 151.5 secs total energy = -1009.04104183 Ry Harris-Foulkes estimate = -1009.04104190 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 162.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9675 PWs) bands (ev): -31.1833 -31.1833 -31.1739 -31.1739 -31.1681 -31.1681 -31.1630 -31.1630 -30.8573 -30.8573 -30.8535 -30.8535 -30.8319 -30.8319 -30.8314 -30.8314 -12.1984 -12.1984 -12.1735 -12.1735 -12.1690 -12.1690 -12.1686 -12.1686 -11.9248 -11.9248 -11.9192 -11.9192 -11.8525 -11.8525 -11.7931 -11.7931 -10.8275 -10.8275 -10.7762 -10.7762 -10.7751 -10.7751 -10.7626 -10.7626 -10.7548 -10.7548 -10.7269 -10.7269 -10.7017 -10.7017 -10.6754 -10.6754 -10.5390 -10.5390 -10.4838 -10.4838 -10.4332 -10.4332 -10.4139 -10.4139 -10.4101 -10.4101 -10.3792 -10.3792 -10.3417 -10.3417 -10.3162 -10.3162 5.2613 5.2613 5.8980 5.8980 5.9064 5.9064 5.9635 5.9635 6.0142 6.0142 6.0347 6.0347 6.0759 6.0759 6.0769 6.0769 6.1254 6.1254 6.9561 6.9561 7.0767 7.0767 7.1905 7.1905 7.2534 7.2534 7.2886 7.2886 7.3295 7.3295 7.3369 7.3369 7.4194 7.4194 7.4670 7.4670 7.4850 7.4850 7.5013 7.5013 7.5634 7.5634 7.5697 7.5697 7.6827 7.6827 7.7754 7.7754 9.3586 9.3586 9.3756 9.3756 10.7098 10.7098 10.7536 10.7536 10.8222 10.8222 10.9455 10.9455 11.0085 11.0085 11.1779 11.1779 11.2206 11.2206 11.8528 11.8528 12.0857 12.0857 12.3885 12.3885 12.5938 12.5938 12.6749 12.6749 12.7532 12.7532 12.7579 12.7579 12.9464 12.9464 12.9810 12.9810 13.0995 13.0995 13.4119 13.4119 13.5260 13.5260 13.5438 13.5438 13.5588 13.5588 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 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 = 0.0000 0.0000 0.1846 ( 9699 PWs) bands (ev): -31.1814 -31.1814 -31.1770 -31.1770 -31.1662 -31.1662 -31.1639 -31.1639 -30.8564 -30.8564 -30.8545 -30.8545 -30.8318 -30.8318 -30.8315 -30.8315 -12.1951 -12.1951 -12.1841 -12.1841 -12.1675 -12.1675 -12.1638 -12.1638 -11.9247 -11.9247 -11.9220 -11.9220 -11.8355 -11.8355 -11.8063 -11.8063 -10.8211 -10.8211 -10.7995 -10.7995 -10.7756 -10.7756 -10.7689 -10.7689 -10.7383 -10.7383 -10.7180 -10.7180 -10.6992 -10.6992 -10.6798 -10.6798 -10.5244 -10.5244 -10.4945 -10.4945 -10.4343 -10.4343 -10.4247 -10.4247 -10.3939 -10.3939 -10.3760 -10.3760 -10.3427 -10.3427 -10.3271 -10.3271 5.5292 5.5292 5.9020 5.9020 5.9168 5.9168 5.9848 5.9848 6.0107 6.0107 6.0253 6.0253 6.0546 6.0546 6.0838 6.0838 6.1062 6.1062 6.2801 6.2801 7.1740 7.1740 7.2333 7.2333 7.2997 7.2997 7.3194 7.3194 7.3480 7.3480 7.3767 7.3767 7.4293 7.4293 7.4458 7.4458 7.4701 7.4701 7.4981 7.4981 7.5571 7.5571 7.5823 7.5823 7.6563 7.6563 7.7410 7.7410 9.7263 9.7263 9.9316 9.9316 10.4184 10.4184 10.5535 10.5535 10.6017 10.6017 10.7457 10.7457 10.9351 10.9351 11.0388 11.0388 11.5842 11.5842 12.0366 12.0366 12.2141 12.2141 12.3373 12.3373 12.3933 12.3933 12.5997 12.5997 12.6585 12.6585 12.8876 12.8876 12.9935 12.9935 13.0853 13.0853 13.2072 13.2072 13.2693 13.2693 13.3512 13.3512 13.4656 13.4656 13.7395 13.7395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733-0.0000 ( 9696 PWs) bands (ev): -31.1810 -31.1810 -31.1724 -31.1724 -31.1703 -31.1703 -31.1646 -31.1646 -30.8574 -30.8574 -30.8547 -30.8547 -30.8313 -30.8313 -30.8309 -30.8309 -12.1942 -12.1942 -12.1779 -12.1779 -12.1708 -12.1708 -12.1669 -12.1669 -11.9199 -11.9199 -11.9124 -11.9124 -11.8521 -11.8521 -11.8059 -11.8059 -10.8164 -10.8164 -10.7817 -10.7817 -10.7761 -10.7761 -10.7592 -10.7592 -10.7419 -10.7419 -10.7340 -10.7340 -10.7145 -10.7145 -10.6789 -10.6789 -10.5236 -10.5236 -10.4912 -10.4912 -10.4341 -10.4341 -10.4234 -10.4234 -10.4008 -10.4008 -10.3831 -10.3831 -10.3417 -10.3417 -10.3183 -10.3183 5.4982 5.4982 5.9263 5.9263 5.9439 5.9439 5.9867 5.9867 6.0061 6.0061 6.0458 6.0458 6.0618 6.0618 6.0834 6.0834 6.1125 6.1125 6.9544 6.9544 7.0593 7.0593 7.1698 7.1698 7.2527 7.2527 7.2888 7.2888 7.3334 7.3334 7.3723 7.3723 7.4242 7.4242 7.4716 7.4716 7.4922 7.4922 7.4992 7.4992 7.5462 7.5462 7.5636 7.5636 7.6304 7.6304 7.6438 7.6438 9.2445 9.2445 9.6967 9.6967 9.8976 9.8976 10.7632 10.7632 10.8175 10.8175 11.0093 11.0093 11.1531 11.1531 11.2412 11.2412 11.4616 11.4616 11.5212 11.5212 11.6120 11.6120 12.3234 12.3234 12.5245 12.5245 12.6250 12.6250 12.6494 12.6494 12.7822 12.7822 12.9088 12.9088 13.0816 13.0816 13.2826 13.2827 13.3114 13.3114 13.3400 13.3400 13.6857 13.6857 13.8026 13.8027 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 0.1846 ( 9725 PWs) bands (ev): -31.1794 -31.1794 -31.1755 -31.1755 -31.1679 -31.1679 -31.1655 -31.1655 -30.8567 -30.8567 -30.8554 -30.8554 -30.8311 -30.8311 -30.8310 -30.8310 -12.1923 -12.1923 -12.1845 -12.1845 -12.1686 -12.1686 -12.1654 -12.1654 -11.9179 -11.9179 -11.9131 -11.9131 -11.8407 -11.8407 -11.8173 -11.8173 -10.8164 -10.8164 -10.8025 -10.8025 -10.7701 -10.7701 -10.7567 -10.7567 -10.7390 -10.7390 -10.7238 -10.7238 -10.7054 -10.7054 -10.6870 -10.6870 -10.5144 -10.5144 -10.4966 -10.4966 -10.4340 -10.4340 -10.4227 -10.4227 -10.4003 -10.4003 -10.3914 -10.3914 -10.3358 -10.3358 -10.3238 -10.3238 5.7435 5.7435 5.9388 5.9388 5.9491 5.9491 6.0013 6.0013 6.0137 6.0137 6.0352 6.0352 6.0573 6.0573 6.0788 6.0788 6.0969 6.0969 6.4523 6.4523 7.0463 7.0463 7.1797 7.1797 7.2938 7.2938 7.3238 7.3238 7.3651 7.3651 7.3848 7.3848 7.4151 7.4151 7.4239 7.4239 7.4793 7.4793 7.4897 7.4897 7.5388 7.5388 7.5614 7.5614 7.6565 7.6565 7.6823 7.6823 9.6127 9.6127 9.7216 9.7216 9.8994 9.8994 10.4456 10.4456 10.7754 10.7754 10.9451 10.9451 11.0301 11.0301 11.1881 11.1881 11.5080 11.5080 11.8390 11.8390 11.9577 11.9577 12.1107 12.1107 12.4954 12.4954 12.5234 12.5234 12.7299 12.7299 12.7641 12.7641 12.9538 12.9538 13.0407 13.0407 13.1693 13.1693 13.2366 13.2366 13.3511 13.3511 13.6502 13.6502 13.7864 13.7864 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 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 = 0.0000-0.3467 0.0000 ( 9724 PWs) bands (ev): -31.1757 -31.1757 -31.1757 -31.1757 -31.1685 -31.1685 -31.1685 -31.1685 -30.8567 -30.8567 -30.8567 -30.8567 -30.8305 -30.8305 -30.8305 -30.8305 -12.1857 -12.1857 -12.1857 -12.1857 -12.1693 -12.1693 -12.1693 -12.1693 -11.9107 -11.9107 -11.9107 -11.9107 -11.8347 -11.8347 -11.8347 -11.8347 -10.7942 -10.7942 -10.7942 -10.7942 -10.7686 -10.7686 -10.7686 -10.7686 -10.7372 -10.7372 -10.7372 -10.7372 -10.7032 -10.7032 -10.7032 -10.7032 -10.5002 -10.5002 -10.5002 -10.5002 -10.4286 -10.4286 -10.4286 -10.4286 -10.4014 -10.4014 -10.4014 -10.4014 -10.3271 -10.3271 -10.3271 -10.3271 5.9541 5.9541 5.9541 5.9541 5.9774 5.9774 5.9774 5.9774 6.0545 6.0545 6.0545 6.0545 6.0810 6.0810 6.0810 6.0810 6.2133 6.2133 6.2133 6.2133 7.1804 7.1804 7.1804 7.1804 7.3370 7.3370 7.3370 7.3370 7.4004 7.4004 7.4004 7.4004 7.4454 7.4454 7.4454 7.4454 7.4986 7.4986 7.4986 7.4986 7.5396 7.5396 7.5396 7.5396 7.6160 7.6160 7.6160 7.6160 9.2237 9.2237 9.2237 9.2237 10.3807 10.3807 10.3807 10.3807 10.9067 10.9067 10.9067 10.9067 11.1134 11.1134 11.1134 11.1134 11.3781 11.3781 11.3781 11.3781 11.8596 11.8596 11.8596 11.8596 12.5173 12.5173 12.5173 12.5173 12.7117 12.7117 12.7117 12.7117 12.8613 12.8613 12.8613 12.8613 13.1194 13.1194 13.1194 13.1194 13.7483 13.7483 13.7484 13.7484 14.0751 14.0752 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 0.0001 0.0001 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 = 0.0000-0.3467 0.1846 ( 9738 PWs) bands (ev): -31.1752 -31.1752 -31.1752 -31.1752 -31.1690 -31.1690 -31.1690 -31.1690 -30.8567 -30.8567 -30.8567 -30.8567 -30.8305 -30.8305 -30.8305 -30.8305 -12.1870 -12.1870 -12.1870 -12.1870 -12.1686 -12.1686 -12.1686 -12.1686 -11.9063 -11.9063 -11.9063 -11.9063 -11.8384 -11.8384 -11.8384 -11.8384 -10.8057 -10.8057 -10.8057 -10.8057 -10.7646 -10.7646 -10.7646 -10.7646 -10.7248 -10.7248 -10.7248 -10.7248 -10.7048 -10.7048 -10.7048 -10.7048 -10.5029 -10.5029 -10.5029 -10.5029 -10.4243 -10.4243 -10.4243 -10.4243 -10.4078 -10.4078 -10.4078 -10.4078 -10.3260 -10.3260 -10.3260 -10.3260 5.9706 5.9706 5.9706 5.9706 6.0004 6.0004 6.0004 6.0004 6.0438 6.0438 6.0438 6.0438 6.0665 6.0665 6.0665 6.0665 6.4033 6.4033 6.4033 6.4033 6.8761 6.8761 6.8761 6.8761 7.3418 7.3418 7.3418 7.3418 7.4141 7.4141 7.4141 7.4141 7.4337 7.4337 7.4337 7.4337 7.4907 7.4907 7.4907 7.4907 7.5428 7.5428 7.5428 7.5428 7.6067 7.6067 7.6067 7.6067 9.4614 9.4614 9.4614 9.4614 10.0661 10.0661 10.0661 10.0661 10.9256 10.9256 10.9256 10.9256 11.1888 11.1888 11.1888 11.1888 11.5257 11.5257 11.5257 11.5257 11.7356 11.7356 11.7356 11.7356 12.6896 12.6896 12.6896 12.6896 12.8076 12.8076 12.8076 12.8076 12.9230 12.9230 12.9230 12.9230 13.0160 13.0160 13.0160 13.0160 13.6604 13.6604 13.6604 13.6604 14.0364 14.0365 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 0.3940 0.3940 0.3940 0.3940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9701 PWs) bands (ev): -31.1814 -31.1814 -31.1740 -31.1740 -31.1676 -31.1676 -31.1634 -31.1634 -30.8548 -30.8548 -30.8522 -30.8522 -30.8343 -30.8343 -30.8342 -30.8342 -12.1976 -12.1976 -12.1761 -12.1761 -12.1682 -12.1682 -12.1626 -12.1626 -11.9215 -11.9215 -11.9207 -11.9207 -11.8654 -11.8654 -11.8129 -11.8129 -10.8203 -10.8203 -10.7891 -10.7891 -10.7761 -10.7761 -10.7593 -10.7593 -10.7506 -10.7506 -10.7294 -10.7294 -10.7092 -10.7092 -10.6746 -10.6746 -10.5173 -10.5173 -10.4789 -10.4789 -10.4365 -10.4365 -10.4264 -10.4264 -10.3940 -10.3940 -10.3685 -10.3685 -10.3460 -10.3460 -10.3359 -10.3359 5.5732 5.5732 5.9034 5.9034 5.9212 5.9212 5.9811 5.9811 6.0052 6.0052 6.0239 6.0239 6.0519 6.0519 6.0891 6.0891 6.1091 6.1091 7.0156 7.0156 7.1577 7.1577 7.1990 7.1990 7.2634 7.2634 7.2735 7.2735 7.3127 7.3127 7.3785 7.3785 7.4086 7.4086 7.4782 7.4782 7.5160 7.5160 7.5572 7.5572 7.5771 7.5771 7.6022 7.6022 7.6574 7.6574 7.7427 7.7427 9.5881 9.5881 9.6639 9.6639 10.5506 10.5506 10.6198 10.6198 10.8210 10.8210 11.0810 11.0810 11.0903 11.0903 11.1861 11.1861 11.2951 11.2951 11.5664 11.5664 11.8916 11.8916 12.3807 12.3807 12.4221 12.4221 12.5811 12.5811 12.6186 12.6186 12.6406 12.6406 12.7752 12.7752 13.0231 13.0231 13.1227 13.1227 13.1339 13.1339 13.3096 13.3096 13.5155 13.5155 13.6441 13.6441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1846 ( 9698 PWs) bands (ev): -31.1799 -31.1799 -31.1763 -31.1763 -31.1661 -31.1661 -31.1641 -31.1641 -30.8541 -30.8541 -30.8528 -30.8528 -30.8343 -30.8343 -30.8342 -30.8342 -12.1942 -12.1942 -12.1843 -12.1843 -12.1661 -12.1661 -12.1602 -12.1602 -11.9250 -11.9250 -11.9192 -11.9192 -11.8507 -11.8507 -11.8247 -11.8247 -10.8223 -10.8223 -10.7980 -10.7980 -10.7801 -10.7801 -10.7645 -10.7645 -10.7364 -10.7364 -10.7228 -10.7228 -10.7003 -10.7003 -10.6808 -10.6808 -10.5127 -10.5127 -10.4830 -10.4830 -10.4369 -10.4369 -10.4282 -10.4282 -10.3951 -10.3951 -10.3718 -10.3718 -10.3467 -10.3467 -10.3333 -10.3333 5.8064 5.8064 5.9049 5.9049 5.9404 5.9404 5.9953 5.9953 6.0096 6.0096 6.0192 6.0192 6.0542 6.0542 6.0792 6.0792 6.0954 6.0954 6.4945 6.4945 7.2094 7.2094 7.2478 7.2478 7.2733 7.2733 7.3286 7.3286 7.3573 7.3573 7.3911 7.3911 7.4161 7.4161 7.4497 7.4497 7.4901 7.4901 7.5350 7.5350 7.5497 7.5497 7.5943 7.5943 7.6536 7.6536 7.7126 7.7126 9.8089 9.8089 10.1422 10.1422 10.3211 10.3211 10.5768 10.5768 10.7703 10.7703 10.8808 10.8808 11.1063 11.1063 11.1401 11.1401 11.3005 11.3005 11.4864 11.4864 12.0723 12.0723 12.3076 12.3076 12.3891 12.3891 12.5132 12.5132 12.6122 12.6122 12.6784 12.6784 12.7786 12.7786 12.8260 12.8260 13.1758 13.1758 13.2988 13.2988 13.3733 13.3733 13.4834 13.4835 13.6593 13.6596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733-0.0000 ( 9698 PWs) bands (ev): -31.1794 -31.1794 -31.1724 -31.1724 -31.1696 -31.1696 -31.1649 -31.1649 -30.8549 -30.8549 -30.8531 -30.8531 -30.8338 -30.8338 -30.8337 -30.8337 -12.1934 -12.1934 -12.1749 -12.1749 -12.1712 -12.1712 -12.1646 -12.1646 -11.9186 -11.9186 -11.9147 -11.9147 -11.8648 -11.8648 -11.8241 -11.8241 -10.8130 -10.8130 -10.7856 -10.7856 -10.7736 -10.7736 -10.7579 -10.7579 -10.7444 -10.7444 -10.7345 -10.7345 -10.7115 -10.7115 -10.6819 -10.6819 -10.5156 -10.5156 -10.4872 -10.4872 -10.4403 -10.4403 -10.4219 -10.4219 -10.4022 -10.4022 -10.3747 -10.3747 -10.3411 -10.3411 -10.3277 -10.3277 5.7795 5.7795 5.9280 5.9280 5.9518 5.9518 5.9964 5.9964 6.0018 6.0018 6.0460 6.0460 6.0612 6.0612 6.0844 6.0844 6.1134 6.1134 7.0259 7.0259 7.1124 7.1124 7.2202 7.2202 7.2552 7.2552 7.3046 7.3046 7.3520 7.3520 7.4061 7.4061 7.4291 7.4291 7.4777 7.4777 7.4905 7.4905 7.5271 7.5271 7.5557 7.5557 7.5846 7.5846 7.6420 7.6420 7.6756 7.6756 9.5210 9.5210 9.7373 9.7373 9.9525 9.9525 10.6089 10.6089 10.8182 10.8182 11.0071 11.0071 11.1279 11.1279 11.2113 11.2113 11.2596 11.2596 11.5342 11.5342 11.5892 11.5892 12.2190 12.2190 12.4449 12.4449 12.5151 12.5151 12.6062 12.6062 12.7845 12.7845 12.8327 12.8327 12.8672 12.8672 13.1097 13.1097 13.1395 13.1395 13.2982 13.2982 13.4228 13.4228 13.7565 13.7566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 0.1846 ( 9694 PWs) bands (ev): -31.1780 -31.1780 -31.1748 -31.1748 -31.1677 -31.1677 -31.1657 -31.1657 -30.8545 -30.8545 -30.8535 -30.8535 -30.8338 -30.8338 -30.8337 -30.8337 -12.1910 -12.1910 -12.1830 -12.1830 -12.1676 -12.1676 -12.1627 -12.1627 -11.9187 -11.9187 -11.9138 -11.9138 -11.8549 -11.8549 -11.8343 -11.8343 -10.8193 -10.8193 -10.7990 -10.7990 -10.7672 -10.7672 -10.7560 -10.7560 -10.7371 -10.7371 -10.7270 -10.7270 -10.7040 -10.7040 -10.6883 -10.6883 -10.5140 -10.5140 -10.4902 -10.4902 -10.4411 -10.4411 -10.4308 -10.4308 -10.3951 -10.3951 -10.3775 -10.3775 -10.3388 -10.3388 -10.3285 -10.3285 5.9200 5.9200 5.9463 5.9463 5.9818 5.9818 6.0047 6.0047 6.0185 6.0185 6.0413 6.0413 6.0642 6.0642 6.0873 6.0873 6.1305 6.1305 6.6461 6.6461 7.1096 7.1096 7.2189 7.2189 7.2858 7.2858 7.3336 7.3336 7.3640 7.3640 7.3948 7.3948 7.4269 7.4269 7.4546 7.4546 7.4865 7.4865 7.5318 7.5318 7.5485 7.5485 7.5784 7.5784 7.6480 7.6480 7.6766 7.6766 9.7153 9.7153 9.8477 9.8477 9.9714 9.9714 10.2942 10.2942 10.7894 10.7894 10.9221 10.9221 11.1386 11.1386 11.1892 11.1892 11.3401 11.3401 11.5484 11.5484 11.8980 11.8980 12.0512 12.0512 12.3793 12.3793 12.4875 12.4875 12.5996 12.5996 12.7101 12.7101 12.8379 12.8379 12.9647 12.9647 13.1203 13.1203 13.1697 13.1697 13.4346 13.4346 13.5086 13.5086 13.7183 13.7184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3467 0.0000 ( 9730 PWs) bands (ev): -31.1745 -31.1745 -31.1745 -31.1745 -31.1687 -31.1687 -31.1687 -31.1687 -30.8546 -30.8546 -30.8545 -30.8545 -30.8333 -30.8333 -30.8333 -30.8333 -12.1862 -12.1862 -12.1791 -12.1791 -12.1698 -12.1698 -12.1687 -12.1687 -11.9133 -11.9133 -11.9118 -11.9118 -11.8530 -11.8530 -11.8461 -11.8461 -10.7985 -10.7985 -10.7896 -10.7896 -10.7670 -10.7670 -10.7648 -10.7648 -10.7471 -10.7471 -10.7211 -10.7211 -10.7040 -10.7040 -10.7040 -10.7040 -10.5050 -10.5050 -10.5020 -10.5020 -10.4522 -10.4522 -10.4196 -10.4196 -10.3927 -10.3927 -10.3885 -10.3885 -10.3319 -10.3319 -10.3261 -10.3261 5.9507 5.9507 5.9576 5.9576 5.9883 5.9883 6.0020 6.0020 6.0426 6.0426 6.0570 6.0570 6.0802 6.0802 6.1085 6.1085 6.4218 6.4218 6.4305 6.4305 7.1733 7.1733 7.2646 7.2646 7.3164 7.3164 7.3501 7.3501 7.3895 7.3895 7.4375 7.4375 7.4609 7.4609 7.4656 7.4656 7.5150 7.5150 7.5272 7.5272 7.5448 7.5448 7.5947 7.5947 7.5987 7.5987 7.6103 7.6103 9.4274 9.4274 9.4504 9.4504 10.1893 10.1893 10.2047 10.2047 10.8880 10.8880 10.9504 10.9504 11.0899 11.0899 11.0911 11.0911 11.2558 11.2558 11.3253 11.3253 11.6980 11.6980 11.7506 11.7506 12.5527 12.5527 12.5689 12.5689 12.6052 12.6052 12.6234 12.6234 12.7898 12.7898 12.8077 12.8077 13.1574 13.1574 13.1778 13.1778 13.4183 13.4183 13.4883 13.4883 13.8745 13.8750 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 0.9113 0.9113 0.1777 0.1777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3467 0.1846 ( 9700 PWs) bands (ev): -31.1741 -31.1741 -31.1741 -31.1741 -31.1691 -31.1691 -31.1691 -31.1691 -30.8545 -30.8545 -30.8545 -30.8545 -30.8333 -30.8333 -30.8333 -30.8333 -12.1861 -12.1861 -12.1830 -12.1830 -12.1679 -12.1679 -12.1670 -12.1670 -11.9096 -11.9096 -11.9090 -11.9090 -11.8543 -11.8543 -11.8507 -11.8507 -10.8096 -10.8096 -10.8053 -10.8053 -10.7528 -10.7528 -10.7526 -10.7526 -10.7366 -10.7366 -10.7246 -10.7246 -10.7055 -10.7055 -10.7029 -10.7029 -10.5089 -10.5089 -10.5058 -10.5058 -10.4464 -10.4464 -10.4327 -10.4327 -10.3869 -10.3869 -10.3868 -10.3868 -10.3300 -10.3300 -10.3273 -10.3273 5.9629 5.9629 5.9645 5.9645 6.0056 6.0056 6.0138 6.0138 6.0446 6.0446 6.0481 6.0481 6.0675 6.0675 6.0877 6.0877 6.5979 6.5979 6.6040 6.6040 6.9865 6.9865 7.0157 7.0157 7.3135 7.3135 7.3418 7.3418 7.3940 7.3940 7.4174 7.4174 7.4533 7.4533 7.4598 7.4598 7.4978 7.4978 7.5216 7.5216 7.5695 7.5695 7.5740 7.5740 7.6202 7.6202 7.6208 7.6208 9.5738 9.5738 9.5797 9.5797 9.9836 9.9836 9.9922 9.9922 10.8107 10.8107 10.8176 10.8176 11.0695 11.0695 11.0778 11.0778 11.4659 11.4659 11.5018 11.5018 11.7555 11.7555 11.7658 11.7658 12.5371 12.5371 12.5444 12.5444 12.7695 12.7695 12.7892 12.7892 12.8555 12.8555 12.8760 12.8760 13.1204 13.1204 13.1290 13.1290 13.4076 13.4076 13.4103 13.4103 13.8393 13.8395 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 0.1306 0.1306 0.0659 0.0659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9678 PWs) bands (ev): -31.1777 -31.1777 -31.1748 -31.1748 -31.1661 -31.1661 -31.1645 -31.1645 -30.8483 -30.8483 -30.8479 -30.8479 -30.8410 -30.8410 -30.8404 -30.8404 -12.1944 -12.1944 -12.1865 -12.1865 -12.1595 -12.1595 -12.1555 -12.1555 -11.9155 -11.9155 -11.9035 -11.9035 -11.8923 -11.8923 -11.8594 -11.8594 -10.8060 -10.8060 -10.8009 -10.8009 -10.7910 -10.7910 -10.7736 -10.7736 -10.7358 -10.7358 -10.7275 -10.7275 -10.6931 -10.6931 -10.6791 -10.6791 -10.4994 -10.4994 -10.4612 -10.4612 -10.4535 -10.4535 -10.4360 -10.4360 -10.3774 -10.3774 -10.3674 -10.3674 -10.3586 -10.3586 -10.3435 -10.3435 5.9349 5.9349 5.9443 5.9443 5.9670 5.9670 5.9898 5.9898 6.0227 6.0227 6.0327 6.0327 6.0494 6.0494 6.0778 6.0778 6.4227 6.4227 7.0459 7.0459 7.1620 7.1620 7.2360 7.2360 7.2525 7.2525 7.2896 7.2896 7.3528 7.3528 7.4070 7.4070 7.4390 7.4390 7.4594 7.4594 7.5004 7.5004 7.5546 7.5546 7.6264 7.6264 7.6652 7.6652 7.6909 7.6909 7.7307 7.7307 9.6596 9.6596 9.8855 9.8855 10.0460 10.0460 10.5066 10.5066 10.7571 10.7571 10.9830 10.9830 11.3244 11.3244 11.4572 11.4572 11.6186 11.6186 11.7720 11.7720 11.9127 11.9127 12.2242 12.2242 12.4280 12.4280 12.4837 12.4837 12.5140 12.5140 12.6511 12.6511 12.6671 12.6671 12.9054 12.9054 12.9351 12.9351 13.0533 13.0533 13.2125 13.2125 13.3326 13.3326 13.5117 13.5174 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 0.9997 0.9997 0.0426 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1846 ( 9683 PWs) bands (ev): -31.1770 -31.1770 -31.1756 -31.1756 -31.1656 -31.1656 -31.1649 -31.1649 -30.8482 -30.8482 -30.8480 -30.8480 -30.8409 -30.8409 -30.8406 -30.8406 -12.1928 -12.1928 -12.1890 -12.1890 -12.1583 -12.1583 -12.1550 -12.1550 -11.9143 -11.9143 -11.9072 -11.9072 -11.8826 -11.8826 -11.8668 -11.8668 -10.8225 -10.8225 -10.8121 -10.8121 -10.7730 -10.7730 -10.7620 -10.7620 -10.7324 -10.7324 -10.7260 -10.7260 -10.6911 -10.6911 -10.6796 -10.6796 -10.5038 -10.5038 -10.4879 -10.4879 -10.4466 -10.4466 -10.4268 -10.4268 -10.3753 -10.3753 -10.3631 -10.3631 -10.3597 -10.3597 -10.3429 -10.3429 5.9253 5.9253 5.9494 5.9494 5.9818 5.9818 6.0013 6.0013 6.0208 6.0208 6.0392 6.0392 6.0548 6.0548 6.0712 6.0712 6.5906 6.5906 6.9356 6.9356 7.2110 7.2110 7.2659 7.2659 7.2897 7.2897 7.3044 7.3044 7.3497 7.3497 7.3839 7.3839 7.4385 7.4385 7.4493 7.4493 7.4959 7.4959 7.5191 7.5191 7.5652 7.5652 7.6180 7.6180 7.6480 7.6480 7.7010 7.7010 9.3250 9.3250 9.4880 9.4880 10.5697 10.5697 10.7900 10.7900 10.9912 10.9912 11.1752 11.1752 11.2890 11.2890 11.4217 11.4217 11.6923 11.6923 11.7853 11.7853 11.9141 11.9141 12.1738 12.1738 12.2227 12.2227 12.3557 12.3557 12.5193 12.5193 12.6591 12.6591 12.6932 12.6932 12.7588 12.7588 12.8713 12.8713 13.0480 13.0480 13.2488 13.2488 13.2796 13.2796 13.4829 13.4829 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 0.9398 0.9398 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733-0.0000 ( 9702 PWs) bands (ev): -31.1760 -31.1760 -31.1733 -31.1733 -31.1678 -31.1678 -31.1660 -31.1660 -30.8484 -30.8484 -30.8482 -30.8482 -30.8408 -30.8408 -30.8403 -30.8403 -12.1894 -12.1894 -12.1817 -12.1817 -12.1630 -12.1630 -12.1604 -12.1604 -11.9125 -11.9125 -11.9043 -11.9043 -11.8916 -11.8916 -11.8663 -11.8663 -10.8021 -10.8021 -10.7937 -10.7937 -10.7741 -10.7741 -10.7591 -10.7591 -10.7468 -10.7468 -10.7391 -10.7391 -10.6947 -10.6947 -10.6877 -10.6877 -10.4994 -10.4994 -10.4747 -10.4747 -10.4642 -10.4642 -10.4402 -10.4402 -10.3747 -10.3747 -10.3629 -10.3629 -10.3519 -10.3519 -10.3378 -10.3378 5.9525 5.9525 5.9627 5.9627 5.9882 5.9882 6.0110 6.0110 6.0253 6.0253 6.0442 6.0442 6.0642 6.0642 6.0896 6.0896 6.5737 6.5737 7.1342 7.1342 7.1756 7.1756 7.2505 7.2505 7.2811 7.2811 7.3239 7.3239 7.3530 7.3530 7.4064 7.4064 7.4599 7.4599 7.4805 7.4805 7.5175 7.5175 7.5562 7.5562 7.5749 7.5749 7.6211 7.6211 7.6760 7.6760 7.6918 7.6918 9.6122 9.6122 9.8000 9.8000 9.8423 9.8423 9.9733 9.9733 10.7487 10.7487 11.2052 11.2052 11.3913 11.3913 11.4404 11.4404 11.5383 11.5383 11.5897 11.5897 11.7263 11.7263 11.9079 11.9079 12.5202 12.5202 12.5588 12.5588 12.6113 12.6113 12.6591 12.6591 12.6933 12.6933 12.8494 12.8494 12.8727 12.8727 12.9575 12.9575 13.2847 13.2847 13.3104 13.3104 13.3823 13.3823 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 0.5629 0.5629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 0.1846 ( 9685 PWs) bands (ev): -31.1754 -31.1754 -31.1741 -31.1741 -31.1673 -31.1673 -31.1664 -31.1664 -30.8484 -30.8484 -30.8482 -30.8482 -30.8407 -30.8407 -30.8404 -30.8404 -12.1877 -12.1877 -12.1840 -12.1840 -12.1622 -12.1622 -12.1595 -12.1595 -11.9115 -11.9115 -11.9063 -11.9063 -11.8849 -11.8849 -11.8725 -11.8725 -10.8133 -10.8133 -10.8023 -10.8023 -10.7629 -10.7629 -10.7552 -10.7552 -10.7395 -10.7395 -10.7339 -10.7339 -10.6947 -10.6947 -10.6894 -10.6894 -10.5043 -10.5043 -10.4919 -10.4919 -10.4572 -10.4572 -10.4384 -10.4384 -10.3713 -10.3713 -10.3599 -10.3599 -10.3519 -10.3519 -10.3380 -10.3380 5.9505 5.9505 5.9706 5.9706 5.9956 5.9956 6.0115 6.0115 6.0353 6.0353 6.0448 6.0448 6.0617 6.0617 6.0772 6.0772 6.7328 6.7328 7.0398 7.0398 7.1982 7.1982 7.2677 7.2677 7.3185 7.3185 7.3399 7.3399 7.3680 7.3680 7.3922 7.3922 7.4503 7.4503 7.4776 7.4776 7.5045 7.5045 7.5282 7.5282 7.5583 7.5583 7.5981 7.5981 7.6508 7.6508 7.6794 7.6794 9.2854 9.2854 9.3926 9.3926 9.9969 9.9969 10.2243 10.2243 10.9850 10.9850 11.2631 11.2631 11.3975 11.3975 11.4488 11.4488 11.6427 11.6427 11.6744 11.6744 11.8397 11.8397 11.9767 11.9767 12.4098 12.4098 12.4463 12.4463 12.5697 12.5697 12.6437 12.6437 12.7070 12.7070 12.7925 12.7925 12.8364 12.8364 12.9298 12.9298 13.2149 13.2149 13.2874 13.2874 13.5146 13.5147 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 0.9983 0.9983 0.9832 0.9832 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 = 0.4000-0.3467-0.0000 ( 9696 PWs) bands (ev): -31.1719 -31.1719 -31.1719 -31.1719 -31.1697 -31.1697 -31.1697 -31.1697 -30.8485 -30.8485 -30.8484 -30.8484 -30.8404 -30.8404 -30.8403 -30.8403 -12.1807 -12.1807 -12.1732 -12.1732 -12.1712 -12.1712 -12.1680 -12.1680 -11.9101 -11.9101 -11.9043 -11.9043 -11.8867 -11.8867 -11.8775 -11.8775 -10.7845 -10.7845 -10.7797 -10.7797 -10.7775 -10.7775 -10.7652 -10.7652 -10.7458 -10.7458 -10.7167 -10.7167 -10.7127 -10.7127 -10.7057 -10.7057 -10.4986 -10.4986 -10.4899 -10.4899 -10.4716 -10.4716 -10.4436 -10.4436 -10.3701 -10.3701 -10.3619 -10.3619 -10.3478 -10.3478 -10.3313 -10.3313 5.9694 5.9694 5.9863 5.9863 6.0086 6.0086 6.0173 6.0173 6.0335 6.0335 6.0631 6.0631 6.0651 6.0651 6.1016 6.1016 6.9312 6.9312 6.9454 6.9454 7.2670 7.2670 7.2833 7.2833 7.3044 7.3044 7.3937 7.3937 7.3984 7.3984 7.4414 7.4414 7.4508 7.4508 7.4818 7.4818 7.5050 7.5050 7.5479 7.5479 7.5630 7.5630 7.6023 7.6023 7.6141 7.6141 7.6260 7.6260 9.4693 9.4693 9.4974 9.4974 9.7749 9.7749 9.8363 9.8363 10.8905 10.8905 10.9346 10.9346 11.2862 11.2862 11.3140 11.3140 11.4644 11.4644 11.5277 11.5277 11.7376 11.7376 11.7773 11.7773 12.5835 12.5835 12.6117 12.6117 12.6473 12.6473 12.6654 12.6654 12.7777 12.7777 12.7803 12.7803 12.9721 12.9721 13.0328 13.0329 13.1566 13.1566 13.1948 13.1949 13.3602 13.3603 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 0.3582 0.3582 0.0293 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3467 0.1846 ( 9674 PWs) bands (ev): -31.1717 -31.1717 -31.1717 -31.1717 -31.1698 -31.1698 -31.1698 -31.1698 -30.8485 -30.8485 -30.8485 -30.8485 -30.8404 -30.8404 -30.8403 -30.8403 -12.1793 -12.1793 -12.1750 -12.1750 -12.1703 -12.1703 -12.1672 -12.1672 -11.9078 -11.9078 -11.9050 -11.9050 -11.8857 -11.8857 -11.8809 -11.8809 -10.7959 -10.7959 -10.7932 -10.7932 -10.7646 -10.7646 -10.7573 -10.7573 -10.7358 -10.7358 -10.7200 -10.7200 -10.7110 -10.7110 -10.7061 -10.7061 -10.5029 -10.5029 -10.4975 -10.4975 -10.4641 -10.4641 -10.4512 -10.4512 -10.3645 -10.3645 -10.3601 -10.3601 -10.3436 -10.3436 -10.3354 -10.3354 5.9790 5.9790 5.9864 5.9864 6.0169 6.0169 6.0179 6.0179 6.0400 6.0400 6.0578 6.0578 6.0626 6.0626 6.0826 6.0826 7.0371 7.0371 7.0411 7.0411 7.2204 7.2204 7.2260 7.2260 7.3429 7.3429 7.3576 7.3576 7.4034 7.4034 7.4056 7.4056 7.4841 7.4841 7.4895 7.4895 7.5108 7.5108 7.5643 7.5643 7.5732 7.5732 7.5897 7.5897 7.6112 7.6112 7.6185 7.6185 9.3827 9.3827 9.3999 9.3999 9.5583 9.5583 9.5830 9.5830 11.0602 11.0602 11.0720 11.0720 11.2985 11.2985 11.3175 11.3175 11.6633 11.6633 11.6958 11.6958 11.8242 11.8242 11.8505 11.8505 12.5692 12.5692 12.5861 12.5861 12.6588 12.6588 12.6685 12.6685 12.7383 12.7383 12.7395 12.7395 12.9772 12.9772 12.9965 12.9965 13.1112 13.1113 13.1223 13.1223 13.3050 13.3051 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 0.9925 0.9925 0.9235 0.9235 0.0010 0.0010 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 the Fermi energy is 11.7297 ev ! total energy = -1009.04104186 Ry Harris-Foulkes estimate = -1009.04104186 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -140.46195243 Ry hartree contribution = 142.29620321 Ry xc contribution = -270.07361847 Ry ewald contribution = -740.80118162 Ry smearing contrib. (-TS) = -0.00049255 Ry convergence has been achieved in 11 iterations Writing output data file Y2Au.save init_run : 6.10s CPU 6.51s WALL ( 1 calls) electrons : 149.62s CPU 153.22s WALL ( 1 calls) Called by init_run: wfcinit : 5.57s CPU 5.81s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 129.24s CPU 130.75s WALL ( 12 calls) sum_band : 17.98s CPU 19.06s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.13s WALL ( 12 calls) newd : 2.24s CPU 3.28s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.20s WALL ( 450 calls) cegterg : 124.54s CPU 125.91s WALL ( 216 calls) Called by sum_band: sum_band:bec : 3.28s CPU 3.23s WALL ( 216 calls) addusdens : 1.19s CPU 2.08s WALL ( 12 calls) Called by *egterg: h_psi : 69.64s CPU 71.06s WALL ( 877 calls) s_psi : 12.29s CPU 12.18s WALL ( 877 calls) g_psi : 0.07s CPU 0.10s WALL ( 643 calls) cdiaghg : 33.18s CPU 33.40s WALL ( 841 calls) cegterg:over : 6.20s CPU 6.18s WALL ( 643 calls) cegterg:upda : 3.70s CPU 3.60s WALL ( 643 calls) cegterg:last : 1.50s CPU 1.49s WALL ( 216 calls) cdiaghg:chol : 1.57s CPU 1.68s WALL ( 841 calls) cdiaghg:inve : 1.26s CPU 1.31s WALL ( 841 calls) cdiaghg:para : 2.63s CPU 2.66s WALL ( 1682 calls) Called by h_psi: h_psi:vloc : 51.52s CPU 52.90s WALL ( 877 calls) h_psi:vnl : 17.98s CPU 18.01s WALL ( 877 calls) add_vuspsi : 9.52s CPU 9.65s WALL ( 877 calls) General routines calbec : 11.34s CPU 11.25s WALL ( 1093 calls) fft : 0.41s CPU 0.41s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 57.43s CPU 58.78s WALL ( 451136 calls) interpolate : 0.12s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 39.94s CPU 40.92s WALL ( 451598 calls) PWSCF : 2m43.40s CPU 2m51.59s WALL This run was terminated on: 20:39:13 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=