Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:38:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 39 11 1632 1107 168 Max 52 40 12 1635 1122 170 Sum 1843 1435 409 58781 40205 6083 bravais-lattice index = 14 lattice parameter (alat) = 10.0363 a.u. unit-cell volume = 954.6071 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.036335 celldm(2)= 0.968368 celldm(3)= 0.975146 celldm(4)= 0.006981 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 0.968368 0.000000 ) a(3) = ( 0.000000 0.006808 0.975122 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.032666 -0.007209 ) b(3) = ( 0.000000 0.000000 1.025513 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ni 10.00 58.69340 Ni( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found 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= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2051025), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4102050), wk = 0.0160000 k( 4) = ( 0.0000000 0.2065332 -0.0014419), wk = 0.0160000 k( 5) = ( 0.0000000 0.2065332 0.2036606), wk = 0.0160000 k( 6) = ( 0.0000000 0.2065332 0.4087631), wk = 0.0160000 k( 7) = ( 0.0000000 0.2065332 -0.4116469), wk = 0.0160000 k( 8) = ( 0.0000000 0.2065332 -0.2065444), wk = 0.0160000 k( 9) = ( 0.0000000 0.4130663 -0.0028838), wk = 0.0160000 k( 10) = ( 0.0000000 0.4130663 0.2022187), wk = 0.0160000 k( 11) = ( 0.0000000 0.4130663 0.4073212), wk = 0.0160000 k( 12) = ( 0.0000000 0.4130663 -0.4130888), wk = 0.0160000 k( 13) = ( 0.0000000 0.4130663 -0.2079863), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2051025), wk = 0.0320000 k( 16) = ( 0.2000000 -0.0000000 0.4102050), wk = 0.0320000 k( 17) = ( 0.2000000 0.2065332 -0.0014419), wk = 0.0320000 k( 18) = ( 0.2000000 0.2065332 0.2036606), wk = 0.0320000 k( 19) = ( 0.2000000 0.2065332 0.4087631), wk = 0.0320000 k( 20) = ( 0.2000000 0.2065332 -0.4116469), wk = 0.0320000 k( 21) = ( 0.2000000 0.2065332 -0.2065444), wk = 0.0320000 k( 22) = ( 0.2000000 0.4130663 -0.0028838), wk = 0.0320000 k( 23) = ( 0.2000000 0.4130663 0.2022187), wk = 0.0320000 k( 24) = ( 0.2000000 0.4130663 0.4073212), wk = 0.0320000 k( 25) = ( 0.2000000 0.4130663 -0.4130888), wk = 0.0320000 k( 26) = ( 0.2000000 0.4130663 -0.2079863), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 -0.0000000 0.2051025), wk = 0.0320000 k( 29) = ( 0.4000000 -0.0000000 0.4102050), wk = 0.0320000 k( 30) = ( 0.4000000 0.2065332 -0.0014419), wk = 0.0320000 k( 31) = ( 0.4000000 0.2065332 0.2036606), wk = 0.0320000 k( 32) = ( 0.4000000 0.2065332 0.4087631), wk = 0.0320000 k( 33) = ( 0.4000000 0.2065332 -0.4116469), wk = 0.0320000 k( 34) = ( 0.4000000 0.2065332 -0.2065444), wk = 0.0320000 k( 35) = ( 0.4000000 0.4130663 -0.0028838), wk = 0.0320000 k( 36) = ( 0.4000000 0.4130663 0.2022187), wk = 0.0320000 k( 37) = ( 0.4000000 0.4130663 0.4073212), wk = 0.0320000 k( 38) = ( 0.4000000 0.4130663 -0.4130888), wk = 0.0320000 k( 39) = ( 0.4000000 0.4130663 -0.2079863), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 19) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 20) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0320000 k( 22) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 23) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 26) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 29) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0320000 k( 35) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 36) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 37) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 38) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0320000 k( 39) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0320000 Dense grid: 58781 G-vectors FFT dimensions: ( 50, 48, 48) Smooth grid: 40205 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 294, 72) NL pseudopotentials 0.61 Mb ( 147, 272) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1633) G-vector shells 0.01 Mb ( 1588) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 294, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.60 Mb ( 272, 2, 72) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.99861, renormalised to 60.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 55.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 16.0 secs total energy = -439.82074954 Ry Harris-Foulkes estimate = -441.30665590 Ry estimated scf accuracy < 1.74515479 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-03, avg # of iterations = 5.3 total cpu time spent up to now is 28.5 secs total energy = -438.28383545 Ry Harris-Foulkes estimate = -449.90494536 Ry estimated scf accuracy < 66.80107347 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-03, avg # of iterations = 4.3 total cpu time spent up to now is 40.7 secs total energy = -441.07963233 Ry Harris-Foulkes estimate = -441.22293777 Ry estimated scf accuracy < 0.39157425 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-04, avg # of iterations = 2.0 total cpu time spent up to now is 47.9 secs total energy = -441.11897901 Ry Harris-Foulkes estimate = -441.15265106 Ry estimated scf accuracy < 0.10708462 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 2.1 total cpu time spent up to now is 55.2 secs total energy = -441.12910931 Ry Harris-Foulkes estimate = -441.13855617 Ry estimated scf accuracy < 0.03545117 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-05, avg # of iterations = 2.1 total cpu time spent up to now is 62.1 secs total energy = -441.13117675 Ry Harris-Foulkes estimate = -441.13372392 Ry estimated scf accuracy < 0.00616255 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 4.2 total cpu time spent up to now is 70.9 secs total energy = -441.13229103 Ry Harris-Foulkes estimate = -441.13279369 Ry estimated scf accuracy < 0.00285770 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-06, avg # of iterations = 2.0 total cpu time spent up to now is 77.8 secs total energy = -441.13243668 Ry Harris-Foulkes estimate = -441.13275680 Ry estimated scf accuracy < 0.00128227 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 2.1 total cpu time spent up to now is 85.0 secs total energy = -441.13255956 Ry Harris-Foulkes estimate = -441.13265239 Ry estimated scf accuracy < 0.00045819 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 1.1 total cpu time spent up to now is 91.4 secs total energy = -441.13260304 Ry Harris-Foulkes estimate = -441.13260484 Ry estimated scf accuracy < 0.00000654 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.2 total cpu time spent up to now is 101.8 secs total energy = -441.13260633 Ry Harris-Foulkes estimate = -441.13260766 Ry estimated scf accuracy < 0.00000877 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.0 total cpu time spent up to now is 108.1 secs total energy = -441.13260673 Ry Harris-Foulkes estimate = -441.13260685 Ry estimated scf accuracy < 0.00000037 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-10, avg # of iterations = 2.8 total cpu time spent up to now is 116.4 secs total energy = -441.13260680 Ry Harris-Foulkes estimate = -441.13260680 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 2.7 total cpu time spent up to now is 125.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5033 PWs) bands (ev): -8.2515 -8.2515 -7.1033 -7.1033 -5.0994 -5.0994 -4.6489 -4.6489 -1.6664 -1.6664 0.2621 0.2621 0.3577 0.3577 1.0407 1.0407 2.7253 2.7253 3.1688 3.1688 3.1845 3.1845 3.5793 3.5793 3.6006 3.6006 4.1327 4.1327 4.1892 4.1892 4.3947 4.3947 4.5197 4.5197 4.5712 4.5712 4.6737 4.6737 4.7126 4.7126 4.8097 4.8097 5.3284 5.3284 5.3556 5.3556 5.9733 5.9733 6.4506 6.4506 6.5772 6.5772 6.6623 6.6623 6.7346 6.7346 7.8631 7.8631 8.1226 8.1226 8.5468 8.5468 8.6374 8.6374 10.2312 10.2312 10.6068 10.6068 11.0339 11.0339 11.1360 11.1360 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 0.1257 0.1257 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 0.2051 ( 5033 PWs) bands (ev): -8.1596 -8.1596 -7.2236 -7.2236 -5.0661 -5.0661 -4.6772 -4.6772 -1.5614 -1.5614 0.0436 0.0436 0.5335 0.5335 1.2217 1.2217 2.6486 2.6486 2.7496 2.7496 2.9758 2.9758 3.1552 3.1552 3.5867 3.5867 3.8815 3.8815 4.3787 4.3787 4.5885 4.5885 4.6046 4.6046 4.7498 4.7498 4.7935 4.7935 4.8576 4.8576 4.9297 4.9297 5.2560 5.2560 5.4323 5.4323 6.0104 6.0104 6.3509 6.3509 6.5117 6.5117 6.7295 6.7295 7.3954 7.3954 7.5424 7.5424 8.0906 8.0906 8.1891 8.1891 9.0888 9.0888 10.0919 10.0919 10.4726 10.4726 10.6223 10.6223 11.1757 11.1757 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 0.6026 0.6026 0.0011 0.0011 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 0.4102 ( 5014 PWs) bands (ev): -7.9213 -7.9213 -7.5070 -7.5070 -4.9966 -4.9966 -4.7385 -4.7385 -1.3354 -1.3354 -0.2980 -0.2980 0.9650 0.9650 1.6661 1.6661 1.8120 1.8120 2.4038 2.4038 2.7122 2.7122 2.9467 2.9467 3.1964 3.1964 3.9981 3.9981 4.5233 4.5233 4.6441 4.6441 4.7608 4.7608 4.8219 4.8219 4.9192 4.9192 5.0077 5.0077 5.1191 5.1191 5.3531 5.3531 5.6462 5.6462 6.1161 6.1161 6.3302 6.3302 6.4589 6.4589 6.7654 6.7654 6.8469 6.8469 7.7875 7.7875 8.2252 8.2252 8.3286 8.3286 9.4601 9.4601 10.1226 10.1226 10.2342 10.2342 10.6015 10.6015 11.1713 11.1713 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 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 k = 0.0000 0.2065-0.0014 ( 5036 PWs) bands (ev): -8.1589 -8.1589 -7.2228 -7.2228 -5.0656 -5.0656 -4.6769 -4.6769 -1.5624 -1.5624 0.0412 0.0412 0.5385 0.5385 1.2137 1.2137 2.6448 2.6448 2.7527 2.7527 2.9695 2.9695 3.1485 3.1485 3.5956 3.5956 3.8684 3.8684 4.3787 4.3787 4.5895 4.5895 4.6059 4.6059 4.7502 4.7502 4.7920 4.7920 4.8568 4.8568 4.9302 4.9302 5.2554 5.2554 5.4348 5.4348 6.0107 6.0107 6.3537 6.3537 6.5118 6.5118 6.7263 6.7263 7.4094 7.4094 7.5444 7.5444 8.0933 8.0933 8.1821 8.1821 9.0913 9.0913 10.1025 10.1025 10.4733 10.4733 10.6215 10.6215 11.1372 11.1372 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 0.5537 0.5537 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2065 0.2037 ( 5030 PWs) bands (ev): -8.0661 -8.0661 -7.3330 -7.3330 -5.0261 -5.0261 -4.7121 -4.7121 -1.4235 -1.4235 -0.1226 -0.1226 0.8067 0.8067 1.0856 1.0856 1.8142 1.8142 2.7602 2.7602 2.7888 2.7888 3.7162 3.7162 3.8632 3.8632 4.1035 4.1035 4.3057 4.3057 4.5079 4.5079 4.5891 4.5891 4.6761 4.6761 4.7208 4.7208 4.8157 4.8157 4.9016 4.9016 5.1100 5.1100 5.4976 5.4976 6.1559 6.1559 6.3711 6.3711 6.6275 6.6275 6.7695 6.7695 7.0015 7.0015 7.6199 7.6199 8.2761 8.2761 8.6707 8.6707 9.1281 9.1281 10.0762 10.0762 10.1208 10.1208 10.3766 10.3766 11.1944 11.1944 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 0.0000 0.0000 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 0.2065 0.4088 ( 5016 PWs) bands (ev): -7.8563 -7.8563 -7.5543 -7.5543 -4.9715 -4.9715 -4.7542 -4.7542 -1.2972 -1.2972 -0.3703 -0.3703 0.8216 0.8216 0.9994 0.9994 1.9051 1.9051 2.6277 2.6277 2.8422 2.8422 3.3710 3.3710 3.4346 3.4346 4.1067 4.1067 4.4791 4.4791 4.6177 4.6177 4.7172 4.7172 4.8009 4.8009 4.8594 4.8594 4.9560 4.9560 5.0345 5.0345 5.0675 5.0675 5.5287 5.5287 6.0853 6.0853 6.4194 6.4194 6.7121 6.7121 6.7923 6.7923 6.8316 6.8316 7.9657 7.9657 8.1129 8.1129 8.3157 8.3157 9.4847 9.4847 10.2030 10.2030 10.4618 10.4618 10.5306 10.5306 11.4852 11.4852 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 0.9999 0.9999 0.2268 0.2268 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 0.2065-0.4116 ( 5014 PWs) bands (ev): -7.8959 -7.8959 -7.5043 -7.5043 -4.9921 -4.9921 -4.7302 -4.7302 -1.4185 -1.4185 -0.2833 -0.2833 0.4545 0.4545 1.3566 1.3566 2.6294 2.6294 2.6390 2.6390 2.6504 2.6504 3.0046 3.0046 3.0921 3.0921 3.9385 3.9385 4.4932 4.4932 4.5620 4.5620 4.7782 4.7782 4.8481 4.8481 5.0288 5.0288 5.0669 5.0669 5.1688 5.1688 5.2711 5.2711 5.6370 5.6370 5.8555 5.8555 6.4375 6.4375 6.6549 6.6549 6.7126 6.7126 6.9540 6.9540 7.8741 7.8741 7.9844 7.9844 8.3549 8.3549 9.5142 9.5142 9.9171 9.9171 10.2162 10.2162 10.6043 10.6043 11.6882 11.6882 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 0.9997 0.9997 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 0.2065-0.2065 ( 5023 PWs) bands (ev): -8.0914 -8.0914 -7.2905 -7.2905 -5.0487 -5.0487 -4.6840 -4.6840 -1.5707 -1.5707 0.0158 0.0158 0.2356 0.2356 1.8803 1.8803 2.1814 2.1814 2.7569 2.7569 2.9675 2.9675 3.0852 3.0852 3.2626 3.2626 3.7742 3.7742 4.3209 4.3209 4.5630 4.5630 4.7548 4.7548 4.8093 4.8093 4.9469 4.9469 4.9870 4.9870 5.1146 5.1146 5.3306 5.3306 5.7835 5.7835 5.9878 5.9878 6.2010 6.2010 6.4815 6.4815 6.6048 6.6048 7.2906 7.2906 7.8057 7.8057 8.0342 8.0342 8.0908 8.0908 9.2052 9.2052 9.6089 9.6089 10.4258 10.4258 10.6266 10.6266 11.6085 11.6085 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 0.9897 0.9897 0.5990 0.5990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4131-0.0029 ( 5037 PWs) bands (ev): -7.9191 -7.9191 -7.5055 -7.5055 -4.9953 -4.9953 -4.7378 -4.7378 -1.3383 -1.3383 -0.2969 -0.2969 0.9649 0.9649 1.6518 1.6518 1.8053 1.8053 2.3910 2.3910 2.7183 2.7183 2.9366 2.9366 3.1930 3.1930 3.9897 3.9897 4.5222 4.5222 4.6451 4.6451 4.7614 4.7614 4.8242 4.8242 4.9198 4.9198 5.0077 5.0077 5.1192 5.1192 5.3503 5.3503 5.6462 5.6462 6.1155 6.1155 6.3359 6.3359 6.4559 6.4559 6.7620 6.7620 6.8449 6.8449 7.7869 7.7869 8.2282 8.2282 8.3487 8.3487 9.4594 9.4594 10.1401 10.1401 10.2376 10.2376 10.6098 10.6098 11.1531 11.1531 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 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 k = 0.0000 0.4131 0.2022 ( 5024 PWs) bands (ev): -7.8548 -7.8548 -7.5535 -7.5535 -4.9707 -4.9707 -4.7538 -4.7538 -1.2992 -1.2992 -0.3695 -0.3695 0.8197 0.8197 0.9960 0.9960 1.8980 1.8980 2.6306 2.6306 2.8365 2.8365 3.3609 3.3609 3.4327 3.4327 4.1019 4.1019 4.4787 4.4787 4.6189 4.6189 4.7175 4.7175 4.8002 4.8002 4.8573 4.8573 4.9563 4.9563 5.0339 5.0339 5.0687 5.0687 5.5306 5.5306 6.0842 6.0842 6.4212 6.4212 6.7120 6.7120 6.7911 6.7911 6.8307 6.8307 7.9791 7.9791 8.1093 8.1093 8.3126 8.3126 9.4838 9.4838 10.2057 10.2057 10.4671 10.4671 10.5474 10.5474 11.4681 11.4681 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 0.9998 0.9998 0.2767 0.2767 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 0.4131 0.4073 ( 5043 PWs) bands (ev): -7.7552 -7.7552 -7.6164 -7.6164 -4.9497 -4.9497 -4.7574 -4.7574 -1.3622 -1.3622 -0.4322 -0.4322 0.4867 0.4867 0.5616 0.5616 2.4944 2.4944 2.6231 2.6231 2.8215 2.8215 3.5509 3.5509 3.8800 3.8800 4.0918 4.0918 4.3591 4.3591 4.5245 4.5245 4.6494 4.6494 4.7032 4.7032 4.7670 4.7670 4.9756 4.9756 5.0633 5.0633 5.2885 5.2885 5.4379 5.4379 5.7594 5.7594 6.5777 6.5777 6.7541 6.7541 6.8803 6.8803 7.1633 7.1633 7.7231 7.7231 7.8015 7.8015 8.6766 8.6766 9.6289 9.6289 10.1145 10.1145 10.4656 10.4656 11.1977 11.1977 11.2559 11.2559 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 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 0.4131-0.4131 ( 5040 PWs) bands (ev): -7.8034 -7.8034 -7.5615 -7.5615 -4.9646 -4.9646 -4.7403 -4.7403 -1.4500 -1.4500 -0.3651 -0.3651 0.3429 0.3429 0.6972 0.6972 2.4965 2.4965 2.8752 2.8752 2.9676 2.9676 3.3221 3.3221 3.4898 3.4898 4.0076 4.0076 4.4480 4.4480 4.5775 4.5775 4.7141 4.7141 4.8251 4.8251 4.8662 4.8662 4.9931 4.9931 5.2356 5.2356 5.3274 5.3274 5.4097 5.4097 5.5012 5.5012 6.5615 6.5615 6.7209 6.7209 6.9205 6.9205 7.2685 7.2685 7.6522 7.6522 7.9725 7.9725 8.4193 8.4193 9.6803 9.6803 9.9966 9.9966 10.1246 10.1246 10.9891 10.9891 12.0363 12.0363 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 0.9999 0.9999 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 0.4131-0.2080 ( 5026 PWs) bands (ev): -7.8945 -7.8945 -7.5033 -7.5033 -4.9913 -4.9913 -4.7297 -4.7297 -1.4208 -1.4208 -0.2824 -0.2824 0.4533 0.4533 1.3520 1.3520 2.6247 2.6247 2.6339 2.6339 2.6460 2.6460 3.0003 3.0003 3.0891 3.0891 3.9346 3.9346 4.4941 4.4941 4.5642 4.5642 4.7785 4.7785 4.8479 4.8479 5.0296 5.0296 5.0650 5.0650 5.1689 5.1689 5.2704 5.2704 5.6352 5.6352 5.8556 5.8556 6.4410 6.4410 6.6498 6.6498 6.7107 6.7107 6.9545 6.9545 7.8785 7.8785 7.9841 7.9841 8.3599 8.3599 9.5131 9.5131 9.9331 9.9331 10.2186 10.2186 10.6045 10.6045 11.7140 11.7140 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 0.9997 0.9997 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 ( 5046 PWs) bands (ev): -8.0756 -8.0756 -6.9509 -6.9509 -5.6830 -5.6830 -5.0276 -5.0276 -1.0260 -1.0260 0.6236 0.6236 0.9435 0.9435 1.1959 1.1959 2.5749 2.5749 2.5993 2.5993 3.2102 3.2102 3.5602 3.5602 3.6080 3.6080 3.8565 3.8565 4.3492 4.3492 4.4323 4.4323 4.5858 4.5858 4.5993 4.5993 4.6691 4.6691 4.7680 4.7680 4.8811 4.8811 5.3678 5.3678 5.4108 5.4108 5.9403 5.9403 6.3060 6.3060 6.6146 6.6146 6.7110 6.7110 7.0293 7.0293 7.1384 7.1384 7.6533 7.6533 8.1202 8.1202 8.3694 8.3694 9.5916 9.5916 10.4538 10.4538 10.7109 10.7109 11.1071 11.1071 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 0.1467 0.1467 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 0.2051 ( 5034 PWs) bands (ev): -7.9856 -7.9856 -7.0678 -7.0678 -5.6286 -5.6286 -5.0812 -5.0812 -0.9373 -0.9373 0.6114 0.6114 0.9123 0.9123 1.3806 1.3806 2.5094 2.5094 2.6243 2.6243 2.7524 2.7524 3.3473 3.3473 3.4609 3.4609 3.6567 3.6567 4.3691 4.3691 4.5549 4.5549 4.6373 4.6373 4.7393 4.7393 4.7902 4.7902 4.8884 4.8884 4.9408 4.9408 5.3112 5.3112 5.3676 5.3676 5.9943 5.9943 6.3088 6.3088 6.5082 6.5082 6.7913 6.7913 6.9277 6.9277 7.5063 7.5063 7.6975 7.6975 8.0224 8.0224 8.6285 8.6285 9.4306 9.4306 10.3324 10.3324 10.8632 10.8632 11.6272 11.6273 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 0.9956 0.9956 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 0.4102 ( 5034 PWs) bands (ev): -7.7539 -7.7539 -7.3424 -7.3424 -5.5033 -5.5033 -5.2057 -5.2057 -0.7623 -0.7623 0.4152 0.4152 1.2348 1.2348 1.7967 1.7967 1.9480 1.9480 2.3951 2.3951 2.5150 2.5150 2.9921 2.9921 3.1070 3.1070 3.6898 3.6898 4.4953 4.4953 4.5921 4.5921 4.7414 4.7414 4.7999 4.7999 4.9166 4.9166 5.0265 5.0265 5.0927 5.0927 5.3201 5.3201 5.4163 5.4163 5.9548 5.9548 6.1291 6.1291 6.3799 6.3799 6.6413 6.6413 6.9612 6.9612 7.3579 7.3579 8.1291 8.1291 8.6449 8.6449 8.9260 8.9260 9.2304 9.2304 10.4609 10.4609 11.0779 11.0779 11.8688 11.8688 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 0.0819 0.0819 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 0.2065-0.0014 ( 5036 PWs) bands (ev): -7.9850 -7.9850 -7.0670 -7.0670 -5.6282 -5.6282 -5.0808 -5.0808 -0.9389 -0.9389 0.6088 0.6088 0.9192 0.9192 1.3714 1.3714 2.5105 2.5105 2.6219 2.6219 2.7464 2.7464 3.3447 3.3447 3.4613 3.4613 3.6489 3.6489 4.3678 4.3678 4.5572 4.5572 4.6381 4.6381 4.7400 4.7400 4.7886 4.7886 4.8859 4.8859 4.9431 4.9431 5.3091 5.3091 5.3698 5.3698 5.9939 5.9939 6.3099 6.3099 6.5111 6.5111 6.7901 6.7901 6.9274 6.9274 7.5116 7.5116 7.6966 7.6966 8.0312 8.0312 8.6279 8.6279 9.4312 9.4312 10.3396 10.3396 10.8662 10.8662 11.5930 11.5930 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 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2065 0.2037 ( 5039 PWs) bands (ev): -7.8921 -7.8921 -7.1788 -7.1788 -5.5712 -5.5712 -5.1318 -5.1318 -0.7762 -0.7762 0.4967 0.4967 0.9677 0.9677 1.3568 1.3568 1.9759 1.9759 2.5498 2.5498 2.6405 2.6405 3.3393 3.3393 3.6777 3.6777 4.0105 4.0105 4.2564 4.2564 4.5553 4.5553 4.5903 4.5903 4.6895 4.6895 4.7390 4.7390 4.8872 4.8872 4.9959 4.9959 5.1352 5.1352 5.4046 5.4046 6.1264 6.1264 6.4082 6.4082 6.5675 6.5675 6.6142 6.6142 6.7731 6.7731 7.6586 7.6586 8.0770 8.0770 8.4844 8.4844 8.7043 8.7043 9.2794 9.2794 10.3841 10.3841 10.5369 10.5369 11.7214 11.7214 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 0.8046 0.8046 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 0.2065 0.4088 ( 5026 PWs) bands (ev): -7.6884 -7.6884 -7.3937 -7.3937 -5.4614 -5.4614 -5.2271 -5.2271 -0.7734 -0.7734 0.3413 0.3413 0.9966 0.9966 1.2989 1.2989 2.0430 2.0430 2.4113 2.4113 2.6834 2.6834 3.1249 3.1249 3.6546 3.6546 3.7878 3.7878 4.3062 4.3062 4.6092 4.6092 4.7140 4.7140 4.7987 4.7987 4.8355 4.8355 4.9789 4.9789 5.0119 5.0119 5.0917 5.0917 5.4000 5.4000 6.0910 6.0910 6.2963 6.2963 6.5134 6.5134 6.6447 6.6447 6.8766 6.8766 7.8249 7.8249 8.1076 8.1076 8.7261 8.7261 8.7998 8.7998 9.1783 9.1783 10.8004 10.8004 10.8841 10.8841 11.8173 11.8173 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 0.3029 0.3029 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 0.2065-0.4116 ( 5027 PWs) bands (ev): -7.7337 -7.7337 -7.3364 -7.3364 -5.4824 -5.4824 -5.2023 -5.2023 -0.9652 -0.9652 0.4440 0.4440 0.8472 0.8472 1.4915 1.4915 2.3298 2.3298 2.5910 2.5910 2.7229 2.7229 2.9564 2.9564 3.1451 3.1451 3.8030 3.8030 4.4413 4.4413 4.5670 4.5670 4.7568 4.7568 4.8125 4.8125 4.9866 4.9866 5.0386 5.0386 5.1240 5.1240 5.2470 5.2470 5.4005 5.4005 5.9302 5.9302 6.0688 6.0688 6.5307 6.5307 6.7513 6.7513 6.9190 6.9190 7.6076 7.6076 7.8800 7.8800 8.6251 8.6251 8.9930 8.9930 9.2902 9.2902 10.1948 10.1948 11.0834 11.0834 12.0645 12.0645 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 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 0.2065-0.2065 ( 5025 PWs) bands (ev): -7.9218 -7.9218 -7.1294 -7.1294 -5.5888 -5.5888 -5.1085 -5.1085 -1.0480 -1.0480 0.6447 0.6447 0.6691 0.6691 1.9987 1.9987 2.2016 2.2016 2.4244 2.4244 2.9152 2.9152 3.1105 3.1105 3.1942 3.1942 3.7455 3.7455 4.4509 4.4509 4.5718 4.5718 4.6601 4.6601 4.7718 4.7718 4.9175 4.9175 4.9715 4.9715 5.1352 5.1352 5.3231 5.3231 5.6631 5.6631 5.7472 5.7472 5.9604 5.9604 6.6157 6.6157 6.7375 6.7375 6.9272 6.9272 7.5990 7.5990 7.6849 7.6849 8.1613 8.1613 8.6096 8.6096 9.4939 9.4939 9.9640 9.9640 11.0771 11.0771 11.8302 11.8302 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 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4131-0.0029 ( 5025 PWs) bands (ev): -7.7517 -7.7517 -7.3409 -7.3409 -5.5019 -5.5019 -5.2048 -5.2048 -0.7666 -0.7666 0.4162 0.4162 1.2359 1.2359 1.7818 1.7818 1.9430 1.9430 2.3868 2.3868 2.5101 2.5101 2.9848 2.9848 3.1044 3.1044 3.6823 3.6823 4.4940 4.4940 4.5931 4.5931 4.7428 4.7428 4.8005 4.8005 4.9171 4.9171 5.0262 5.0262 5.0931 5.0931 5.3149 5.3149 5.4182 5.4182 5.9488 5.9488 6.1297 6.1297 6.3866 6.3866 6.6404 6.6404 6.9582 6.9582 7.3609 7.3609 8.1307 8.1307 8.6561 8.6561 8.9349 8.9349 9.2372 9.2372 10.4802 10.4802 11.0926 11.0926 11.8506 11.8506 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 0.0738 0.0738 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 0.4131 0.2022 ( 5026 PWs) bands (ev): -7.6869 -7.6869 -7.3929 -7.3929 -5.4604 -5.4604 -5.2266 -5.2266 -0.7764 -0.7764 0.3422 0.3422 0.9933 0.9933 1.2975 1.2975 2.0363 2.0363 2.4110 2.4110 2.6788 2.6788 3.1212 3.1212 3.6464 3.6464 3.7827 3.7827 4.3050 4.3050 4.6115 4.6115 4.7148 4.7148 4.7993 4.7993 4.8359 4.8359 4.9781 4.9781 5.0131 5.0131 5.0906 5.0906 5.3998 5.3998 6.0907 6.0907 6.2952 6.2952 6.5140 6.5140 6.6416 6.6416 6.8788 6.8788 7.8255 7.8255 8.1122 8.1122 8.7212 8.7212 8.8091 8.8091 9.1808 9.1808 10.8056 10.8056 10.9024 10.9024 11.8070 11.8070 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 0.2360 0.2360 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 0.4131 0.4073 ( 5011 PWs) bands (ev): -7.5966 -7.5966 -7.4507 -7.4507 -5.4006 -5.4006 -5.2506 -5.2506 -0.9977 -0.9977 0.3238 0.3238 0.6532 0.6532 0.9976 0.9976 2.2196 2.2196 2.6971 2.6971 2.7126 2.7126 3.0400 3.0400 3.9606 3.9606 4.1614 4.1614 4.3513 4.3513 4.5284 4.5284 4.6450 4.6450 4.6906 4.6906 4.7584 4.7584 4.9716 4.9716 5.0021 5.0021 5.1428 5.1428 5.3494 5.3494 5.9055 5.9055 6.4746 6.4746 6.7136 6.7136 6.7697 6.7697 6.8475 6.8475 8.0351 8.0351 8.1790 8.1790 8.5516 8.5516 8.8569 8.8569 9.2367 9.2367 10.6818 10.6818 11.4387 11.4387 11.5472 11.5472 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 0.9890 0.9890 0.0023 0.0023 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 0.4131-0.4131 ( 5010 PWs) bands (ev): -7.6482 -7.6482 -7.3915 -7.3915 -5.4214 -5.4214 -5.2271 -5.2271 -1.1123 -1.1123 0.3885 0.3885 0.7470 0.7470 0.9218 0.9218 2.1812 2.1812 2.7257 2.7257 2.9827 2.9827 3.0004 3.0004 3.7597 3.7597 3.9999 3.9999 4.3223 4.3223 4.6013 4.6013 4.7006 4.7006 4.8116 4.8116 4.8358 4.8358 4.9915 4.9915 5.0532 5.0532 5.1837 5.1837 5.3562 5.3562 5.7516 5.7516 6.4244 6.4244 6.6652 6.6652 6.8392 6.8392 6.9189 6.9189 7.7889 7.7889 8.1783 8.1783 8.4875 8.4875 8.9137 8.9137 9.3900 9.3900 10.2462 10.2462 11.2170 11.2170 12.0572 12.0572 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 0.0024 0.0024 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 0.4131-0.2080 ( 5038 PWs) bands (ev): -7.7324 -7.7324 -7.3355 -7.3355 -5.4815 -5.4815 -5.2018 -5.2018 -0.9683 -0.9683 0.4448 0.4448 0.8464 0.8464 1.4872 1.4872 2.3290 2.3290 2.5845 2.5845 2.7151 2.7151 2.9529 2.9529 3.1420 3.1420 3.7978 3.7978 4.4419 4.4419 4.5678 4.5678 4.7573 4.7573 4.8126 4.8126 4.9867 4.9867 5.0390 5.0390 5.1244 5.1244 5.2453 5.2453 5.3996 5.3996 5.9303 5.9303 6.0646 6.0646 6.5330 6.5330 6.7501 6.7501 6.9196 6.9196 7.6114 7.6114 7.8776 7.8776 8.6258 8.6258 9.0057 9.0057 9.2907 9.2907 10.2073 10.2073 11.0834 11.0834 12.0927 12.0927 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 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 ( 5034 PWs) bands (ev): -7.5747 -7.5747 -6.6526 -6.6526 -6.5224 -6.5224 -5.7586 -5.7586 -0.2645 -0.2645 1.5796 1.5796 1.6724 1.6724 2.0803 2.0803 2.1055 2.1055 2.4605 2.4605 2.8297 2.8297 3.2460 3.2460 3.5211 3.5211 3.8020 3.8020 4.2167 4.2167 4.2739 4.2739 4.5732 4.5732 4.5866 4.5866 4.6389 4.6389 4.8009 4.8009 5.1740 5.1740 5.3578 5.3578 5.4671 5.4671 5.8084 5.8084 5.8911 5.8911 6.3596 6.3596 6.6525 6.6525 6.8140 6.8140 6.8679 6.8679 7.0129 7.0129 8.0750 8.0750 8.3043 8.3043 8.4215 8.4215 9.6459 9.6459 10.2243 10.2243 11.4186 11.4186 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 0.8271 0.8271 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 0.2051 ( 5042 PWs) bands (ev): -7.4916 -7.4916 -6.6382 -6.6382 -6.5663 -6.5663 -5.8453 -5.8453 -0.1691 -0.1691 1.7107 1.7107 1.7514 1.7514 1.9863 1.9863 2.0862 2.0862 2.4646 2.4646 2.7965 2.7965 3.0413 3.0413 3.4230 3.4230 3.7707 3.7707 3.8991 3.8991 3.9829 3.9829 4.6487 4.6487 4.6872 4.6872 4.7876 4.7876 4.9319 4.9319 5.1424 5.1424 5.2470 5.2470 5.3832 5.3832 5.8256 5.8256 6.0802 6.0802 6.2172 6.2172 6.5777 6.5777 6.7298 6.7298 7.0167 7.0167 7.1048 7.1048 8.1075 8.1075 8.2784 8.2784 8.8317 8.8317 9.9806 9.9806 10.8460 10.8460 11.8258 11.8258 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 0.3044 0.3044 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 0.4102 ( 5033 PWs) bands (ev): -7.2837 -7.2837 -6.8727 -6.8727 -6.3852 -6.3852 -6.0533 -6.0533 0.0166 0.0166 1.7560 1.7560 1.9623 1.9623 2.0480 2.0480 2.1949 2.1949 2.2920 2.2920 2.5564 2.5564 2.9336 2.9336 3.1209 3.1209 3.2015 3.2015 3.8500 3.8500 3.9869 3.9869 4.7336 4.7336 4.8040 4.8040 4.9150 4.9150 5.0365 5.0365 5.0920 5.0920 5.2254 5.2254 5.3416 5.3416 5.6105 5.6105 5.9383 5.9383 6.3368 6.3368 6.5154 6.5154 6.7479 6.7479 6.8732 6.8732 7.2364 7.2364 7.9047 7.9047 9.0841 9.0841 9.4369 9.4369 10.9020 10.9020 11.7011 11.7011 12.4491 12.4491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2065-0.0014 ( 5043 PWs) bands (ev): -7.4910 -7.4910 -6.6374 -6.6374 -6.5659 -6.5659 -5.8447 -5.8447 -0.1713 -0.1713 1.7151 1.7151 1.7475 1.7475 1.9811 1.9811 2.0816 2.0816 2.4660 2.4660 2.7922 2.7922 3.0383 3.0383 3.4198 3.4198 3.7671 3.7671 3.8975 3.8975 3.9836 3.9836 4.6505 4.6505 4.6885 4.6885 4.7873 4.7873 4.9297 4.9297 5.1428 5.1428 5.2486 5.2486 5.3799 5.3799 5.8252 5.8252 6.0825 6.0825 6.2161 6.2161 6.5777 6.5777 6.7314 6.7314 7.0162 7.0162 7.1074 7.1074 8.1067 8.1067 8.2896 8.2896 8.8325 8.8325 9.9900 9.9900 10.8515 10.8515 11.8308 11.8308 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 0.3169 0.3169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2065 0.2037 ( 5034 PWs) bands (ev): -7.3926 -7.3926 -6.7631 -6.7631 -6.5045 -6.5045 -5.8932 -5.8932 0.0831 0.0831 1.3793 1.3793 1.7389 1.7389 2.0726 2.0726 2.1437 2.1437 2.4213 2.4213 2.5343 2.5343 2.6395 2.6395 3.1699 3.1699 3.8851 3.8851 4.0683 4.0683 4.4014 4.4014 4.5687 4.5687 4.6940 4.6940 4.7169 4.7169 4.8699 4.8699 5.1240 5.1240 5.1542 5.1542 5.3578 5.3578 5.8232 5.8232 6.1111 6.1111 6.4202 6.4202 6.6574 6.6574 6.7749 6.7749 7.1038 7.1038 7.1571 7.1571 7.9007 7.9007 8.8055 8.8055 9.1771 9.1771 10.4412 10.4412 10.9673 10.9673 12.0171 12.0171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2065 0.4088 ( 5049 PWs) bands (ev): -7.2158 -7.2158 -6.9459 -6.9459 -6.3423 -6.3423 -6.0490 -6.0490 -0.0997 -0.0997 1.4238 1.4238 1.7949 1.7949 2.0008 2.0008 2.0527 2.0527 2.4456 2.4456 2.5227 2.5227 2.6378 2.6378 3.1650 3.1650 3.8542 3.8542 4.0075 4.0075 4.2266 4.2266 4.6953 4.6953 4.7720 4.7720 4.8081 4.8081 4.9584 4.9584 5.0166 5.0166 5.1125 5.1125 5.3704 5.3704 5.7898 5.7898 5.9599 5.9599 6.2818 6.2818 6.6102 6.6102 6.8256 6.8256 7.1031 7.1031 7.4169 7.4169 8.0110 8.0110 9.1955 9.1955 9.4655 9.4655 11.2636 11.2636 11.4701 11.4701 12.3604 12.3604 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2065-0.4116 ( 5034 PWs) bands (ev): -7.2923 -7.2923 -6.8473 -6.8473 -6.3241 -6.3241 -6.0733 -6.0733 -0.4077 -0.4077 1.7378 1.7378 1.8373 1.8373 1.9031 1.9031 1.9757 1.9757 2.5717 2.5717 2.7253 2.7253 2.9128 2.9128 3.3545 3.3545 3.4545 3.4545 3.7561 3.7561 4.2710 4.2710 4.7152 4.7152 4.7572 4.7572 4.8853 4.8853 5.0190 5.0190 5.0928 5.0928 5.2670 5.2670 5.3704 5.3704 5.6489 5.6489 5.8503 5.8503 6.2482 6.2482 6.6353 6.6353 6.6800 6.6800 6.8428 6.8428 7.4056 7.4056 8.3059 8.3059 9.0277 9.0277 9.2998 9.2998 10.5825 10.5825 11.7908 11.7908 12.2852 12.2852 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 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 0.2065-0.2065 ( 5031 PWs) bands (ev): -7.4493 -7.4493 -6.6644 -6.6644 -6.4992 -6.4992 -5.9150 -5.9150 -0.4385 -0.4385 1.6664 1.6664 1.9377 1.9377 1.9562 1.9562 2.2944 2.2944 2.4200 2.4200 3.0055 3.0055 3.0138 3.0138 3.1471 3.1471 3.6606 3.6606 3.8279 3.8279 4.0672 4.0672 4.6517 4.6517 4.7098 4.7098 4.8877 4.8877 4.9859 4.9859 5.2043 5.2043 5.3410 5.3410 5.4858 5.4858 5.5760 5.5760 5.8670 5.8670 6.2203 6.2203 6.3940 6.3940 6.6936 6.6936 6.9608 6.9608 7.2719 7.2719 8.4183 8.4183 8.4406 8.4406 8.7586 8.7586 10.0292 10.0292 10.9194 10.9194 12.2979 12.2979 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 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 0.4131-0.0029 ( 5037 PWs) bands (ev): -7.2815 -7.2815 -6.8714 -6.8714 -6.3836 -6.3836 -6.0520 -6.0520 0.0109 0.0109 1.7526 1.7526 1.9641 1.9641 2.0422 2.0422 2.1820 2.1820 2.2918 2.2918 2.5445 2.5445 2.9294 2.9294 3.1199 3.1199 3.1885 3.1885 3.8471 3.8471 3.9851 3.9851 4.7353 4.7353 4.8066 4.8066 4.9150 4.9150 5.0376 5.0376 5.0930 5.0930 5.2249 5.2249 5.3365 5.3365 5.6074 5.6074 5.9383 5.9383 6.3415 6.3415 6.5177 6.5177 6.7482 6.7482 6.8780 6.8780 7.2313 7.2313 7.9011 7.9011 9.1005 9.1005 9.4568 9.4568 10.9296 10.9296 11.7228 11.7228 12.4745 12.4745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4131 0.2022 ( 5039 PWs) bands (ev): -7.2142 -7.2142 -6.9453 -6.9453 -6.3412 -6.3412 -6.0482 -6.0482 -0.1034 -0.1034 1.4204 1.4204 1.7917 1.7917 1.9989 1.9989 2.0557 2.0557 2.4396 2.4396 2.5158 2.5158 2.6342 2.6342 3.1611 3.1611 3.8532 3.8532 4.0011 4.0011 4.2273 4.2273 4.6946 4.6946 4.7747 4.7747 4.8099 4.8099 4.9581 4.9581 5.0177 5.0177 5.1108 5.1108 5.3669 5.3669 5.7899 5.7899 5.9611 5.9611 6.2809 6.2809 6.6077 6.6077 6.8278 6.8278 7.1030 7.1030 7.4178 7.4178 8.0081 8.0081 9.2126 9.2126 9.4682 9.4682 11.2737 11.2737 11.4904 11.4904 12.3635 12.3635 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4131 0.4073 ( 5010 PWs) bands (ev): -7.1785 -7.1785 -6.9679 -6.9679 -6.2329 -6.2329 -6.0892 -6.0892 -0.5437 -0.5437 1.0902 1.0902 1.7528 1.7528 1.9065 1.9065 2.0783 2.0783 2.1933 2.1933 2.5760 2.5760 2.8731 2.8731 3.4813 3.4813 4.1342 4.1342 4.4143 4.4143 4.5322 4.5322 4.5985 4.5985 4.6957 4.6957 4.7467 4.7467 4.8632 4.8632 4.9655 4.9655 5.0196 5.0196 5.2977 5.2977 5.8456 5.8456 5.9981 5.9981 6.1854 6.1854 6.6422 6.6422 6.8143 6.8143 7.2654 7.2654 7.9024 7.9024 8.4584 8.4584 9.1893 9.1893 9.2401 9.2401 10.9100 10.9100 11.9279 11.9279 12.1358 12.1358 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 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 0.4131-0.4131 ( 5006 PWs) bands (ev): -7.2399 -7.2399 -6.8940 -6.8940 -6.2058 -6.2058 -6.1185 -6.1185 -0.6907 -0.6907 1.2541 1.2541 1.6547 1.6547 1.9000 1.9000 1.9458 1.9458 2.4095 2.4095 2.5763 2.5763 3.0731 3.0731 3.6921 3.6921 3.9123 3.9123 4.1643 4.1643 4.5029 4.5029 4.6522 4.6522 4.7209 4.7209 4.8379 4.8379 4.8882 4.8882 5.0205 5.0205 5.1035 5.1035 5.3067 5.3067 5.7548 5.7548 5.9741 5.9741 6.2056 6.2056 6.6089 6.6089 6.7901 6.7901 6.9965 6.9965 7.9057 7.9057 8.6850 8.6850 9.0018 9.0018 9.2475 9.2475 10.5346 10.5346 11.6673 11.6673 12.2228 12.2228 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 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 0.4131-0.2080 ( 5031 PWs) bands (ev): -7.2911 -7.2911 -6.8464 -6.8464 -6.3230 -6.3230 -6.0726 -6.0726 -0.4113 -0.4113 1.7345 1.7345 1.8357 1.8357 1.9013 1.9013 1.9752 1.9752 2.5675 2.5675 2.7220 2.7220 2.9060 2.9060 3.3499 3.3499 3.4482 3.4482 3.7550 3.7550 4.2687 4.2687 4.7161 4.7161 4.7588 4.7588 4.8865 4.8865 5.0197 5.0197 5.0951 5.0951 5.2652 5.2652 5.3678 5.3678 5.6468 5.6468 5.8499 5.8499 6.2501 6.2501 6.6382 6.6382 6.6802 6.6802 6.8464 6.8464 7.3985 7.3985 8.3008 8.3008 9.0312 9.0312 9.3233 9.3233 10.5945 10.5945 11.7931 11.7931 12.3024 12.3024 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 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 8.0963 ev ! total energy = -441.13260680 Ry Harris-Foulkes estimate = -441.13260680 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -166.23066618 Ry hartree contribution = 140.10840392 Ry xc contribution = -157.72599717 Ry ewald contribution = -257.28397363 Ry smearing contrib. (-TS) = -0.00037375 Ry convergence has been achieved in 14 iterations Writing output data file SiCu2NiS4.save init_run : 3.26s CPU 3.48s WALL ( 1 calls) electrons : 115.86s CPU 117.75s WALL ( 1 calls) Called by init_run: wfcinit : 2.76s CPU 2.85s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 95.81s CPU 97.41s WALL ( 14 calls) sum_band : 17.72s CPU 17.86s WALL ( 14 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.05s WALL ( 15 calls) newd : 2.34s CPU 2.36s WALL ( 15 calls) mix_rho : 0.05s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.46s WALL ( 1131 calls) cegterg : 89.50s CPU 90.45s WALL ( 546 calls) Called by sum_band: sum_band:bec : 4.93s CPU 4.92s WALL ( 546 calls) addusdens : 1.52s CPU 1.51s WALL ( 14 calls) Called by *egterg: h_psi : 57.42s CPU 58.04s WALL ( 2072 calls) s_psi : 8.42s CPU 8.58s WALL ( 2072 calls) g_psi : 0.12s CPU 0.11s WALL ( 1487 calls) cdiaghg : 17.80s CPU 18.08s WALL ( 2033 calls) cegterg:over : 2.88s CPU 2.85s WALL ( 1487 calls) cegterg:upda : 2.13s CPU 2.12s WALL ( 1487 calls) cegterg:last : 0.79s CPU 0.80s WALL ( 546 calls) cdiaghg:chol : 1.08s CPU 1.07s WALL ( 2033 calls) cdiaghg:inve : 0.69s CPU 0.71s WALL ( 2033 calls) cdiaghg:para : 1.28s CPU 1.24s WALL ( 4066 calls) Called by h_psi: h_psi:vloc : 44.69s CPU 45.34s WALL ( 2072 calls) h_psi:vnl : 12.53s CPU 12.53s WALL ( 2072 calls) add_vuspsi : 7.16s CPU 7.10s WALL ( 2072 calls) General routines calbec : 7.38s CPU 7.48s WALL ( 2618 calls) fft : 0.11s CPU 0.11s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 50.21s CPU 51.03s WALL ( 493384 calls) interpolate : 0.04s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 16.54s CPU 16.72s WALL ( 493949 calls) PWSCF : 2m 5.01s CPU 2m11.06s WALL This run was terminated on: 17:40:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=