Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:26: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 35 25 7 1210 718 108 Max 36 26 8 1219 735 111 Sum 2587 1843 517 87555 52345 7823 bravais-lattice index = 14 lattice parameter (alat) = 12.6368 a.u. unit-cell volume = 1426.9103 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 12.636803 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 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 = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 87555 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 52345 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 184, 130) NL pseudopotentials 0.67 Mb ( 92, 476) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1217) G-vector shells 0.00 Mb ( 432) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 184, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.89 Mb ( 476, 2, 130) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 107.99824, renormalised to 108.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 21.2 secs total energy = -769.82042038 Ry Harris-Foulkes estimate = -771.32493652 Ry estimated scf accuracy < 1.82252410 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 6.4 total cpu time spent up to now is 46.6 secs total energy = -765.66038533 Ry Harris-Foulkes estimate = -778.12208591 Ry estimated scf accuracy < 94.50232444 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 4.1 total cpu time spent up to now is 66.7 secs total energy = -769.62126333 Ry Harris-Foulkes estimate = -773.74705429 Ry estimated scf accuracy < 27.99753827 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 3.3 total cpu time spent up to now is 80.7 secs total energy = -771.21442632 Ry Harris-Foulkes estimate = -771.25485517 Ry estimated scf accuracy < 0.37823827 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 1.9 total cpu time spent up to now is 90.1 secs total energy = -771.22567372 Ry Harris-Foulkes estimate = -771.23357444 Ry estimated scf accuracy < 0.05430612 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-05, avg # of iterations = 6.4 total cpu time spent up to now is 104.7 secs total energy = -771.23196457 Ry Harris-Foulkes estimate = -771.23532841 Ry estimated scf accuracy < 0.04981811 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 114.4 secs total energy = -771.23099233 Ry Harris-Foulkes estimate = -771.23568311 Ry estimated scf accuracy < 0.04217767 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-05, avg # of iterations = 1.0 total cpu time spent up to now is 124.2 secs total energy = -771.23364375 Ry Harris-Foulkes estimate = -771.23409979 Ry estimated scf accuracy < 0.00615620 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-06, avg # of iterations = 2.4 total cpu time spent up to now is 134.7 secs total energy = -771.23384901 Ry Harris-Foulkes estimate = -771.23388487 Ry estimated scf accuracy < 0.00057276 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-07, avg # of iterations = 3.8 total cpu time spent up to now is 146.6 secs total energy = -771.23390457 Ry Harris-Foulkes estimate = -771.23391084 Ry estimated scf accuracy < 0.00005380 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 3.3 total cpu time spent up to now is 159.8 secs total energy = -771.23391748 Ry Harris-Foulkes estimate = -771.23391798 Ry estimated scf accuracy < 0.00000663 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.8 total cpu time spent up to now is 170.2 secs total energy = -771.23391770 Ry Harris-Foulkes estimate = -771.23391789 Ry estimated scf accuracy < 0.00000197 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 1.3 total cpu time spent up to now is 179.9 secs total energy = -771.23391784 Ry Harris-Foulkes estimate = -771.23391784 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 4.0 total cpu time spent up to now is 203.1 secs total energy = -771.23391787 Ry Harris-Foulkes estimate = -771.23391787 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 213.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6567 PWs) bands (ev): -6.1772 -6.1772 -4.3459 -4.3459 -3.9105 -3.9105 -3.9081 -3.9081 -3.9081 -3.9081 -3.6386 -3.6386 -3.6354 -3.6354 -3.6354 -3.6354 1.6736 1.6736 2.3036 2.3036 2.3038 2.3038 2.3038 2.3038 2.7054 2.7054 3.3175 3.3175 3.3175 3.3175 4.6636 4.6636 4.6636 4.6636 4.9923 4.9923 4.9923 4.9923 5.0125 5.0125 5.1700 5.1700 5.1700 5.1700 5.1780 5.1780 5.5170 5.5170 5.5170 5.5170 5.5661 5.5661 6.4049 6.4049 6.4049 6.4049 6.7137 6.7137 6.7660 6.7660 6.7719 6.7719 6.7719 6.7719 6.8524 6.8524 6.8524 6.8524 6.8989 6.8989 7.1367 7.1367 7.1367 7.1367 7.1853 7.1853 7.2225 7.2225 7.2225 7.2225 7.2406 7.2406 7.2570 7.2570 7.3224 7.3224 7.3224 7.3224 7.4384 7.4384 7.4384 7.4384 7.7448 7.7448 7.7448 7.7448 7.8294 7.8294 7.8526 7.8526 7.8526 7.8526 9.8587 9.8587 9.8818 9.8818 9.8818 9.8818 10.5312 10.5312 10.5390 10.5390 10.5390 10.5390 10.7527 10.7527 10.7587 10.7587 10.7587 10.7587 10.8914 10.8914 10.8914 10.8914 13.1334 13.1334 13.1334 13.1334 13.1375 13.1375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 6567 PWs) bands (ev): -6.0532 -6.0532 -4.4891 -4.4891 -4.0464 -4.0464 -3.9010 -3.9010 -3.8986 -3.8986 -3.6621 -3.6621 -3.6608 -3.6608 -3.6299 -3.6299 1.9129 1.9129 2.4632 2.4632 2.4633 2.4633 2.6106 2.6106 2.8943 2.8943 3.4158 3.4158 3.4159 3.4159 4.5867 4.5867 4.5893 4.5893 4.8667 4.8667 5.0163 5.0163 5.0232 5.0232 5.1001 5.1001 5.1086 5.1086 5.1283 5.1283 5.2165 5.2165 5.4390 5.4390 5.4829 5.4829 6.0401 6.0401 6.0609 6.0609 6.4689 6.4689 6.7617 6.7617 6.7679 6.7679 6.8322 6.8322 6.8789 6.8789 6.8960 6.8960 6.9367 6.9367 7.0435 7.0435 7.0700 7.0700 7.1346 7.1346 7.1463 7.1463 7.2216 7.2216 7.2403 7.2403 7.3407 7.3407 7.3539 7.3539 7.5064 7.5064 7.5857 7.5857 7.6833 7.6833 7.7302 7.7302 7.7703 7.7703 7.8893 7.8893 8.0310 8.0310 8.0405 8.0405 9.3962 9.3962 9.7106 9.7106 9.7188 9.7188 10.2476 10.2476 10.2556 10.2556 10.2730 10.2730 10.3332 10.3332 10.6060 10.6060 10.6215 10.6215 10.8084 10.8084 10.8180 10.8180 13.4486 13.4486 13.5435 13.5435 13.5449 13.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9680 0.9680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 6544 PWs) bands (ev): -5.7398 -5.7398 -4.9369 -4.9369 -4.0870 -4.0870 -3.8805 -3.8805 -3.8760 -3.8760 -3.7088 -3.7088 -3.7079 -3.7079 -3.6792 -3.6792 2.4093 2.4093 2.8136 2.8136 2.8142 2.8142 2.9551 2.9551 3.5030 3.5030 3.5901 3.5901 3.5911 3.5911 4.3353 4.3353 4.3392 4.3392 4.4724 4.4724 4.9007 4.9007 4.9552 4.9552 4.9656 4.9656 5.0348 5.0348 5.0411 5.0411 5.0665 5.0665 5.2548 5.2548 5.2860 5.2860 5.6857 5.6857 5.8102 5.8102 5.8210 5.8210 6.7672 6.7672 6.7770 6.7770 6.7941 6.7941 6.8086 6.8086 6.8253 6.8253 7.0921 7.0921 7.0941 7.0941 7.1220 7.1220 7.1462 7.1462 7.1500 7.1500 7.2195 7.2195 7.2803 7.2803 7.3463 7.3463 7.3636 7.3636 7.5467 7.5467 7.6046 7.6046 7.6450 7.6450 8.0361 8.0361 8.0520 8.0520 8.2210 8.2210 8.4336 8.4336 8.4626 8.4626 8.8040 8.8040 9.1876 9.1876 9.1992 9.1992 9.5029 9.5029 9.8570 9.8570 9.8626 9.8626 10.0040 10.0040 10.2904 10.2904 10.3102 10.3102 10.8573 10.8573 10.8663 10.8663 13.8485 13.8485 14.4693 14.4693 14.4694 14.4694 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 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 6567 PWs) bands (ev): -6.0532 -6.0532 -4.4891 -4.4891 -4.0464 -4.0464 -3.9010 -3.9010 -3.8986 -3.8986 -3.6621 -3.6621 -3.6608 -3.6608 -3.6299 -3.6299 1.9129 1.9129 2.4632 2.4632 2.4633 2.4633 2.6106 2.6106 2.8943 2.8943 3.4158 3.4158 3.4159 3.4159 4.5867 4.5867 4.5893 4.5893 4.8667 4.8667 5.0163 5.0163 5.0232 5.0232 5.1001 5.1001 5.1086 5.1086 5.1283 5.1283 5.2165 5.2165 5.4390 5.4390 5.4829 5.4829 6.0401 6.0401 6.0609 6.0609 6.4689 6.4689 6.7617 6.7617 6.7679 6.7679 6.8322 6.8322 6.8789 6.8789 6.8960 6.8960 6.9367 6.9367 7.0435 7.0435 7.0700 7.0700 7.1346 7.1346 7.1463 7.1463 7.2216 7.2216 7.2403 7.2403 7.3407 7.3407 7.3539 7.3539 7.5064 7.5064 7.5857 7.5857 7.6833 7.6833 7.7302 7.7302 7.7703 7.7703 7.8893 7.8893 8.0310 8.0310 8.0405 8.0405 9.3962 9.3962 9.7106 9.7106 9.7188 9.7188 10.2476 10.2476 10.2556 10.2556 10.2730 10.2730 10.3332 10.3332 10.6060 10.6060 10.6215 10.6215 10.8084 10.8084 10.8180 10.8180 13.4486 13.4486 13.5435 13.5435 13.5449 13.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9680 0.9680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 6523 PWs) bands (ev): -6.0109 -6.0109 -4.4895 -4.4895 -3.9942 -3.9942 -3.9925 -3.9925 -3.9749 -3.9749 -3.8058 -3.8058 -3.5684 -3.5684 -3.5661 -3.5661 2.0116 2.0116 2.5329 2.5329 2.6009 2.6009 2.6023 2.6023 2.9616 2.9616 3.4446 3.4446 3.4746 3.4746 4.4525 4.4525 4.6767 4.6767 4.8923 4.8923 4.8984 4.8984 4.9973 4.9973 5.0860 5.0860 5.0876 5.0876 5.1543 5.1543 5.2429 5.2429 5.4108 5.4108 5.4439 5.4439 5.7413 5.7413 6.2365 6.2365 6.4434 6.4434 6.4477 6.4477 6.6244 6.6244 6.8409 6.8409 6.9809 6.9809 6.9819 6.9819 7.0164 7.0164 7.0433 7.0433 7.0633 7.0633 7.1168 7.1168 7.1321 7.1321 7.2063 7.2063 7.2334 7.2334 7.3303 7.3303 7.5200 7.5200 7.5633 7.5633 7.5828 7.5828 7.6405 7.6405 7.7715 7.7715 7.8283 7.8283 7.8771 7.8771 7.8797 7.8797 8.2355 8.2355 9.2869 9.2869 9.5722 9.5722 9.5850 9.5850 10.0005 10.0005 10.1829 10.1829 10.1869 10.1869 10.4068 10.4068 10.5499 10.5499 10.6835 10.6835 10.6881 10.6881 10.8130 10.8130 13.5229 13.5229 13.8200 13.8200 13.8221 13.8221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 6552 PWs) bands (ev): -5.7477 -5.7477 -4.7946 -4.7946 -4.2334 -4.2334 -4.0143 -4.0143 -3.9218 -3.9218 -3.7861 -3.7861 -3.5778 -3.5778 -3.5656 -3.5656 2.4316 2.4316 2.7813 2.7813 2.9430 2.9430 3.0938 3.0938 3.3242 3.3242 3.6351 3.6351 3.6673 3.6673 4.1608 4.1608 4.4473 4.4473 4.6279 4.6279 4.7495 4.7495 4.8955 4.8955 5.0478 5.0478 5.0652 5.0652 5.0800 5.0800 5.0863 5.0863 5.1053 5.1053 5.3511 5.3511 5.5903 5.5903 5.7153 5.7153 6.3446 6.3446 6.3939 6.3939 6.4079 6.4079 6.7689 6.7689 6.9564 6.9564 6.9938 6.9938 7.0358 7.0358 7.1006 7.1006 7.1347 7.1347 7.1436 7.1436 7.1704 7.1704 7.2077 7.2077 7.2671 7.2671 7.3112 7.3112 7.4798 7.4798 7.5712 7.5712 7.6510 7.6510 7.7000 7.7000 8.0091 8.0091 8.0592 8.0592 8.0967 8.0967 8.1266 8.1266 8.5054 8.5054 8.6802 8.6802 9.2215 9.2215 9.2601 9.2601 9.4468 9.4468 9.8150 9.8150 9.8405 9.8405 10.2506 10.2506 10.2680 10.2680 10.4254 10.4254 10.4537 10.4537 10.8326 10.8326 14.2647 14.2647 14.4749 14.4749 14.6758 14.6758 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 0.4228 0.4228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 6546 PWs) bands (ev): -5.5557 -5.5557 -5.0226 -5.0226 -4.3599 -4.3599 -3.9471 -3.9471 -3.9027 -3.9027 -3.6924 -3.6924 -3.6453 -3.6453 -3.5988 -3.5988 2.6922 2.6922 2.9416 2.9416 2.9936 2.9936 3.2321 3.2321 3.5908 3.5908 3.7194 3.7194 3.8207 3.8207 3.9854 3.9854 4.2701 4.2701 4.3917 4.3917 4.6489 4.6489 4.9097 4.9097 4.9167 4.9167 4.9964 4.9964 5.0449 5.0449 5.0906 5.0906 5.1522 5.1522 5.2802 5.2802 5.5415 5.5415 5.7755 5.7755 5.9234 5.9234 6.3954 6.3954 6.4601 6.4601 6.7762 6.7762 6.8745 6.8745 6.9803 6.9803 7.0572 7.0572 7.1141 7.1141 7.1448 7.1448 7.1787 7.1787 7.2010 7.2010 7.2103 7.2103 7.2968 7.2968 7.3571 7.3571 7.3948 7.3948 7.5726 7.5726 7.6244 7.6244 7.6985 7.6985 8.0967 8.0967 8.1977 8.1977 8.2476 8.2476 8.4106 8.4106 8.5728 8.5728 8.6654 8.6654 8.8295 8.8295 9.0873 9.0873 9.5310 9.5310 9.7001 9.7001 9.7643 9.7643 9.8990 9.8990 9.9180 9.9180 10.2788 10.2788 10.5046 10.5046 10.8505 10.8505 14.4075 14.4075 14.8881 14.8881 15.2606 15.2606 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 6569 PWs) bands (ev): -5.8588 -5.8588 -4.6790 -4.6790 -4.2711 -4.2711 -3.8855 -3.8855 -3.8122 -3.8122 -3.7688 -3.7688 -3.7210 -3.7210 -3.5521 -3.5521 2.2297 2.2297 2.6418 2.6418 2.8649 2.8649 2.9030 2.9030 3.1951 3.1951 3.5494 3.5494 3.5556 3.5556 4.3488 4.3488 4.4366 4.4366 4.7225 4.7225 4.8883 4.8883 4.9559 4.9559 5.0072 5.0072 5.0371 5.0371 5.0513 5.0513 5.1392 5.1392 5.3104 5.3104 5.4677 5.4677 5.5016 5.5016 6.0885 6.0885 6.2452 6.2452 6.5062 6.5062 6.5307 6.5307 6.7989 6.7989 6.8411 6.8411 6.9964 6.9964 7.0275 7.0275 7.0726 7.0726 7.1354 7.1354 7.1419 7.1419 7.1591 7.1591 7.2189 7.2189 7.2921 7.2921 7.3138 7.3138 7.4195 7.4195 7.5621 7.5621 7.6115 7.6115 7.7507 7.7507 7.7799 7.7799 7.9874 7.9874 8.0472 8.0472 8.2094 8.2094 8.2905 8.2905 8.9653 8.9653 9.3560 9.3560 9.4486 9.4486 9.7490 9.7490 9.8787 9.8787 10.0728 10.0728 10.2796 10.2796 10.3106 10.3106 10.4202 10.4202 10.5514 10.5514 10.7838 10.7838 13.9324 13.9324 14.1653 14.1653 14.1864 14.1864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.3914 0.3914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 6544 PWs) bands (ev): -5.7398 -5.7398 -4.9369 -4.9369 -4.0870 -4.0870 -3.8805 -3.8805 -3.8760 -3.8760 -3.7088 -3.7088 -3.7079 -3.7079 -3.6792 -3.6792 2.4093 2.4093 2.8136 2.8136 2.8142 2.8142 2.9551 2.9551 3.5030 3.5030 3.5901 3.5901 3.5911 3.5911 4.3353 4.3353 4.3392 4.3392 4.4724 4.4724 4.9007 4.9007 4.9552 4.9552 4.9656 4.9656 5.0348 5.0348 5.0411 5.0411 5.0665 5.0665 5.2548 5.2548 5.2860 5.2860 5.6857 5.6857 5.8102 5.8102 5.8210 5.8210 6.7672 6.7672 6.7770 6.7770 6.7941 6.7941 6.8086 6.8086 6.8253 6.8253 7.0921 7.0921 7.0941 7.0941 7.1220 7.1220 7.1462 7.1462 7.1500 7.1500 7.2195 7.2195 7.2803 7.2803 7.3463 7.3463 7.3636 7.3636 7.5467 7.5467 7.6046 7.6046 7.6450 7.6450 8.0361 8.0361 8.0520 8.0520 8.2210 8.2210 8.4336 8.4336 8.4626 8.4626 8.8040 8.8040 9.1876 9.1876 9.1992 9.1992 9.5029 9.5029 9.8570 9.8570 9.8626 9.8626 10.0040 10.0040 10.2904 10.2904 10.3102 10.3102 10.8573 10.8573 10.8663 10.8663 13.8484 13.8484 14.4693 14.4693 14.4694 14.4694 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 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 6552 PWs) bands (ev): -5.7477 -5.7477 -4.7946 -4.7946 -4.2334 -4.2334 -4.0143 -4.0143 -3.9218 -3.9218 -3.7861 -3.7861 -3.5778 -3.5778 -3.5656 -3.5656 2.4316 2.4316 2.7813 2.7813 2.9430 2.9430 3.0938 3.0938 3.3242 3.3242 3.6351 3.6351 3.6673 3.6673 4.1608 4.1608 4.4473 4.4473 4.6279 4.6279 4.7495 4.7495 4.8955 4.8955 5.0478 5.0478 5.0652 5.0652 5.0800 5.0800 5.0863 5.0863 5.1053 5.1053 5.3511 5.3511 5.5903 5.5903 5.7153 5.7153 6.3446 6.3446 6.3939 6.3939 6.4079 6.4079 6.7689 6.7689 6.9564 6.9564 6.9938 6.9938 7.0358 7.0358 7.1006 7.1006 7.1347 7.1347 7.1436 7.1436 7.1704 7.1704 7.2077 7.2077 7.2671 7.2671 7.3112 7.3112 7.4798 7.4798 7.5712 7.5712 7.6510 7.6510 7.7000 7.7000 8.0091 8.0091 8.0592 8.0592 8.0967 8.0967 8.1266 8.1266 8.5054 8.5054 8.6802 8.6802 9.2215 9.2215 9.2601 9.2601 9.4468 9.4468 9.8150 9.8150 9.8405 9.8405 10.2506 10.2506 10.2680 10.2680 10.4254 10.4254 10.4537 10.4537 10.8326 10.8326 14.2647 14.2647 14.4749 14.4749 14.6757 14.6758 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 0.4227 0.4227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 6558 PWs) bands (ev): -5.5526 -5.5526 -4.9489 -4.9489 -4.0949 -4.0949 -4.0941 -4.0941 -4.0708 -4.0708 -4.0356 -4.0356 -3.4879 -3.4879 -3.4867 -3.4867 2.7728 2.7728 3.0779 3.0779 3.2625 3.2625 3.2656 3.2656 3.2817 3.2817 3.8098 3.8098 3.9232 3.9232 3.9358 3.9358 4.5092 4.5092 4.6255 4.6255 4.6306 4.6306 4.6977 4.6977 4.7966 4.7966 4.8059 4.8059 5.0908 5.0908 5.0996 5.0996 5.1268 5.1268 5.3290 5.3290 5.3356 5.3356 5.5882 5.5882 6.0450 6.0450 6.0491 6.0491 6.6822 6.6822 6.7774 6.7774 7.0198 7.0198 7.0336 7.0336 7.1193 7.1193 7.1221 7.1221 7.1249 7.1249 7.1350 7.1350 7.1743 7.1743 7.1846 7.1846 7.2326 7.2326 7.2641 7.2641 7.6520 7.6520 7.6715 7.6715 7.7040 7.7040 7.8065 7.8065 7.8501 7.8501 8.1074 8.1074 8.2053 8.2053 8.2107 8.2107 8.3470 8.3470 8.6496 8.6496 8.8585 8.8585 8.8736 8.8736 9.1619 9.1619 9.6594 9.6594 9.7766 9.7766 9.7781 9.7781 10.5157 10.5157 10.5203 10.5203 10.5924 10.5924 10.6791 10.6791 14.7623 14.7623 15.3622 15.3623 15.4358 15.4359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 6563 PWs) bands (ev): -5.3039 -5.3039 -5.1791 -5.1791 -4.4215 -4.4215 -4.0687 -4.0687 -4.0326 -4.0326 -3.7569 -3.7569 -3.5351 -3.5351 -3.5207 -3.5207 3.1012 3.1012 3.1265 3.1265 3.1663 3.1663 3.3271 3.3271 3.5199 3.5199 3.8651 3.8651 3.9949 3.9949 4.1647 4.1647 4.1997 4.1997 4.2209 4.2209 4.4662 4.4662 4.6962 4.6962 4.7442 4.7442 4.9058 4.9058 5.0079 5.0079 5.0514 5.0514 5.1545 5.1545 5.2915 5.2915 5.4889 5.4889 5.6560 5.6560 5.9420 5.9420 6.1253 6.1253 6.4415 6.4415 6.7432 6.7432 7.0217 7.0217 7.0311 7.0311 7.0437 7.0437 7.1255 7.1255 7.1620 7.1620 7.1668 7.1668 7.1776 7.1776 7.2085 7.2085 7.2709 7.2709 7.2942 7.2942 7.5133 7.5133 7.6303 7.6303 7.7398 7.7398 7.8523 7.8523 7.8730 7.8730 8.1729 8.1729 8.3251 8.3251 8.3941 8.3941 8.4221 8.4221 8.5732 8.5732 8.5886 8.5886 8.8108 8.8108 9.3841 9.3841 9.5753 9.5753 9.6561 9.6561 9.9364 9.9364 10.1375 10.1375 10.1828 10.1828 10.4157 10.4157 10.7992 10.7992 15.0140 15.0140 15.6236 15.6237 15.6512 15.6512 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 0.9865 0.9865 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 k = 0.0000 0.4619-0.4082 ( 6546 PWs) bands (ev): -5.5557 -5.5557 -5.0226 -5.0226 -4.3599 -4.3599 -3.9471 -3.9471 -3.9027 -3.9027 -3.6924 -3.6924 -3.6453 -3.6453 -3.5988 -3.5988 2.6922 2.6922 2.9416 2.9416 2.9936 2.9936 3.2321 3.2321 3.5908 3.5908 3.7194 3.7194 3.8207 3.8207 3.9854 3.9854 4.2701 4.2701 4.3917 4.3917 4.6489 4.6489 4.9097 4.9097 4.9167 4.9167 4.9964 4.9964 5.0449 5.0449 5.0906 5.0906 5.1522 5.1522 5.2802 5.2802 5.5415 5.5415 5.7755 5.7755 5.9234 5.9234 6.3954 6.3954 6.4601 6.4601 6.7762 6.7762 6.8745 6.8745 6.9803 6.9803 7.0572 7.0572 7.1141 7.1141 7.1448 7.1448 7.1787 7.1787 7.2010 7.2010 7.2103 7.2103 7.2968 7.2968 7.3571 7.3571 7.3948 7.3948 7.5726 7.5726 7.6244 7.6244 7.6985 7.6985 8.0967 8.0967 8.1977 8.1977 8.2476 8.2476 8.4106 8.4106 8.5728 8.5728 8.6654 8.6654 8.8295 8.8295 9.0873 9.0873 9.5310 9.5310 9.7001 9.7001 9.7643 9.7643 9.8990 9.8990 9.9180 9.9180 10.2788 10.2788 10.5046 10.5046 10.8505 10.8505 14.4075 14.4075 14.8881 14.8881 15.2606 15.2606 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 6552 PWs) bands (ev): -5.7477 -5.7477 -4.7946 -4.7946 -4.2334 -4.2334 -4.0143 -4.0143 -3.9218 -3.9218 -3.7861 -3.7861 -3.5778 -3.5778 -3.5656 -3.5656 2.4316 2.4316 2.7813 2.7813 2.9430 2.9430 3.0938 3.0938 3.3242 3.3242 3.6351 3.6351 3.6673 3.6673 4.1608 4.1608 4.4473 4.4473 4.6279 4.6279 4.7495 4.7495 4.8955 4.8955 5.0478 5.0478 5.0652 5.0652 5.0800 5.0800 5.0863 5.0863 5.1053 5.1053 5.3511 5.3511 5.5903 5.5903 5.7153 5.7153 6.3446 6.3446 6.3939 6.3939 6.4079 6.4079 6.7689 6.7689 6.9564 6.9564 6.9938 6.9938 7.0358 7.0358 7.1006 7.1006 7.1347 7.1347 7.1436 7.1436 7.1704 7.1704 7.2077 7.2077 7.2671 7.2671 7.3112 7.3112 7.4798 7.4798 7.5712 7.5712 7.6510 7.6510 7.7000 7.7000 8.0091 8.0091 8.0592 8.0592 8.0967 8.0967 8.1266 8.1266 8.5054 8.5054 8.6802 8.6802 9.2215 9.2215 9.2601 9.2601 9.4468 9.4468 9.8150 9.8150 9.8405 9.8405 10.2506 10.2506 10.2680 10.2680 10.4254 10.4254 10.4537 10.4537 10.8326 10.8326 14.2647 14.2647 14.4749 14.4749 14.6758 14.6758 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 0.4228 0.4228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 6569 PWs) bands (ev): -5.8588 -5.8588 -4.6790 -4.6790 -4.2711 -4.2711 -3.8855 -3.8855 -3.8122 -3.8122 -3.7688 -3.7688 -3.7210 -3.7210 -3.5521 -3.5521 2.2297 2.2297 2.6418 2.6418 2.8649 2.8649 2.9030 2.9030 3.1951 3.1951 3.5494 3.5494 3.5556 3.5556 4.3488 4.3488 4.4366 4.4366 4.7225 4.7225 4.8883 4.8883 4.9559 4.9559 5.0072 5.0072 5.0371 5.0371 5.0513 5.0513 5.1392 5.1392 5.3104 5.3104 5.4677 5.4677 5.5016 5.5016 6.0885 6.0885 6.2452 6.2452 6.5062 6.5062 6.5307 6.5307 6.7989 6.7989 6.8411 6.8411 6.9964 6.9964 7.0275 7.0275 7.0726 7.0726 7.1354 7.1354 7.1419 7.1419 7.1591 7.1591 7.2189 7.2189 7.2921 7.2921 7.3138 7.3138 7.4195 7.4195 7.5621 7.5621 7.6115 7.6115 7.7507 7.7507 7.7799 7.7799 7.9874 7.9874 8.0473 8.0473 8.2094 8.2094 8.2905 8.2905 8.9653 8.9653 9.3560 9.3560 9.4486 9.4486 9.7490 9.7490 9.8787 9.8787 10.0728 10.0728 10.2796 10.2796 10.3106 10.3106 10.4202 10.4202 10.5514 10.5514 10.7838 10.7838 13.9324 13.9324 14.1653 14.1653 14.1864 14.1864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.3914 0.3914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 6581 PWs) bands (ev): -5.4611 -5.4611 -5.0180 -5.0180 -4.4144 -4.4144 -4.2274 -4.2274 -3.7513 -3.7513 -3.7191 -3.7191 -3.6400 -3.6400 -3.5499 -3.5499 2.8332 2.8332 3.0242 3.0242 3.2442 3.2442 3.2971 3.2971 3.5951 3.5951 3.8064 3.8064 3.9057 3.9057 3.9179 3.9179 4.2159 4.2159 4.4113 4.4113 4.5153 4.5153 4.7384 4.7384 4.8837 4.8837 4.9228 4.9228 4.9951 4.9951 5.0223 5.0223 5.1613 5.1613 5.3910 5.3910 5.5622 5.5622 5.6158 5.6158 6.1107 6.1107 6.3226 6.3226 6.3983 6.3983 6.5013 6.5013 7.0009 7.0009 7.0337 7.0337 7.0627 7.0627 7.0970 7.0970 7.1525 7.1525 7.1733 7.1733 7.2052 7.2052 7.2105 7.2105 7.2795 7.2795 7.3207 7.3207 7.4814 7.4814 7.5322 7.5322 7.7209 7.7209 7.8629 7.8629 7.9159 7.9159 8.1581 8.1581 8.2600 8.2600 8.3587 8.3587 8.4352 8.4352 8.5795 8.5795 8.8465 8.8465 8.9756 8.9756 9.4461 9.4461 9.5840 9.5840 9.8394 9.8394 9.9240 9.9240 9.9408 9.9408 10.1983 10.1983 10.4858 10.4858 10.6659 10.6659 15.0120 15.0120 15.2292 15.2292 15.5093 15.5093 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 0.4360 0.4360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 6546 PWs) bands (ev): -5.5557 -5.5557 -5.0226 -5.0226 -4.3599 -4.3599 -3.9471 -3.9471 -3.9027 -3.9027 -3.6924 -3.6924 -3.6453 -3.6453 -3.5988 -3.5988 2.6922 2.6922 2.9416 2.9416 2.9936 2.9936 3.2321 3.2321 3.5908 3.5908 3.7194 3.7194 3.8207 3.8207 3.9854 3.9854 4.2701 4.2701 4.3917 4.3917 4.6489 4.6489 4.9097 4.9097 4.9167 4.9167 4.9964 4.9964 5.0449 5.0449 5.0906 5.0906 5.1522 5.1522 5.2802 5.2802 5.5415 5.5415 5.7755 5.7755 5.9234 5.9234 6.3954 6.3954 6.4601 6.4601 6.7762 6.7762 6.8745 6.8745 6.9803 6.9803 7.0572 7.0572 7.1141 7.1141 7.1448 7.1448 7.1787 7.1787 7.2010 7.2010 7.2103 7.2103 7.2968 7.2968 7.3571 7.3571 7.3948 7.3948 7.5726 7.5726 7.6244 7.6244 7.6985 7.6985 8.0967 8.0967 8.1977 8.1977 8.2476 8.2476 8.4106 8.4106 8.5728 8.5728 8.6654 8.6654 8.8295 8.8295 9.0873 9.0873 9.5310 9.5310 9.7001 9.7001 9.7643 9.7643 9.8990 9.8990 9.9180 9.9180 10.2788 10.2788 10.5046 10.5046 10.8505 10.8505 14.4075 14.4075 14.8881 14.8881 15.2606 15.2606 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 6581 PWs) bands (ev): -5.4611 -5.4611 -5.0180 -5.0180 -4.4144 -4.4144 -4.2274 -4.2274 -3.7513 -3.7513 -3.7191 -3.7191 -3.6400 -3.6400 -3.5499 -3.5499 2.8332 2.8332 3.0242 3.0242 3.2442 3.2442 3.2971 3.2971 3.5951 3.5951 3.8064 3.8064 3.9057 3.9057 3.9179 3.9179 4.2159 4.2159 4.4113 4.4113 4.5153 4.5153 4.7384 4.7384 4.8837 4.8837 4.9228 4.9228 4.9951 4.9951 5.0223 5.0223 5.1613 5.1613 5.3910 5.3910 5.5622 5.5622 5.6158 5.6158 6.1107 6.1107 6.3226 6.3226 6.3983 6.3983 6.5013 6.5013 7.0009 7.0009 7.0337 7.0337 7.0627 7.0627 7.0970 7.0970 7.1525 7.1525 7.1733 7.1733 7.2052 7.2052 7.2105 7.2105 7.2795 7.2795 7.3207 7.3207 7.4814 7.4814 7.5322 7.5322 7.7209 7.7209 7.8629 7.8629 7.9159 7.9159 8.1581 8.1581 8.2600 8.2600 8.3587 8.3587 8.4352 8.4352 8.5795 8.5795 8.8465 8.8465 8.9756 8.9756 9.4461 9.4461 9.5840 9.5840 9.8394 9.8394 9.9240 9.9240 9.9408 9.9408 10.1983 10.1983 10.4858 10.4858 10.6659 10.6659 15.0120 15.0120 15.2292 15.2292 15.5092 15.5093 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 0.4360 0.4360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 6563 PWs) bands (ev): -5.3039 -5.3039 -5.1791 -5.1791 -4.4215 -4.4215 -4.0687 -4.0687 -4.0326 -4.0326 -3.7569 -3.7569 -3.5351 -3.5351 -3.5207 -3.5207 3.1012 3.1012 3.1265 3.1265 3.1663 3.1663 3.3271 3.3271 3.5199 3.5199 3.8651 3.8651 3.9949 3.9949 4.1647 4.1647 4.1997 4.1997 4.2209 4.2209 4.4662 4.4662 4.6962 4.6962 4.7442 4.7442 4.9058 4.9058 5.0079 5.0079 5.0514 5.0514 5.1545 5.1545 5.2915 5.2915 5.4889 5.4889 5.6560 5.6560 5.9420 5.9420 6.1253 6.1253 6.4415 6.4415 6.7432 6.7432 7.0217 7.0217 7.0311 7.0311 7.0437 7.0437 7.1255 7.1255 7.1620 7.1620 7.1668 7.1668 7.1776 7.1776 7.2085 7.2085 7.2709 7.2709 7.2942 7.2942 7.5133 7.5133 7.6303 7.6303 7.7398 7.7398 7.8523 7.8523 7.8730 7.8730 8.1729 8.1729 8.3251 8.3251 8.3941 8.3941 8.4221 8.4221 8.5732 8.5732 8.5886 8.5886 8.8108 8.8108 9.3841 9.3841 9.5753 9.5753 9.6561 9.6561 9.9364 9.9364 10.1375 10.1375 10.1828 10.1828 10.4157 10.4157 10.7992 10.7992 15.0140 15.0140 15.6236 15.6237 15.6512 15.6513 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 0.9865 0.9865 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 the Fermi energy is 9.4426 ev ! total energy = -771.23391787 Ry Harris-Foulkes estimate = -771.23391787 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.41024332 Ry hartree contribution = 198.88991389 Ry xc contribution = -291.32691867 Ry ewald contribution = -498.38596953 Ry smearing contrib. (-TS) = -0.00070024 Ry convergence has been achieved in 15 iterations Writing output data file Ni3S4.save init_run : 5.02s CPU 5.10s WALL ( 1 calls) electrons : 204.04s CPU 205.79s WALL ( 1 calls) Called by init_run: wfcinit : 4.61s CPU 4.65s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 177.31s CPU 178.74s WALL ( 15 calls) sum_band : 24.18s CPU 24.47s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.07s CPU 0.07s WALL ( 16 calls) newd : 2.38s CPU 2.40s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 589 calls) cegterg : 173.48s CPU 174.80s WALL ( 285 calls) Called by sum_band: sum_band:bec : 4.70s CPU 4.74s WALL ( 285 calls) addusdens : 0.48s CPU 0.50s WALL ( 15 calls) Called by *egterg: h_psi : 100.46s CPU 101.58s WALL ( 1203 calls) s_psi : 9.81s CPU 9.68s WALL ( 1203 calls) g_psi : 0.06s CPU 0.07s WALL ( 899 calls) cdiaghg : 53.40s CPU 53.52s WALL ( 1184 calls) cegterg:over : 6.16s CPU 6.14s WALL ( 899 calls) cegterg:upda : 2.74s CPU 2.78s WALL ( 899 calls) cegterg:last : 1.17s CPU 1.23s WALL ( 289 calls) cdiaghg:chol : 1.97s CPU 1.96s WALL ( 1184 calls) cdiaghg:inve : 1.42s CPU 1.48s WALL ( 1184 calls) cdiaghg:para : 3.86s CPU 3.69s WALL ( 2368 calls) Called by h_psi: h_psi:vloc : 80.35s CPU 81.40s WALL ( 1203 calls) h_psi:vnl : 19.99s CPU 20.05s WALL ( 1203 calls) add_vuspsi : 10.45s CPU 10.45s WALL ( 1203 calls) General routines calbec : 13.07s CPU 13.14s WALL ( 1488 calls) fft : 0.31s CPU 0.30s WALL ( 480 calls) ffts : 0.06s CPU 0.05s WALL ( 124 calls) fftw : 92.68s CPU 94.20s WALL ( 462288 calls) interpolate : 0.14s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 68.74s CPU 70.19s WALL ( 462892 calls) PWSCF : 3m36.99s CPU 3m40.59s WALL This run was terminated on: 7:29:43 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=