Program PWSCF v.5.1.1 starts on 25Aug2015 at 20:19:35 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 13 4 427 223 39 Max 22 14 5 430 238 43 Sum 1003 649 199 20539 10969 1917 bravais-lattice index = 14 lattice parameter (alat) = 7.2304 a.u. unit-cell volume = 267.2816 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.230384 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 Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 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 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 20539 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10969 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 62, 30) NL pseudopotentials 0.03 Mb ( 31, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 428) G-vector shells 0.00 Mb ( 188) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 62, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 21.99633, renormalised to 22.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 53.6 secs per-process dynamical memory: 29.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 62.1 secs total energy = -248.44995966 Ry Harris-Foulkes estimate = -248.87985563 Ry estimated scf accuracy < 0.90597630 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 66.4 secs total energy = -248.47389394 Ry Harris-Foulkes estimate = -248.99523273 Ry estimated scf accuracy < 2.65786212 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 70.4 secs total energy = -248.75774398 Ry Harris-Foulkes estimate = -248.76587555 Ry estimated scf accuracy < 0.04352838 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 1.8 total cpu time spent up to now is 73.9 secs total energy = -248.75945516 Ry Harris-Foulkes estimate = -248.76122400 Ry estimated scf accuracy < 0.00371018 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 3.9 total cpu time spent up to now is 79.3 secs total energy = -248.76019016 Ry Harris-Foulkes estimate = -248.76126527 Ry estimated scf accuracy < 0.00634772 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 1.0 total cpu time spent up to now is 82.4 secs total energy = -248.76028475 Ry Harris-Foulkes estimate = -248.76046049 Ry estimated scf accuracy < 0.00067079 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 1.3 total cpu time spent up to now is 85.7 secs total energy = -248.76036599 Ry Harris-Foulkes estimate = -248.76037081 Ry estimated scf accuracy < 0.00002132 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.69E-08, avg # of iterations = 3.0 total cpu time spent up to now is 90.2 secs total energy = -248.76037285 Ry Harris-Foulkes estimate = -248.76037298 Ry estimated scf accuracy < 0.00000054 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 2.1 total cpu time spent up to now is 94.1 secs total energy = -248.76037273 Ry Harris-Foulkes estimate = -248.76037306 Ry estimated scf accuracy < 0.00000118 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 97.7 secs total energy = -248.76037290 Ry Harris-Foulkes estimate = -248.76037294 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.88E-10, avg # of iterations = 1.0 total cpu time spent up to now is 101.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -0.7945 -0.7945 -0.6961 -0.6961 -0.6961 -0.6961 -0.3889 -0.3889 -0.3174 -0.3174 -0.3174 -0.3174 4.7334 4.7334 4.7334 4.7334 4.8503 4.8503 5.3766 5.3766 5.3766 5.3766 14.6048 14.6048 14.8169 14.8169 14.8169 14.8169 15.7606 15.7608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1372 PWs) bands (ev): -0.7121 -0.7121 -0.7046 -0.6850 -0.5530 -0.5530 -0.3779 -0.3779 -0.3216 -0.3117 -0.3117 -0.2982 4.7007 4.7007 4.7395 4.7774 4.8653 4.8653 5.3547 5.3596 5.3596 5.3906 12.1461 12.1461 13.8823 13.8823 14.0040 14.0085 16.1270 16.1271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1363 PWs) bands (ev): -0.7118 -0.7118 -0.7051 -0.6783 -0.3990 -0.3990 -0.3298 -0.3298 -0.3072 -0.2747 0.1926 0.1926 4.5723 4.5723 4.7741 4.8336 4.9291 4.9291 5.3346 5.3346 5.3554 5.4122 9.1960 9.1960 12.9741 12.9741 13.0974 13.1030 15.8929 15.8929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1371 PWs) bands (ev): -0.7180 -0.7180 -0.6985 -0.6800 -0.3839 -0.3839 -0.3337 -0.3337 -0.2824 -0.2598 1.2446 1.2446 4.3593 4.3593 4.7996 4.8416 4.9699 4.9699 5.3454 5.3454 5.4104 5.4508 6.8417 6.8417 12.3704 12.3704 12.5010 12.5050 15.8009 15.8009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1380 PWs) bands (ev): -0.7212 -0.7212 -0.6884 -0.6884 -0.3755 -0.3755 -0.3381 -0.3381 -0.2626 -0.2626 1.9997 1.9997 4.0976 4.0976 4.8189 4.8189 4.9741 4.9741 5.3474 5.3474 5.4609 5.4609 5.8501 5.8501 12.1570 12.1570 12.2929 12.2929 15.8032 15.8032 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1372 PWs) bands (ev): -0.7121 -0.7121 -0.7045 -0.6850 -0.5530 -0.5530 -0.3779 -0.3779 -0.3216 -0.3117 -0.3117 -0.2982 4.7007 4.7007 4.7395 4.7774 4.8653 4.8653 5.3547 5.3596 5.3596 5.3906 12.1461 12.1461 13.8823 13.8823 14.0040 14.0085 16.1271 16.1271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1371 PWs) bands (ev): -0.7158 -0.7158 -0.6840 -0.6840 -0.4897 -0.4897 -0.3704 -0.3704 -0.3161 -0.3161 -0.3003 -0.3003 4.6698 4.6698 4.7876 4.7876 4.8796 4.8796 5.3414 5.3414 5.3803 5.3803 12.8204 12.8204 12.8708 12.8708 13.3383 13.3383 14.8259 14.8259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1354 PWs) bands (ev): -0.7205 -0.7111 -0.6867 -0.6750 -0.4142 -0.3822 -0.3328 -0.3263 -0.3026 -0.2799 0.1044 0.1132 4.5712 4.5751 4.8147 4.8593 4.9386 4.9442 5.3178 5.3193 5.3670 5.4003 10.2157 10.2164 11.9483 11.9485 12.6633 12.6725 15.1212 15.1265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1354 PWs) bands (ev): -0.7194 -0.7038 -0.6987 -0.6738 -0.3969 -0.3795 -0.3342 -0.3276 -0.2862 -0.2657 1.0595 1.0631 4.4346 4.4363 4.8246 4.8684 4.9870 4.9927 5.3406 5.3408 5.4046 5.4447 7.6304 7.6359 11.4672 11.4676 11.7024 11.7103 14.9384 14.9385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1366 PWs) bands (ev): -0.7181 -0.7087 -0.6921 -0.6804 -0.3811 -0.3747 -0.3382 -0.3333 -0.2694 -0.2661 2.0478 2.0495 4.2537 4.2548 4.8212 4.8296 4.9875 4.9923 5.3732 5.3773 5.4934 5.5179 5.9645 5.9913 10.9163 10.9229 11.5273 11.5297 14.9202 14.9221 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 0.0494 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1369 PWs) bands (ev): -0.7163 -0.7075 -0.6914 -0.6814 -0.3839 -0.3778 -0.3331 -0.3326 -0.2819 -0.2644 1.7752 1.7776 4.3442 4.3520 4.8008 4.8139 4.9676 4.9839 5.3450 5.3589 5.4800 5.4870 6.3800 6.3953 10.5579 10.5619 12.0982 12.1028 15.3321 15.3378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1365 PWs) bands (ev): -0.7156 -0.7017 -0.6975 -0.6772 -0.4027 -0.3842 -0.3287 -0.3233 -0.3048 -0.2736 0.7089 0.7154 4.5127 4.5247 4.7917 4.8399 4.9522 4.9594 5.3079 5.3324 5.4029 5.4394 8.4499 8.4541 10.6855 10.6869 13.0805 13.0866 16.1583 16.1738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1375 PWs) bands (ev): -0.7178 -0.7064 -0.6911 -0.6813 -0.4317 -0.3860 -0.3348 -0.3270 -0.3177 -0.2909 -0.1176 -0.0954 4.6270 4.6410 4.7680 4.8207 4.9027 4.9038 5.3224 5.3429 5.3604 5.4014 11.0900 11.0918 11.3845 11.3879 14.1230 14.1297 16.5105 16.5122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1363 PWs) bands (ev): -0.7118 -0.7118 -0.7051 -0.6783 -0.3990 -0.3990 -0.3298 -0.3298 -0.3072 -0.2747 0.1926 0.1926 4.5723 4.5723 4.7741 4.8336 4.9291 4.9291 5.3346 5.3346 5.3554 5.4122 9.1960 9.1960 12.9741 12.9741 13.0974 13.1030 15.8929 15.8929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1354 PWs) bands (ev): -0.7205 -0.7111 -0.6867 -0.6750 -0.4142 -0.3822 -0.3328 -0.3263 -0.3026 -0.2799 0.1044 0.1132 4.5712 4.5751 4.8147 4.8593 4.9386 4.9442 5.3178 5.3193 5.3670 5.4003 10.2157 10.2164 11.9483 11.9485 12.6633 12.6725 15.1212 15.1265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1355 PWs) bands (ev): -0.7252 -0.7252 -0.6708 -0.6708 -0.3874 -0.3874 -0.3300 -0.3300 -0.2715 -0.2715 0.4746 0.4746 4.4676 4.4676 4.9395 4.9395 5.0286 5.0286 5.2871 5.2871 5.3793 5.3793 10.8166 10.8166 10.9516 10.9516 10.9622 10.9622 13.7643 13.7643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1360 PWs) bands (ev): -0.7272 -0.7204 -0.6803 -0.6657 -0.3874 -0.3745 -0.3430 -0.3256 -0.2602 -0.2566 1.2775 1.2792 4.3472 4.3520 4.9708 4.9952 5.0933 5.1123 5.3201 5.3346 5.3961 5.4252 8.6085 8.6145 10.0557 10.0620 10.3662 10.3663 13.8993 13.9014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1359 PWs) bands (ev): -0.7194 -0.7060 -0.6931 -0.6657 -0.3777 -0.3776 -0.3492 -0.3241 -0.2640 -0.2541 2.2653 2.2659 4.2865 4.3028 4.9445 4.9792 5.0979 5.1071 5.3810 5.4053 5.5711 5.5937 6.5647 6.5916 8.9997 9.0073 10.3539 10.3569 13.9309 13.9316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1360 PWs) bands (ev): -0.7126 -0.6984 -0.6883 -0.6731 -0.3804 -0.3757 -0.3437 -0.3210 -0.2875 -0.2592 2.4698 2.4714 4.4821 4.4979 4.8218 4.8493 5.0145 5.0708 5.3361 5.3849 5.5501 5.5756 6.2825 6.3267 8.3348 8.3401 10.9420 10.9471 14.2875 14.2904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1360 PWs) bands (ev): -0.7117 -0.6935 -0.6878 -0.6796 -0.3902 -0.3832 -0.3269 -0.3150 -0.3099 -0.2709 1.5990 1.6022 4.5324 4.5580 4.7436 4.7546 4.9675 5.0194 5.2988 5.3458 5.4904 5.4951 7.9012 7.9294 8.3579 8.3685 11.9851 11.9912 15.0406 15.0469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1365 PWs) bands (ev): -0.7156 -0.7017 -0.6975 -0.6772 -0.4027 -0.3842 -0.3287 -0.3233 -0.3048 -0.2736 0.7089 0.7154 4.5127 4.5247 4.7917 4.8399 4.9522 4.9594 5.3079 5.3324 5.4029 5.4394 8.4499 8.4541 10.6855 10.6869 13.0805 13.0866 16.1583 16.1738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1371 PWs) bands (ev): -0.7180 -0.7180 -0.6985 -0.6800 -0.3839 -0.3839 -0.3337 -0.3337 -0.2824 -0.2598 1.2446 1.2446 4.3593 4.3593 4.7996 4.8416 4.9699 4.9699 5.3454 5.3454 5.4104 5.4508 6.8417 6.8417 12.3704 12.3704 12.5010 12.5050 15.8009 15.8009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1354 PWs) bands (ev): -0.7194 -0.7038 -0.6987 -0.6738 -0.3969 -0.3795 -0.3342 -0.3276 -0.2862 -0.2657 1.0595 1.0631 4.4346 4.4363 4.8246 4.8684 4.9870 4.9927 5.3406 5.3408 5.4046 5.4447 7.6304 7.6359 11.4672 11.4676 11.7024 11.7103 14.9384 14.9385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1360 PWs) bands (ev): -0.7272 -0.7204 -0.6803 -0.6657 -0.3874 -0.3745 -0.3430 -0.3256 -0.2602 -0.2566 1.2775 1.2792 4.3472 4.3520 4.9708 4.9952 5.0933 5.1123 5.3201 5.3346 5.3961 5.4252 8.6085 8.6145 10.0557 10.0620 10.3662 10.3663 13.8993 13.9014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1359 PWs) bands (ev): -0.7331 -0.7331 -0.6747 -0.6747 -0.3673 -0.3673 -0.3394 -0.3394 -0.2359 -0.2359 1.8895 1.8895 4.1767 4.1767 5.1455 5.1455 5.2323 5.2323 5.3438 5.3438 5.3999 5.3999 8.0900 8.0900 9.6005 9.6005 9.6170 9.6170 13.2371 13.2371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1359 PWs) bands (ev): -0.7289 -0.7242 -0.6901 -0.6693 -0.3682 -0.3605 -0.3528 -0.3328 -0.2382 -0.2284 2.6976 2.7007 4.0306 4.0436 5.1387 5.2070 5.2434 5.2763 5.3765 5.4368 5.6177 5.6313 6.8879 6.9019 8.3631 8.3699 9.4449 9.4472 13.3852 13.3862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1360 PWs) bands (ev): -0.7184 -0.7070 -0.6949 -0.6634 -0.3796 -0.3629 -0.3551 -0.3252 -0.2643 -0.2393 2.9544 2.9609 4.2161 4.2477 5.0820 5.1715 5.1914 5.2617 5.3575 5.4500 5.8450 5.8704 6.3027 6.3610 7.2127 7.2166 9.9411 9.9457 13.6536 13.6547 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 0.9971 0.9813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1360 PWs) bands (ev): -0.7126 -0.6984 -0.6883 -0.6731 -0.3804 -0.3757 -0.3437 -0.3210 -0.2875 -0.2592 2.4698 2.4714 4.4821 4.4979 4.8218 4.8493 5.0145 5.0708 5.3361 5.3849 5.5501 5.5756 6.2825 6.3267 8.3348 8.3401 10.9420 10.9471 14.2875 14.2904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1369 PWs) bands (ev): -0.7163 -0.7075 -0.6914 -0.6814 -0.3839 -0.3778 -0.3331 -0.3326 -0.2819 -0.2644 1.7752 1.7776 4.3442 4.3520 4.8008 4.8139 4.9676 4.9839 5.3450 5.3589 5.4800 5.4870 6.3800 6.3953 10.5579 10.5619 12.0982 12.1028 15.3321 15.3378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1380 PWs) bands (ev): -0.7212 -0.7212 -0.6884 -0.6884 -0.3755 -0.3755 -0.3381 -0.3381 -0.2626 -0.2626 1.9997 1.9997 4.0976 4.0976 4.8189 4.8189 4.9741 4.9741 5.3474 5.3474 5.4609 5.4609 5.8501 5.8501 12.1570 12.1570 12.2929 12.2929 15.8032 15.8032 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1366 PWs) bands (ev): -0.7181 -0.7087 -0.6921 -0.6804 -0.3811 -0.3747 -0.3382 -0.3333 -0.2694 -0.2661 2.0478 2.0495 4.2537 4.2548 4.8212 4.8296 4.9875 4.9923 5.3732 5.3773 5.4934 5.5179 5.9645 5.9913 10.9163 10.9229 11.5273 11.5297 14.9202 14.9221 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 0.0494 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1359 PWs) bands (ev): -0.7194 -0.7060 -0.6931 -0.6657 -0.3777 -0.3776 -0.3492 -0.3241 -0.2640 -0.2541 2.2653 2.2659 4.2865 4.3028 4.9445 4.9792 5.0979 5.1071 5.3810 5.4053 5.5711 5.5937 6.5647 6.5916 8.9997 9.0073 10.3539 10.3569 13.9309 13.9316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1359 PWs) bands (ev): -0.7289 -0.7242 -0.6901 -0.6693 -0.3682 -0.3605 -0.3528 -0.3328 -0.2382 -0.2284 2.6976 2.7007 4.0306 4.0436 5.1387 5.2070 5.2434 5.2763 5.3765 5.4368 5.6177 5.6313 6.8879 6.9019 8.3631 8.3699 9.4449 9.4472 13.3852 13.3862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1362 PWs) bands (ev): -0.7325 -0.7325 -0.6847 -0.6847 -0.3521 -0.3521 -0.3487 -0.3487 -0.2206 -0.2206 3.0664 3.0664 3.7703 3.7703 5.2943 5.2943 5.3155 5.3155 5.4496 5.4496 5.6687 5.6687 6.3632 6.3632 9.0887 9.0887 9.1082 9.1082 13.1355 13.1355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1354 PWs) bands (ev): -0.7205 -0.7111 -0.6867 -0.6750 -0.4142 -0.3822 -0.3328 -0.3263 -0.3026 -0.2799 0.1044 0.1132 4.5712 4.5751 4.8147 4.8593 4.9386 4.9442 5.3178 5.3193 5.3670 5.4003 10.2157 10.2164 11.9483 11.9485 12.6633 12.6725 15.1212 15.1265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1375 PWs) bands (ev): -0.7178 -0.7064 -0.6911 -0.6813 -0.4317 -0.3860 -0.3348 -0.3270 -0.3177 -0.2909 -0.1176 -0.0954 4.6270 4.6410 4.7680 4.8207 4.9027 4.9038 5.3224 5.3429 5.3604 5.4014 11.0900 11.0918 11.3845 11.3879 14.1230 14.1297 16.5106 16.5123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1359 PWs) bands (ev): -0.7198 -0.7097 -0.6839 -0.6715 -0.4032 -0.3794 -0.3371 -0.3183 -0.2908 -0.2714 0.7798 0.7852 4.4780 4.4839 4.8495 4.8922 4.9909 5.0241 5.2926 5.3239 5.3998 5.4321 9.3291 9.3388 9.7613 9.7683 11.9382 11.9480 15.5461 15.5578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1366 PWs) bands (ev): -0.7146 -0.7006 -0.6923 -0.6718 -0.3911 -0.3789 -0.3427 -0.3148 -0.2807 -0.2674 1.7784 1.7803 4.4171 4.4286 4.8082 4.8392 5.0458 5.0776 5.3233 5.3522 5.4891 5.5145 7.1606 7.1770 9.3077 9.3129 10.8989 10.9075 15.5128 15.5254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1374 PWs) bands (ev): -0.7120 -0.7014 -0.6894 -0.6753 -0.3843 -0.3769 -0.3449 -0.3173 -0.2729 -0.2688 2.4408 2.4421 4.4076 4.4234 4.7555 4.8116 5.0787 5.1012 5.3469 5.3682 5.6322 5.7183 5.8573 5.9504 9.3117 9.3195 10.3969 10.4046 15.4385 15.4534 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 0.9928 0.1282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1354 PWs) bands (ev): -0.7194 -0.7038 -0.6987 -0.6738 -0.3969 -0.3795 -0.3342 -0.3276 -0.2862 -0.2657 1.0595 1.0631 4.4346 4.4363 4.8246 4.8684 4.9870 4.9927 5.3406 5.3408 5.4046 5.4447 7.6304 7.6359 11.4672 11.4676 11.7024 11.7103 14.9384 14.9385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1365 PWs) bands (ev): -0.7156 -0.7017 -0.6975 -0.6772 -0.4027 -0.3842 -0.3287 -0.3233 -0.3048 -0.2736 0.7089 0.7154 4.5127 4.5247 4.7917 4.8399 4.9522 4.9594 5.3079 5.3324 5.4029 5.4394 8.4499 8.4541 10.6855 10.6869 13.0805 13.0866 16.1583 16.1738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1359 PWs) bands (ev): -0.7198 -0.7097 -0.6839 -0.6715 -0.4032 -0.3794 -0.3371 -0.3183 -0.2908 -0.2714 0.7798 0.7852 4.4780 4.4839 4.8495 4.8922 4.9909 5.0241 5.2926 5.3239 5.3998 5.4321 9.3291 9.3388 9.7613 9.7683 11.9382 11.9480 15.5461 15.5578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1360 PWs) bands (ev): -0.7272 -0.7204 -0.6803 -0.6657 -0.3874 -0.3745 -0.3430 -0.3256 -0.2602 -0.2566 1.2775 1.2792 4.3472 4.3520 4.9708 4.9952 5.0933 5.1123 5.3201 5.3346 5.3961 5.4252 8.6085 8.6145 10.0557 10.0620 10.3662 10.3663 13.8993 13.9014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1353 PWs) bands (ev): -0.7229 -0.7166 -0.6871 -0.6649 -0.3840 -0.3687 -0.3554 -0.3164 -0.2525 -0.2495 2.1137 2.1148 4.2508 4.2641 4.9672 5.0020 5.2102 5.2508 5.3050 5.3555 5.5079 5.5364 7.7348 7.7557 8.6585 8.6781 9.4152 9.4240 14.8077 14.8217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1365 PWs) bands (ev): -0.7133 -0.7034 -0.6950 -0.6642 -0.3905 -0.3758 -0.3514 -0.3029 -0.2670 -0.2527 2.8240 2.8302 4.3262 4.3603 4.9053 4.9869 5.1911 5.2667 5.3567 5.4136 5.7936 5.8121 6.4256 6.4775 7.8182 7.8340 9.1215 9.1277 15.0862 15.0956 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 0.9999 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1357 PWs) bands (ev): -0.7082 -0.7008 -0.6893 -0.6691 -0.3923 -0.3779 -0.3477 -0.2934 -0.2876 -0.2631 2.5999 2.6039 4.5216 4.5762 4.7115 4.7948 5.1767 5.2209 5.3082 5.3561 5.5867 5.6149 6.9336 6.9960 7.4923 7.5210 9.7913 9.7993 15.5697 15.5828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1366 PWs) bands (ev): -0.7146 -0.7006 -0.6923 -0.6718 -0.3911 -0.3789 -0.3427 -0.3148 -0.2807 -0.2674 1.7784 1.7803 4.4171 4.4286 4.8082 4.8392 5.0458 5.0776 5.3233 5.3522 5.4891 5.5145 7.1606 7.1770 9.3077 9.3129 10.8989 10.9075 15.5128 15.5254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1366 PWs) bands (ev): -0.7181 -0.7087 -0.6921 -0.6804 -0.3811 -0.3747 -0.3382 -0.3333 -0.2694 -0.2661 2.0478 2.0495 4.2537 4.2548 4.8212 4.8296 4.9875 4.9923 5.3732 5.3773 5.4934 5.5179 5.9645 5.9913 10.9163 10.9229 11.5273 11.5297 14.9202 14.9221 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 0.0494 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1369 PWs) bands (ev): -0.7163 -0.7075 -0.6914 -0.6814 -0.3839 -0.3778 -0.3331 -0.3326 -0.2819 -0.2644 1.7752 1.7776 4.3442 4.3520 4.8008 4.8139 4.9676 4.9839 5.3450 5.3589 5.4800 5.4870 6.3800 6.3953 10.5579 10.5619 12.0982 12.1028 15.3321 15.3378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1366 PWs) bands (ev): -0.7146 -0.7006 -0.6923 -0.6718 -0.3911 -0.3789 -0.3427 -0.3148 -0.2807 -0.2674 1.7784 1.7803 4.4171 4.4286 4.8082 4.8392 5.0458 5.0776 5.3233 5.3522 5.4891 5.5145 7.1606 7.1770 9.3077 9.3129 10.8989 10.9075 15.5128 15.5254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1353 PWs) bands (ev): -0.7229 -0.7166 -0.6871 -0.6649 -0.3840 -0.3687 -0.3554 -0.3164 -0.2525 -0.2495 2.1137 2.1148 4.2508 4.2641 4.9672 5.0020 5.2102 5.2508 5.3050 5.3555 5.5079 5.5364 7.7348 7.7557 8.6585 8.6781 9.4152 9.4240 14.8077 14.8217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1359 PWs) bands (ev): -0.7289 -0.7242 -0.6901 -0.6693 -0.3682 -0.3605 -0.3528 -0.3328 -0.2382 -0.2284 2.6976 2.7007 4.0306 4.0436 5.1387 5.2070 5.2434 5.2763 5.3765 5.4368 5.6177 5.6313 6.8879 6.9019 8.3631 8.3699 9.4449 9.4472 13.3852 13.3862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1362 PWs) bands (ev): -0.7233 -0.7167 -0.6952 -0.6665 -0.3770 -0.3690 -0.3525 -0.3184 -0.2444 -0.2316 3.0616 3.0690 4.0183 4.0392 5.1145 5.2241 5.2361 5.2379 5.4025 5.4782 5.9997 6.0520 6.2495 6.2579 8.2720 8.2987 8.4691 8.4789 14.5707 14.5860 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 0.0039 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1365 PWs) bands (ev): -0.7133 -0.7034 -0.6950 -0.6642 -0.3905 -0.3758 -0.3514 -0.3029 -0.2670 -0.2527 2.8240 2.8302 4.3262 4.3603 4.9053 4.9869 5.1911 5.2667 5.3567 5.4136 5.7936 5.8121 6.4256 6.4775 7.8182 7.8340 9.1215 9.1277 15.0862 15.0956 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 0.9999 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1374 PWs) bands (ev): -0.7120 -0.7014 -0.6894 -0.6753 -0.3843 -0.3769 -0.3449 -0.3173 -0.2729 -0.2688 2.4408 2.4421 4.4076 4.4234 4.7555 4.8116 5.0787 5.1012 5.3469 5.3682 5.6322 5.7183 5.8573 5.9504 9.3117 9.3195 10.3969 10.4046 15.4385 15.4534 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 0.9928 0.1282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1359 PWs) bands (ev): -0.7194 -0.7060 -0.6931 -0.6657 -0.3777 -0.3776 -0.3492 -0.3241 -0.2640 -0.2541 2.2653 2.2659 4.2865 4.3028 4.9445 4.9792 5.0979 5.1071 5.3810 5.4053 5.5711 5.5937 6.5647 6.5916 8.9997 9.0073 10.3539 10.3569 13.9309 13.9316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1366 PWs) bands (ev): -0.7146 -0.7006 -0.6923 -0.6718 -0.3911 -0.3789 -0.3427 -0.3148 -0.2807 -0.2674 1.7784 1.7803 4.4171 4.4286 4.8082 4.8392 5.0458 5.0776 5.3233 5.3522 5.4891 5.5145 7.1606 7.1770 9.3077 9.3129 10.8989 10.9075 15.5128 15.5254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1360 PWs) bands (ev): -0.7117 -0.6935 -0.6878 -0.6796 -0.3902 -0.3832 -0.3269 -0.3150 -0.3099 -0.2709 1.5990 1.6022 4.5324 4.5580 4.7436 4.7546 4.9675 5.0194 5.2988 5.3458 5.4904 5.4951 7.9012 7.9294 8.3579 8.3685 11.9851 11.9912 15.0406 15.0469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1365 PWs) bands (ev): -0.7133 -0.7034 -0.6950 -0.6642 -0.3905 -0.3758 -0.3514 -0.3029 -0.2670 -0.2527 2.8240 2.8302 4.3262 4.3603 4.9053 4.9869 5.1911 5.2667 5.3567 5.4136 5.7936 5.8121 6.4256 6.4775 7.8182 7.8340 9.1215 9.1277 15.0862 15.0956 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 0.9999 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1348 PWs) bands (ev): -0.7070 -0.7015 -0.6964 -0.6631 -0.4004 -0.3847 -0.3448 -0.2742 -0.2697 -0.2687 3.0594 3.0697 4.4448 4.5062 4.8800 4.9219 5.1473 5.1710 5.4173 5.4960 6.0898 6.1021 6.5326 6.5739 7.4034 7.4397 8.0326 8.0421 16.9738 16.9866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1360 PWs) bands (ev): -0.7126 -0.6984 -0.6883 -0.6731 -0.3804 -0.3757 -0.3437 -0.3210 -0.2875 -0.2592 2.4698 2.4714 4.4821 4.4979 4.8218 4.8493 5.0145 5.0708 5.3361 5.3849 5.5501 5.5756 6.2825 6.3267 8.3348 8.3401 10.9420 10.9471 14.2875 14.2904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1374 PWs) bands (ev): -0.7120 -0.7014 -0.6894 -0.6753 -0.3843 -0.3769 -0.3449 -0.3173 -0.2729 -0.2688 2.4408 2.4421 4.4076 4.4234 4.7555 4.8116 5.0787 5.1012 5.3469 5.3682 5.6322 5.7183 5.8573 5.9504 9.3117 9.3195 10.3969 10.4046 15.4385 15.4534 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 0.9928 0.1282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1357 PWs) bands (ev): -0.7082 -0.7008 -0.6893 -0.6691 -0.3923 -0.3779 -0.3477 -0.2934 -0.2876 -0.2631 2.5999 2.6039 4.5216 4.5762 4.7114 4.7948 5.1767 5.2209 5.3082 5.3561 5.5867 5.6149 6.9336 6.9960 7.4923 7.5210 9.7913 9.7993 15.5697 15.5828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1365 PWs) bands (ev): -0.7133 -0.7034 -0.6950 -0.6642 -0.3905 -0.3758 -0.3514 -0.3029 -0.2670 -0.2527 2.8240 2.8302 4.3262 4.3603 4.9053 4.9869 5.1911 5.2667 5.3567 5.4136 5.7936 5.8121 6.4256 6.4775 7.8182 7.8340 9.1215 9.1277 15.0862 15.0956 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 0.9999 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1360 PWs) bands (ev): -0.7184 -0.7070 -0.6949 -0.6634 -0.3796 -0.3629 -0.3551 -0.3252 -0.2643 -0.2393 2.9544 2.9609 4.2161 4.2477 5.0820 5.1715 5.1914 5.2617 5.3575 5.4500 5.8450 5.8704 6.3027 6.3610 7.2127 7.2166 9.9411 9.9457 13.6536 13.6547 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 0.9971 0.9813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9243 ev ! total energy = -248.76037291 Ry Harris-Foulkes estimate = -248.76037292 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.54564630 Ry hartree contribution = 86.85548475 Ry xc contribution = -88.84214969 Ry ewald contribution = -128.22802651 Ry smearing contrib. (-TS) = -0.00003517 Ry convergence has been achieved in 11 iterations Writing output data file ZnNi.save init_run : 6.29s CPU 22.40s WALL ( 1 calls) electrons : 44.60s CPU 47.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.69s CPU 2.70s WALL ( 1 calls) potinit : 0.68s CPU 2.33s WALL ( 1 calls) Called by electrons: c_bands : 36.07s CPU 36.77s WALL ( 11 calls) sum_band : 6.25s CPU 7.02s WALL ( 11 calls) v_of_rho : 0.36s CPU 1.26s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.35s CPU 0.67s WALL ( 12 calls) newd : 1.37s CPU 1.74s WALL ( 12 calls) mix_rho : 0.62s CPU 1.58s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.13s WALL ( 1495 calls) cegterg : 34.13s CPU 34.58s WALL ( 715 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.85s WALL ( 715 calls) addusdens : 0.36s CPU 0.37s WALL ( 11 calls) Called by *egterg: h_psi : 20.06s CPU 21.34s WALL ( 2336 calls) s_psi : 2.02s CPU 2.22s WALL ( 2336 calls) g_psi : 0.03s CPU 0.03s WALL ( 1556 calls) cdiaghg : 6.24s CPU 7.13s WALL ( 2271 calls) cegterg:over : 2.51s CPU 2.06s WALL ( 1556 calls) cegterg:upda : 0.18s CPU 0.21s WALL ( 1556 calls) cegterg:last : 0.12s CPU 0.12s WALL ( 715 calls) Called by h_psi: h_psi:vloc : 16.31s CPU 17.12s WALL ( 2336 calls) h_psi:vnl : 3.73s CPU 4.19s WALL ( 2336 calls) add_vuspsi : 0.84s CPU 1.46s WALL ( 2336 calls) General routines calbec : 4.05s CPU 3.68s WALL ( 3051 calls) fft : 0.81s CPU 1.78s WALL ( 356 calls) ffts : 0.12s CPU 0.16s WALL ( 92 calls) fftw : 19.01s CPU 19.54s WALL ( 246412 calls) interpolate : 0.22s CPU 0.43s WALL ( 92 calls) Parallel routines fft_scatter : 16.66s CPU 16.92s WALL ( 246860 calls) PWSCF : 0m57.79s CPU 1m46.92s WALL This run was terminated on: 20:21:18 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=