Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 35 10 1423 815 129 Max 51 36 11 1426 829 133 Sum 1813 1261 367 51253 29627 4693 bravais-lattice index = 14 lattice parameter (alat) = 9.7813 a.u. unit-cell volume = 661.7131 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.781263 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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: /users/gautes/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 Hf 12.00 178.49000 Hf( 1.00) Zn 12.00 65.40900 Zn( 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.2886751 ) ( 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 =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 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 =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.2886751 ) ( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 51253 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 29627 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 216, 86) NL pseudopotentials 0.34 Mb ( 108, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1425) G-vector shells 0.00 Mb ( 397) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 216, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 71.98270, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 36.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 5.1 total cpu time spent up to now is 19.5 secs total energy = -843.66479598 Ry Harris-Foulkes estimate = -843.74173960 Ry estimated scf accuracy < 0.11836968 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 4.4 total cpu time spent up to now is 28.1 secs total energy = -843.66547682 Ry Harris-Foulkes estimate = -843.75270186 Ry estimated scf accuracy < 0.18618063 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 4.0 total cpu time spent up to now is 35.7 secs total energy = -843.70683473 Ry Harris-Foulkes estimate = -843.71400654 Ry estimated scf accuracy < 0.01628268 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 2.4 total cpu time spent up to now is 42.6 secs total energy = -843.71033614 Ry Harris-Foulkes estimate = -843.71122223 Ry estimated scf accuracy < 0.00196782 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-06, avg # of iterations = 4.5 total cpu time spent up to now is 51.3 secs total energy = -843.71081542 Ry Harris-Foulkes estimate = -843.71081411 Ry estimated scf accuracy < 0.00001489 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 3.8 total cpu time spent up to now is 58.9 secs total energy = -843.71081997 Ry Harris-Foulkes estimate = -843.71082024 Ry estimated scf accuracy < 0.00000112 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 3.7 total cpu time spent up to now is 65.6 secs total energy = -843.71082025 Ry Harris-Foulkes estimate = -843.71082026 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-11, avg # of iterations = 3.3 total cpu time spent up to now is 73.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -48.3898 -48.3898 -48.3494 -48.3494 -22.7481 -22.7481 -22.6165 -22.6165 -15.0900 -15.0900 -15.0900 -15.0900 -14.8256 -14.8256 -14.8256 -14.8256 3.6891 3.6891 5.3017 5.3017 5.5240 5.5240 5.5442 5.5442 5.5442 5.5442 5.8217 5.8217 5.8217 5.8217 5.9791 5.9791 5.9793 5.9793 6.1458 6.1458 6.5870 6.5870 6.5872 6.5872 6.6160 6.6160 6.6161 6.6161 6.6394 6.6394 6.7408 6.7408 6.7784 6.7784 6.7786 6.7786 7.0826 7.0826 7.1474 7.1474 7.1475 7.1475 11.2726 11.2726 11.4451 11.4451 11.5138 11.5138 11.5138 11.5138 11.7151 11.7151 11.7151 11.7151 12.2331 12.2331 12.3266 12.3266 12.3266 12.3266 15.7010 15.7010 17.1165 17.1165 17.1327 17.1327 17.1327 17.1327 17.6463 17.6463 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 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 0.2041 ( 3716 PWs) bands (ev): -48.3878 -48.3878 -48.3514 -48.3514 -22.7419 -22.7419 -22.6233 -22.6233 -15.0980 -15.0980 -15.0735 -15.0735 -14.8433 -14.8433 -14.8175 -14.8175 3.9310 3.9310 5.3909 5.3909 5.5569 5.5569 5.5846 5.5846 5.5901 5.5901 5.8442 5.8442 5.8498 5.8498 5.9696 5.9696 6.0006 6.0006 6.1635 6.1635 6.5457 6.5457 6.5545 6.5545 6.5841 6.5841 6.6110 6.6110 6.6225 6.6225 6.7015 6.7015 6.7528 6.7528 6.7674 6.7674 6.9933 6.9933 7.0424 7.0424 7.1304 7.1304 9.8911 9.8911 11.1796 11.1796 11.2595 11.2595 11.2843 11.2843 11.7085 11.7085 11.8830 11.8830 12.6682 12.6682 12.7360 12.7360 13.4873 13.4873 16.3409 16.3409 17.1327 17.1327 17.2117 17.2117 17.2467 17.2467 17.4922 17.4922 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 0.0001 0.0001 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 0.4082 ( 3723 PWs) bands (ev): -48.3829 -48.3829 -48.3562 -48.3562 -22.7268 -22.7268 -22.6397 -22.6397 -15.1128 -15.1128 -15.0305 -15.0305 -14.8890 -14.8890 -14.8025 -14.8025 4.5256 4.5256 5.6091 5.6091 5.6761 5.6761 5.6808 5.6808 5.6975 5.6975 5.9175 5.9175 5.9351 5.9351 5.9775 5.9775 6.0743 6.0743 6.2204 6.2204 6.3862 6.3862 6.4471 6.4471 6.5322 6.5322 6.5703 6.5703 6.6068 6.6068 6.6236 6.6236 6.6878 6.6878 6.7253 6.7253 6.7818 6.7818 6.8469 6.8469 7.1232 7.1232 8.0815 8.0815 10.9496 10.9496 10.9790 10.9790 11.0655 11.0655 12.1680 12.1680 12.3524 12.3524 13.0818 13.0818 13.1983 13.1983 13.7353 13.7353 16.6967 16.6967 16.8646 16.8646 16.9483 16.9483 17.4999 17.4999 17.8191 17.8191 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 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 0.0000-0.6124 ( 3708 PWs) bands (ev): -48.3796 -48.3796 -48.3595 -48.3595 -22.7163 -22.7163 -22.6506 -22.6506 -15.1195 -15.1195 -14.9920 -14.9920 -14.9286 -14.9286 -14.7955 -14.7955 4.8811 4.8811 5.6864 5.6864 5.7190 5.7190 5.7498 5.7498 5.8728 5.8728 6.0081 6.0081 6.0175 6.0175 6.1406 6.1406 6.1936 6.1936 6.3350 6.3350 6.4121 6.4121 6.4277 6.4277 6.4978 6.4978 6.5099 6.5099 6.5100 6.5100 6.5933 6.5933 6.6078 6.6078 6.6168 6.6168 6.7291 6.7291 6.7758 6.7758 6.8076 6.8076 7.1231 7.1231 10.8580 10.8580 10.8873 10.8873 11.1700 11.1700 12.4529 12.4529 12.6240 12.6240 13.2088 13.2088 13.2170 13.2170 13.3709 13.3709 16.2404 16.2404 16.4559 16.4559 17.0657 17.0657 17.8246 17.8246 17.9734 17.9734 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 0.2879 0.2879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3716 PWs) bands (ev): -48.3878 -48.3878 -48.3514 -48.3514 -22.7419 -22.7419 -22.6233 -22.6233 -15.0980 -15.0980 -15.0735 -15.0735 -14.8433 -14.8433 -14.8175 -14.8175 3.9310 3.9310 5.3908 5.3908 5.5568 5.5568 5.5847 5.5847 5.5901 5.5901 5.8443 5.8443 5.8498 5.8498 5.9695 5.9695 6.0007 6.0007 6.1635 6.1635 6.5459 6.5459 6.5547 6.5547 6.5840 6.5840 6.6109 6.6109 6.6224 6.6224 6.7016 6.7016 6.7527 6.7527 6.7673 6.7673 6.9934 6.9934 7.0424 7.0424 7.1303 7.1303 9.8912 9.8912 11.1796 11.1796 11.2595 11.2595 11.2843 11.2843 11.7085 11.7085 11.8830 11.8830 12.6682 12.6682 12.7360 12.7360 13.4873 13.4873 16.3409 16.3409 17.1327 17.1327 17.2116 17.2116 17.2467 17.2467 17.4922 17.4922 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3703 PWs) bands (ev): -48.3871 -48.3871 -48.3521 -48.3521 -22.7396 -22.7396 -22.6256 -22.6256 -15.0853 -15.0853 -15.0848 -15.0848 -14.8318 -14.8318 -14.8304 -14.8304 4.0100 4.0100 5.4240 5.4240 5.5528 5.5528 5.6039 5.6039 5.6160 5.6160 5.8337 5.8337 5.8737 5.8737 5.9630 5.9630 6.0115 6.0115 6.1710 6.1710 6.5325 6.5325 6.5509 6.5509 6.5627 6.5627 6.6030 6.6030 6.6211 6.6211 6.7044 6.7044 6.7437 6.7437 6.7556 6.7556 6.9881 6.9881 7.0527 7.0527 7.0546 7.0546 9.7778 9.7778 10.8780 10.8780 11.2226 11.2226 11.2909 11.2909 11.6827 11.6827 11.8755 11.8755 12.8333 12.8333 12.8393 12.8393 13.5940 13.5940 16.6411 16.6411 16.9617 16.9617 17.1775 17.1775 17.3773 17.3773 17.4963 17.4963 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 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 0.1925 0.3402 ( 3715 PWs) bands (ev): -48.3829 -48.3829 -48.3562 -48.3562 -22.7267 -22.7267 -22.6396 -22.6396 -15.1038 -15.1038 -15.0476 -15.0476 -14.8708 -14.8708 -14.8124 -14.8124 4.4908 4.4908 5.5928 5.5928 5.6391 5.6391 5.6954 5.6954 5.7117 5.7117 5.8706 5.8706 5.9278 5.9278 5.9726 5.9726 6.0688 6.0688 6.2234 6.2234 6.3955 6.3955 6.4660 6.4660 6.5333 6.5333 6.5764 6.5764 6.6020 6.6020 6.6450 6.6450 6.6932 6.6932 6.7371 6.7371 6.8001 6.8001 6.8828 6.8828 7.0378 7.0378 8.6332 8.6332 9.9573 9.9573 10.9976 10.9976 11.3724 11.3724 12.2122 12.2122 12.3884 12.3884 13.0728 13.0728 13.1952 13.1952 14.0084 14.0084 16.3350 16.3350 16.6332 16.6332 16.8705 16.8705 17.4485 17.4485 17.5848 17.5848 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 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 0.1925-0.6804 ( 3704 PWs) bands (ev): -48.3783 -48.3783 -48.3608 -48.3608 -22.7119 -22.7119 -22.6551 -22.6551 -15.1177 -15.1177 -14.9940 -14.9940 -14.9257 -14.9257 -14.7985 -14.7985 4.9669 4.9669 5.6955 5.6955 5.7361 5.7361 5.7857 5.7857 5.8941 5.8941 5.9553 5.9553 5.9999 5.9999 6.0864 6.0864 6.1963 6.1963 6.2289 6.2289 6.3609 6.3609 6.4151 6.4151 6.4788 6.4788 6.4878 6.4878 6.5492 6.5492 6.5874 6.5874 6.6215 6.6215 6.6478 6.6478 6.7347 6.7347 6.7834 6.7834 7.0394 7.0394 7.3263 7.3263 9.5606 9.5606 10.8477 10.8477 11.5899 11.5899 12.7917 12.7917 12.8635 12.8635 13.0217 13.0217 13.3235 13.3235 13.8873 13.8873 15.7571 15.7571 15.9947 15.9947 17.2293 17.2293 17.4346 17.4346 17.7355 17.7355 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 0.9294 0.9294 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 0.1925-0.4763 ( 3724 PWs) bands (ev): -48.3797 -48.3797 -48.3595 -48.3595 -22.7164 -22.7164 -22.6507 -22.6507 -15.1175 -15.1175 -15.0029 -15.0029 -14.9167 -14.9167 -14.7988 -14.7988 4.8485 4.8485 5.6610 5.6610 5.7295 5.7295 5.7714 5.7714 5.8560 5.8560 5.9444 5.9444 5.9768 5.9768 6.0301 6.0301 6.1162 6.1162 6.2234 6.2234 6.3329 6.3329 6.4069 6.4069 6.4694 6.4694 6.5094 6.5094 6.5843 6.5843 6.6076 6.6076 6.6325 6.6325 6.6875 6.6875 6.7474 6.7474 6.8226 6.8226 7.0433 7.0433 7.7399 7.7399 9.4626 9.4626 10.8447 10.8447 11.9823 11.9823 12.5084 12.5084 12.5671 12.5671 13.1936 13.1936 13.3083 13.3083 14.0188 14.0188 15.4812 15.4812 16.6634 16.6634 16.8141 16.8141 17.4715 17.4715 17.6062 17.6062 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 0.9758 0.9758 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 0.1925-0.2722 ( 3719 PWs) bands (ev): -48.3847 -48.3847 -48.3544 -48.3544 -22.7324 -22.7324 -22.6336 -22.6336 -15.1059 -15.1059 -15.0508 -15.0508 -14.8672 -14.8672 -14.8100 -14.8100 4.2954 4.2954 5.5433 5.5433 5.5904 5.5904 5.6529 5.6529 5.6651 5.6651 5.8647 5.8647 5.8973 5.8973 5.9599 5.9599 6.0445 6.0445 6.2038 6.2038 6.4460 6.4460 6.4946 6.4946 6.5605 6.5605 6.5880 6.5880 6.6109 6.6109 6.6651 6.6651 6.7129 6.7129 6.7423 6.7423 6.8273 6.8273 6.9788 6.9788 7.0685 7.0685 9.1143 9.1143 9.8799 9.8799 11.0062 11.0062 11.9758 11.9758 12.0565 12.0565 12.1821 12.1821 12.8849 12.8849 13.0455 13.0455 13.9370 13.9370 16.2140 16.2140 16.6912 16.6912 17.0947 17.0947 17.4164 17.4164 17.6623 17.6623 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 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 0.3849-0.1361 ( 3723 PWs) bands (ev): -48.3829 -48.3829 -48.3562 -48.3562 -22.7268 -22.7268 -22.6397 -22.6397 -15.1128 -15.1128 -15.0305 -15.0305 -14.8890 -14.8890 -14.8025 -14.8025 4.5256 4.5256 5.6090 5.6090 5.6760 5.6760 5.6807 5.6807 5.6975 5.6975 5.9176 5.9176 5.9351 5.9351 5.9774 5.9774 6.0745 6.0745 6.2204 6.2204 6.3864 6.3864 6.4473 6.4473 6.5324 6.5324 6.5704 6.5704 6.6066 6.6066 6.6235 6.6235 6.6878 6.6878 6.7253 6.7253 6.7818 6.7818 6.8468 6.8468 7.1230 7.1230 8.0815 8.0815 10.9496 10.9496 10.9790 10.9790 11.0655 11.0655 12.1680 12.1680 12.3524 12.3524 13.0818 13.0818 13.1983 13.1983 13.7353 13.7353 16.6967 16.6967 16.8646 16.8646 16.9483 16.9483 17.5000 17.5000 17.8191 17.8191 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 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 0.3849 0.0680 ( 3715 PWs) bands (ev): -48.3829 -48.3829 -48.3562 -48.3562 -22.7267 -22.7267 -22.6396 -22.6396 -15.1038 -15.1038 -15.0476 -15.0476 -14.8708 -14.8708 -14.8124 -14.8124 4.4907 4.4907 5.5928 5.5928 5.6391 5.6391 5.6953 5.6953 5.7117 5.7117 5.8706 5.8706 5.9278 5.9278 5.9726 5.9726 6.0690 6.0690 6.2234 6.2234 6.3957 6.3957 6.4662 6.4662 6.5333 6.5333 6.5763 6.5763 6.6019 6.6019 6.6449 6.6449 6.6931 6.6931 6.7371 6.7371 6.8001 6.8001 6.8828 6.8828 7.0376 7.0376 8.6332 8.6332 9.9573 9.9573 10.9976 10.9976 11.3724 11.3724 12.2122 12.2122 12.3883 12.3883 13.0728 13.0728 13.1952 13.1952 14.0084 14.0084 16.3350 16.3350 16.6332 16.6332 16.8705 16.8705 17.4485 17.4485 17.5848 17.5848 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 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 0.3849 0.2722 ( 3711 PWs) bands (ev): -48.3797 -48.3797 -48.3595 -48.3595 -22.7163 -22.7163 -22.6506 -22.6506 -15.0760 -15.0760 -15.0748 -15.0748 -14.8437 -14.8437 -14.8411 -14.8411 4.7924 4.7924 5.5778 5.5778 5.7498 5.7498 5.7747 5.7747 5.8215 5.8215 5.9028 5.9028 5.9515 5.9515 6.0116 6.0116 6.1100 6.1100 6.2364 6.2364 6.3263 6.3263 6.4372 6.4372 6.4898 6.4898 6.5404 6.5404 6.6054 6.6054 6.6163 6.6163 6.6755 6.6755 6.7371 6.7371 6.7682 6.7682 6.8244 6.8244 6.8666 6.8666 8.2192 8.2192 10.1054 10.1054 10.9151 10.9151 10.9369 10.9369 11.2915 11.2915 12.8202 12.8202 13.4939 13.4939 13.5017 13.5017 14.4726 14.4726 15.6737 15.6737 16.5566 16.5566 16.7450 16.7450 16.9096 16.9096 17.5292 17.5292 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 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7485 ( 3706 PWs) bands (ev): -48.3746 -48.3746 -48.3645 -48.3645 -22.7001 -22.7001 -22.6672 -22.6672 -15.1037 -15.1037 -15.0261 -15.0261 -14.8926 -14.8926 -14.8142 -14.8142 5.2011 5.2011 5.6021 5.6021 5.7880 5.7880 5.8593 5.8593 5.8968 5.8968 5.9655 5.9655 6.0045 6.0045 6.0658 6.0658 6.1772 6.1772 6.2724 6.2724 6.3374 6.3374 6.4041 6.4041 6.4803 6.4803 6.4951 6.4951 6.5674 6.5674 6.6131 6.6131 6.6286 6.6286 6.6610 6.6610 6.7206 6.7206 6.7733 6.7733 6.8491 6.8491 7.5985 7.5985 9.2358 9.2358 10.6493 10.6493 10.8470 10.8470 12.0885 12.0885 13.3637 13.3637 13.5922 13.5922 13.7605 13.7605 14.6354 14.6354 15.0809 15.0809 16.1034 16.1034 16.4765 16.4765 16.6308 16.6308 17.7111 17.7111 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 0.4063 0.4063 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.5443 ( 3717 PWs) bands (ev): -48.3746 -48.3746 -48.3645 -48.3645 -22.7004 -22.7004 -22.6672 -22.6672 -15.1183 -15.1183 -14.9676 -14.9676 -14.9515 -14.9515 -14.7994 -14.7994 5.2113 5.2113 5.7076 5.7076 5.8024 5.8024 5.8253 5.8253 5.9327 5.9327 5.9458 5.9458 5.9978 5.9978 6.0261 6.0261 6.1375 6.1375 6.2445 6.2445 6.3305 6.3305 6.3564 6.3564 6.4326 6.4326 6.4944 6.4944 6.5767 6.5767 6.6076 6.6076 6.6540 6.6540 6.6862 6.6862 6.7408 6.7408 6.8882 6.8882 6.9776 6.9776 7.5468 7.5468 8.5420 8.5420 10.7834 10.7834 11.1205 11.1205 13.1252 13.1252 13.1381 13.1381 13.4089 13.4089 13.8026 13.8026 14.1974 14.1974 15.1947 15.1947 15.6859 15.6859 16.3333 16.3333 17.0542 17.0542 17.8669 17.8670 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 0.0240 0.0240 0.0000 0.0000 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 0.3849-0.3402 ( 3724 PWs) bands (ev): -48.3797 -48.3797 -48.3595 -48.3595 -22.7164 -22.7164 -22.6507 -22.6507 -15.1175 -15.1175 -15.0029 -15.0029 -14.9167 -14.9167 -14.7988 -14.7988 4.8485 4.8485 5.6610 5.6610 5.7295 5.7295 5.7713 5.7713 5.8559 5.8559 5.9446 5.9446 5.9768 5.9768 6.0301 6.0301 6.1163 6.1163 6.2234 6.2234 6.3330 6.3330 6.4070 6.4070 6.4695 6.4695 6.5095 6.5095 6.5843 6.5843 6.6075 6.6075 6.6325 6.6325 6.6874 6.6874 6.7474 6.7474 6.8225 6.8225 7.0432 7.0432 7.7399 7.7399 9.4626 9.4626 10.8447 10.8447 11.9823 11.9823 12.5084 12.5084 12.5671 12.5671 13.1936 13.1936 13.3083 13.3083 14.0187 14.0187 15.4812 15.4812 16.6634 16.6634 16.8141 16.8141 17.4715 17.4715 17.6062 17.6062 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 0.9758 0.9758 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 = 0.0000-0.5774 0.2041 ( 3708 PWs) bands (ev): -48.3796 -48.3796 -48.3595 -48.3595 -22.7163 -22.7163 -22.6506 -22.6506 -15.1195 -15.1195 -14.9920 -14.9920 -14.9286 -14.9286 -14.7955 -14.7955 4.8810 4.8810 5.6863 5.6863 5.7189 5.7189 5.7496 5.7496 5.8727 5.8727 6.0085 6.0085 6.0174 6.0174 6.1410 6.1410 6.1934 6.1934 6.3354 6.3354 6.4120 6.4120 6.4281 6.4281 6.4977 6.4977 6.5098 6.5098 6.5104 6.5104 6.5933 6.5933 6.6076 6.6076 6.6166 6.6166 6.7290 6.7290 6.7757 6.7757 6.8075 6.8075 7.1229 7.1229 10.8580 10.8580 10.8872 10.8872 11.1700 11.1700 12.4529 12.4529 12.6240 12.6240 13.2088 13.2088 13.2170 13.2170 13.3709 13.3709 16.2404 16.2404 16.4559 16.4559 17.0657 17.0657 17.8246 17.8246 17.9734 17.9734 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 0.2878 0.2878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3704 PWs) bands (ev): -48.3783 -48.3783 -48.3608 -48.3608 -22.7119 -22.7119 -22.6551 -22.6551 -15.1177 -15.1177 -14.9940 -14.9940 -14.9257 -14.9257 -14.7985 -14.7985 4.9668 4.9668 5.6955 5.6955 5.7360 5.7360 5.7855 5.7855 5.8940 5.8940 5.9555 5.9555 5.9999 5.9999 6.0866 6.0866 6.1963 6.1963 6.2290 6.2290 6.3611 6.3611 6.4152 6.4152 6.4790 6.4790 6.4879 6.4879 6.5492 6.5492 6.5873 6.5873 6.6214 6.6214 6.6477 6.6477 6.7346 6.7346 6.7833 6.7833 7.0393 7.0393 7.3263 7.3263 9.5605 9.5605 10.8477 10.8477 11.5899 11.5899 12.7917 12.7917 12.8635 12.8635 13.0217 13.0217 13.3235 13.3235 13.8873 13.8873 15.7571 15.7571 15.9947 15.9947 17.2293 17.2293 17.4346 17.4346 17.7355 17.7355 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 0.9294 0.9294 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 = 0.0000-0.5774 0.6124 ( 3706 PWs) bands (ev): -48.3746 -48.3746 -48.3645 -48.3645 -22.7001 -22.7001 -22.6672 -22.6672 -15.1037 -15.1037 -15.0261 -15.0261 -14.8926 -14.8926 -14.8142 -14.8142 5.2011 5.2011 5.6021 5.6021 5.7879 5.7879 5.8593 5.8593 5.8967 5.8967 5.9654 5.9654 6.0045 6.0045 6.0658 6.0658 6.1773 6.1773 6.2725 6.2725 6.3375 6.3375 6.4041 6.4041 6.4803 6.4803 6.4952 6.4952 6.5674 6.5674 6.6130 6.6130 6.6286 6.6286 6.6610 6.6610 6.7205 6.7205 6.7732 6.7732 6.8490 6.8490 7.5985 7.5985 9.2358 9.2358 10.6493 10.6493 10.8470 10.8470 12.0885 12.0885 13.3637 13.3637 13.5922 13.5922 13.7605 13.7605 14.6354 14.6354 15.0809 15.0809 16.1034 16.1034 16.4765 16.4765 16.6308 16.6308 17.7111 17.7111 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 0.4064 0.4064 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 3692 PWs) bands (ev): -48.3695 -48.3695 -48.3695 -48.3695 -22.6837 -22.6837 -22.6837 -22.6837 -15.0704 -15.0704 -15.0704 -15.0704 -14.8479 -14.8479 -14.8479 -14.8479 5.4405 5.4405 5.4407 5.4407 5.8403 5.8403 5.8405 5.8405 5.9561 5.9561 5.9563 5.9563 6.0471 6.0471 6.0473 6.0473 6.2703 6.2703 6.2705 6.2705 6.3848 6.3848 6.3850 6.3850 6.4860 6.4860 6.4862 6.4862 6.5769 6.5769 6.5771 6.5771 6.6517 6.6517 6.6519 6.6519 6.7550 6.7550 6.7552 6.7552 6.9891 6.9891 6.9892 6.9892 10.2449 10.2449 10.2449 10.2449 10.8467 10.8467 10.8467 10.8467 13.7908 13.7908 13.7908 13.7908 14.1699 14.1699 14.1699 14.1699 15.8635 15.8635 15.8635 15.8635 16.1597 16.1597 16.1597 16.1597 17.8447 17.8447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.2041 ( 3715 PWs) bands (ev): -48.3829 -48.3829 -48.3562 -48.3562 -22.7267 -22.7267 -22.6396 -22.6396 -15.1038 -15.1038 -15.0476 -15.0476 -14.8708 -14.8708 -14.8124 -14.8124 4.4907 4.4907 5.5928 5.5928 5.6391 5.6391 5.6954 5.6954 5.7117 5.7117 5.8707 5.8707 5.9278 5.9278 5.9726 5.9726 6.0689 6.0689 6.2234 6.2234 6.3957 6.3957 6.4661 6.4661 6.5333 6.5333 6.5764 6.5764 6.6018 6.6018 6.6450 6.6450 6.6931 6.6931 6.7371 6.7371 6.8001 6.8001 6.8828 6.8828 7.0376 7.0376 8.6332 8.6332 9.9573 9.9573 10.9976 10.9976 11.3724 11.3724 12.2122 12.2122 12.3884 12.3884 13.0728 13.0728 13.1952 13.1952 14.0084 14.0084 16.3350 16.3350 16.6332 16.6332 16.8705 16.8705 17.4485 17.4485 17.5848 17.5848 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 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 = 0.1667 0.2887-0.0000 ( 3719 PWs) bands (ev): -48.3847 -48.3847 -48.3544 -48.3544 -22.7324 -22.7324 -22.6336 -22.6336 -15.1059 -15.1059 -15.0508 -15.0508 -14.8672 -14.8672 -14.8100 -14.8100 4.2953 4.2953 5.5433 5.5433 5.5903 5.5903 5.6529 5.6529 5.6652 5.6652 5.8647 5.8647 5.8973 5.8973 5.9599 5.9599 6.0447 6.0447 6.2039 6.2039 6.4462 6.4462 6.4947 6.4947 6.5605 6.5605 6.5879 6.5879 6.6108 6.6108 6.6652 6.6652 6.7129 6.7129 6.7422 6.7422 6.8273 6.8273 6.9788 6.9788 7.0684 7.0684 9.1143 9.1143 9.8799 9.8799 11.0062 11.0062 11.9758 11.9758 12.0566 12.0566 12.1821 12.1821 12.8849 12.8849 13.0455 13.0455 13.9370 13.9370 16.2140 16.2140 16.6912 16.6912 17.0947 17.0947 17.4164 17.4164 17.6623 17.6624 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 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 = 0.1667 0.2887-0.8165 ( 3730 PWs) bands (ev): -48.3783 -48.3783 -48.3608 -48.3608 -22.7122 -22.7122 -22.6552 -22.6552 -15.1119 -15.1119 -15.0157 -15.0157 -14.9033 -14.9033 -14.8055 -14.8055 4.9414 4.9414 5.6341 5.6341 5.7571 5.7571 5.8020 5.8020 5.8747 5.8747 5.9169 5.9169 5.9925 5.9925 6.0182 6.0182 6.1236 6.1236 6.2275 6.2275 6.3299 6.3299 6.4043 6.4043 6.4857 6.4857 6.5117 6.5117 6.5659 6.5659 6.6023 6.6023 6.6372 6.6372 6.6965 6.6965 6.7438 6.7438 6.8235 6.8235 6.9270 6.9270 8.0689 8.0689 9.1499 9.1499 10.3738 10.3738 12.0659 12.0659 12.1296 12.1296 12.9139 12.9139 13.3816 13.3816 13.4268 13.4268 14.3684 14.3684 15.3285 15.3285 16.3677 16.3677 16.7681 16.7681 16.8073 16.8073 17.6355 17.6355 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 0.1554 0.1554 0.0066 0.0066 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 = 0.1667 0.2887-0.6124 ( 3718 PWs) bands (ev): -48.3746 -48.3746 -48.3645 -48.3645 -22.7002 -22.7002 -22.6673 -22.6673 -15.1183 -15.1183 -14.9677 -14.9677 -14.9514 -14.9514 -14.7995 -14.7995 5.2154 5.2154 5.7070 5.7070 5.7736 5.7736 5.8460 5.8460 5.8908 5.8908 5.9398 5.9398 6.0026 6.0026 6.0586 6.0586 6.1546 6.1546 6.2703 6.2703 6.3099 6.3099 6.4040 6.4040 6.4613 6.4613 6.4915 6.4915 6.5618 6.5618 6.6026 6.6026 6.6232 6.6232 6.6935 6.6935 6.7106 6.7106 6.8831 6.8831 6.9817 6.9817 7.4340 7.4340 8.8510 8.8510 10.0765 10.0765 11.9749 11.9749 12.6676 12.6676 13.2196 13.2196 13.3399 13.3399 13.7657 13.7657 14.2769 14.2769 15.0974 15.0974 15.9204 15.9204 16.4026 16.4026 16.8154 16.8154 18.1437 18.1437 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 0.7973 0.7973 0.0000 0.0000 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 = 0.1667-0.6736 0.1361 ( 3704 PWs) bands (ev): -48.3783 -48.3783 -48.3608 -48.3608 -22.7119 -22.7119 -22.6551 -22.6551 -15.1177 -15.1177 -14.9940 -14.9940 -14.9257 -14.9257 -14.7985 -14.7985 4.9668 4.9668 5.6954 5.6954 5.7359 5.7359 5.7857 5.7857 5.8940 5.8940 5.9555 5.9555 5.9999 5.9999 6.0867 6.0867 6.1962 6.1962 6.2290 6.2290 6.3611 6.3611 6.4151 6.4151 6.4790 6.4790 6.4879 6.4879 6.5492 6.5492 6.5873 6.5873 6.6214 6.6214 6.6477 6.6477 6.7346 6.7346 6.7832 6.7832 7.0393 7.0393 7.3263 7.3263 9.5606 9.5606 10.8477 10.8477 11.5899 11.5899 12.7917 12.7917 12.8635 12.8635 13.0217 13.0217 13.3235 13.3235 13.8873 13.8873 15.7571 15.7571 15.9947 15.9947 17.2293 17.2293 17.4346 17.4346 17.7355 17.7355 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 0.9294 0.9294 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 = 0.1667-0.6736 0.3402 ( 3724 PWs) bands (ev): -48.3797 -48.3797 -48.3595 -48.3595 -22.7164 -22.7164 -22.6507 -22.6507 -15.1175 -15.1175 -15.0029 -15.0029 -14.9167 -14.9167 -14.7988 -14.7988 4.8485 4.8485 5.6609 5.6609 5.7294 5.7294 5.7714 5.7714 5.8559 5.8559 5.9445 5.9445 5.9768 5.9768 6.0301 6.0301 6.1164 6.1164 6.2235 6.2235 6.3331 6.3331 6.4070 6.4070 6.4695 6.4695 6.5095 6.5095 6.5842 6.5842 6.6075 6.6075 6.6324 6.6324 6.6875 6.6875 6.7473 6.7473 6.8224 6.8224 7.0432 7.0432 7.7398 7.7398 9.4626 9.4626 10.8447 10.8447 11.9823 11.9823 12.5084 12.5084 12.5671 12.5671 13.1936 13.1936 13.3083 13.3083 14.0187 14.0187 15.4812 15.4812 16.6634 16.6634 16.8141 16.8141 17.4715 17.4715 17.6062 17.6062 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 0.9758 0.9758 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 = 0.1667-0.6736 0.5443 ( 3730 PWs) bands (ev): -48.3783 -48.3783 -48.3608 -48.3608 -22.7122 -22.7122 -22.6552 -22.6552 -15.1119 -15.1119 -15.0157 -15.0157 -14.9033 -14.9033 -14.8055 -14.8055 4.9413 4.9413 5.6340 5.6340 5.7570 5.7570 5.8020 5.8020 5.8747 5.8747 5.9169 5.9169 5.9926 5.9926 6.0183 6.0183 6.1237 6.1237 6.2276 6.2276 6.3300 6.3300 6.4043 6.4043 6.4858 6.4858 6.5118 6.5118 6.5659 6.5659 6.6023 6.6023 6.6372 6.6372 6.6965 6.6965 6.7437 6.7437 6.8235 6.8235 6.9269 6.9269 8.0688 8.0688 9.1499 9.1499 10.3738 10.3738 12.0659 12.0659 12.1296 12.1296 12.9139 12.9139 13.3816 13.3816 13.4268 13.4268 14.3684 14.3684 15.3285 15.3285 16.3677 16.3677 16.7681 16.7681 16.8073 16.8073 17.6355 17.6355 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 0.1553 0.1553 0.0066 0.0066 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 = 0.1667-0.6736-0.4763 ( 3706 PWs) bands (ev): -48.3746 -48.3746 -48.3645 -48.3645 -22.7001 -22.7001 -22.6672 -22.6672 -15.1037 -15.1037 -15.0261 -15.0261 -14.8926 -14.8926 -14.8142 -14.8142 5.2011 5.2011 5.6021 5.6021 5.7879 5.7879 5.8594 5.8594 5.8967 5.8967 5.9655 5.9655 6.0045 6.0045 6.0659 6.0659 6.1773 6.1773 6.2725 6.2725 6.3374 6.3374 6.4042 6.4042 6.4803 6.4803 6.4952 6.4952 6.5673 6.5673 6.6131 6.6131 6.6287 6.6287 6.6610 6.6610 6.7205 6.7205 6.7732 6.7732 6.8490 6.8490 7.5985 7.5985 9.2358 9.2358 10.6493 10.6493 10.8469 10.8469 12.0885 12.0885 13.3637 13.3637 13.5922 13.5922 13.7605 13.7605 14.6354 14.6354 15.0809 15.0809 16.1034 16.1034 16.4764 16.4764 16.6308 16.6308 17.7111 17.7111 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 0.4064 0.4064 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736-0.2722 ( 3730 PWs) bands (ev): -48.3696 -48.3696 -48.3696 -48.3696 -22.6845 -22.6845 -22.6835 -22.6835 -15.1116 -15.1116 -15.0001 -15.0001 -14.9188 -14.9188 -14.8069 -14.8069 5.4600 5.4600 5.5176 5.5176 5.7994 5.7994 5.8367 5.8367 5.9173 5.9173 5.9672 5.9672 5.9895 5.9895 6.0640 6.0640 6.2259 6.2259 6.2368 6.2368 6.3763 6.3763 6.3853 6.3853 6.4429 6.4429 6.4823 6.4823 6.5687 6.5687 6.6273 6.6273 6.6468 6.6468 6.6615 6.6615 6.7123 6.7123 6.7527 6.7527 7.1700 7.1700 7.2488 7.2488 9.2729 9.2729 9.3975 9.3975 12.0195 12.0195 12.0606 12.0606 13.4303 13.4303 13.5031 13.5031 14.2105 14.2105 14.2964 14.2964 15.4723 15.4723 15.5429 15.5429 16.2990 16.2990 16.3066 16.3066 18.3769 18.3771 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 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736-0.0680 ( 3718 PWs) bands (ev): -48.3746 -48.3746 -48.3645 -48.3645 -22.7002 -22.7002 -22.6673 -22.6673 -15.1183 -15.1183 -14.9677 -14.9677 -14.9514 -14.9514 -14.7995 -14.7995 5.2154 5.2154 5.7070 5.7070 5.7735 5.7735 5.8460 5.8460 5.8908 5.8908 5.9398 5.9398 6.0026 6.0026 6.0588 6.0588 6.1547 6.1547 6.2704 6.2704 6.3099 6.3099 6.4040 6.4040 6.4613 6.4613 6.4916 6.4916 6.5619 6.5619 6.6026 6.6026 6.6231 6.6231 6.6935 6.6935 6.7105 6.7105 6.8830 6.8830 6.9817 6.9817 7.4340 7.4340 8.8510 8.8510 10.0765 10.0765 11.9749 11.9749 12.6676 12.6676 13.2196 13.2196 13.3399 13.3399 13.7657 13.7657 14.2769 14.2769 15.0974 15.0974 15.9204 15.9204 16.4026 16.4026 16.8154 16.8154 18.1437 18.1437 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 0.7972 0.7972 0.0000 0.0000 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 = 0.3333-0.5774-0.0000 ( 3717 PWs) bands (ev): -48.3746 -48.3746 -48.3645 -48.3645 -22.7004 -22.7004 -22.6672 -22.6672 -15.1183 -15.1183 -14.9676 -14.9676 -14.9515 -14.9515 -14.7994 -14.7994 5.2112 5.2112 5.7075 5.7075 5.8022 5.8022 5.8254 5.8254 5.9327 5.9327 5.9458 5.9458 5.9979 5.9979 6.0261 6.0261 6.1375 6.1375 6.2445 6.2445 6.3305 6.3305 6.3565 6.3565 6.4327 6.4327 6.4944 6.4944 6.5767 6.5767 6.6076 6.6076 6.6540 6.6540 6.6861 6.6861 6.7406 6.7406 6.8882 6.8882 6.9776 6.9776 7.5468 7.5468 8.5420 8.5420 10.7833 10.7833 11.1205 11.1205 13.1252 13.1252 13.1381 13.1381 13.4089 13.4089 13.8026 13.8026 14.1974 14.1974 15.1947 15.1947 15.6859 15.6859 16.3332 16.3332 17.0542 17.0542 17.8669 17.8669 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 0.0240 0.0240 0.0000 0.0000 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 = 0.3333-0.5774 0.2041 ( 3718 PWs) bands (ev): -48.3746 -48.3746 -48.3645 -48.3645 -22.7002 -22.7002 -22.6673 -22.6673 -15.1183 -15.1183 -14.9677 -14.9677 -14.9514 -14.9514 -14.7995 -14.7995 5.2153 5.2153 5.7070 5.7070 5.7735 5.7735 5.8460 5.8460 5.8909 5.8909 5.9399 5.9399 6.0026 6.0026 6.0588 6.0588 6.1547 6.1547 6.2704 6.2704 6.3099 6.3099 6.4041 6.4041 6.4614 6.4614 6.4916 6.4916 6.5619 6.5619 6.6026 6.6026 6.6231 6.6231 6.6935 6.6935 6.7104 6.7104 6.8830 6.8830 6.9818 6.9818 7.4340 7.4340 8.8510 8.8510 10.0765 10.0765 11.9748 11.9748 12.6676 12.6676 13.2196 13.2196 13.3399 13.3399 13.7657 13.7657 14.2769 14.2769 15.0974 15.0974 15.9204 15.9204 16.4026 16.4026 16.8154 16.8154 18.1437 18.1437 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 0.7973 0.7973 0.0000 0.0000 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 13.3586 ev ! total energy = -843.71082026 Ry Harris-Foulkes estimate = -843.71082026 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -271.57967477 Ry hartree contribution = 214.49139143 Ry xc contribution = -271.89453591 Ry ewald contribution = -514.72751336 Ry smearing contrib. (-TS) = -0.00048765 Ry convergence has been achieved in 8 iterations Writing output data file HfZn2.save init_run : 2.50s CPU 2.61s WALL ( 1 calls) electrons : 68.04s CPU 68.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.27s CPU 2.34s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 58.46s CPU 59.27s WALL ( 9 calls) sum_band : 8.83s CPU 8.91s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.74s CPU 0.76s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 608 calls) cegterg : 56.58s CPU 57.28s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.99s WALL ( 288 calls) addusdens : 0.32s CPU 0.32s WALL ( 9 calls) Called by *egterg: h_psi : 34.84s CPU 35.36s WALL ( 1400 calls) s_psi : 2.82s CPU 2.83s WALL ( 1400 calls) g_psi : 0.06s CPU 0.05s WALL ( 1080 calls) cdiaghg : 16.00s CPU 16.32s WALL ( 1336 calls) cegterg:over : 1.77s CPU 1.75s WALL ( 1080 calls) cegterg:upda : 1.30s CPU 1.32s WALL ( 1080 calls) cegterg:last : 0.48s CPU 0.47s WALL ( 288 calls) cdiaghg:chol : 0.88s CPU 0.95s WALL ( 1336 calls) cdiaghg:inve : 0.62s CPU 0.66s WALL ( 1336 calls) cdiaghg:para : 1.30s CPU 1.23s WALL ( 2672 calls) Called by h_psi: h_psi:vloc : 29.20s CPU 29.63s WALL ( 1400 calls) h_psi:vnl : 5.56s CPU 5.63s WALL ( 1400 calls) add_vuspsi : 3.16s CPU 3.15s WALL ( 1400 calls) General routines calbec : 3.26s CPU 3.32s WALL ( 1688 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 32.47s CPU 32.97s WALL ( 322696 calls) interpolate : 0.03s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 10.61s CPU 10.84s WALL ( 323041 calls) PWSCF : 1m14.51s CPU 1m17.32s WALL This run was terminated on: 18:57:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=