Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:49 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 32 9 1192 724 117 Max 46 33 10 1195 739 121 Sum 1627 1159 349 42951 26301 4279 bravais-lattice index = 14 lattice parameter (alat) = 9.3871 a.u. unit-cell volume = 584.8918 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 9.387072 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) Fe 8.00 55.84500 Fe( 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: 42951 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 26301 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 192, 68) NL pseudopotentials 0.30 Mb ( 96, 204) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1195) G-vector shells 0.00 Mb ( 333) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 192, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.42 Mb ( 204, 2, 68) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 55.99423, renormalised to 56.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 33.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.82E-04, avg # of iterations = 1.9 total cpu time spent up to now is 13.7 secs total energy = -495.20382903 Ry Harris-Foulkes estimate = -495.53528059 Ry estimated scf accuracy < 0.47157334 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-04, avg # of iterations = 3.1 total cpu time spent up to now is 20.2 secs total energy = -495.14065974 Ry Harris-Foulkes estimate = -495.44893247 Ry estimated scf accuracy < 0.63163712 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-04, avg # of iterations = 4.8 total cpu time spent up to now is 27.9 secs total energy = -495.00134643 Ry Harris-Foulkes estimate = -495.76171308 Ry estimated scf accuracy < 5.72700530 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-04, avg # of iterations = 4.3 total cpu time spent up to now is 34.6 secs total energy = -495.36370361 Ry Harris-Foulkes estimate = -495.36636473 Ry estimated scf accuracy < 0.00649812 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 5.5 total cpu time spent up to now is 43.4 secs total energy = -495.35319425 Ry Harris-Foulkes estimate = -495.38230672 Ry estimated scf accuracy < 0.62195757 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 4.3 total cpu time spent up to now is 50.3 secs total energy = -495.36753337 Ry Harris-Foulkes estimate = -495.36759551 Ry estimated scf accuracy < 0.00031692 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-07, avg # of iterations = 2.2 total cpu time spent up to now is 54.9 secs total energy = -495.36755477 Ry Harris-Foulkes estimate = -495.36756286 Ry estimated scf accuracy < 0.00003299 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-08, avg # of iterations = 3.9 total cpu time spent up to now is 61.4 secs total energy = -495.36756442 Ry Harris-Foulkes estimate = -495.36756617 Ry estimated scf accuracy < 0.00001254 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 1.4 total cpu time spent up to now is 65.5 secs total energy = -495.36756491 Ry Harris-Foulkes estimate = -495.36756517 Ry estimated scf accuracy < 0.00000129 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 4.0 total cpu time spent up to now is 71.5 secs total energy = -495.36756524 Ry Harris-Foulkes estimate = -495.36756534 Ry estimated scf accuracy < 0.00000095 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 1.0 total cpu time spent up to now is 75.5 secs total energy = -495.36756525 Ry Harris-Foulkes estimate = -495.36756527 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 2.5 total cpu time spent up to now is 79.8 secs total energy = -495.36756526 Ry Harris-Foulkes estimate = -495.36756526 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 4.6 total cpu time spent up to now is 87.3 secs total energy = -495.36756527 Ry Harris-Foulkes estimate = -495.36756527 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 1.0 total cpu time spent up to now is 91.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -47.1777 -47.1777 -47.1082 -47.1082 -21.5773 -21.5773 -21.3730 -21.3730 -13.9674 -13.9674 -13.9674 -13.9674 -13.5774 -13.5774 -13.5774 -13.5774 6.4366 6.4366 10.3154 10.3154 10.9293 10.9293 10.9518 10.9518 10.9518 10.9518 11.7473 11.7473 12.0198 12.0198 12.0198 12.0198 12.2235 12.2235 12.2235 12.2235 13.1049 13.1049 13.1049 13.1049 13.7606 13.7606 13.9942 13.9942 13.9942 13.9942 14.0862 14.0862 14.0862 14.0862 14.0900 14.0900 14.2374 14.2374 14.2374 14.2374 14.2704 14.2704 14.2704 14.2704 14.3264 14.3264 15.5341 15.5341 15.5454 15.5454 15.5787 15.5787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.9843 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3296 PWs) bands (ev): -47.1743 -47.1743 -47.1117 -47.1117 -21.5672 -21.5672 -21.3844 -21.3844 -13.9781 -13.9781 -13.9420 -13.9420 -13.6044 -13.6044 -13.5661 -13.5661 6.7670 6.7670 10.3749 10.3749 10.9434 10.9434 10.9575 10.9575 11.0075 11.0075 11.5960 11.5960 11.9370 11.9370 12.0402 12.0402 12.2750 12.2750 12.2775 12.2775 13.0778 13.0778 13.1115 13.1115 13.3452 13.3452 13.5280 13.5280 13.6290 13.6290 14.0441 14.0441 14.0909 14.0909 14.1854 14.1854 14.2564 14.2564 14.2997 14.2997 14.3586 14.3586 14.5369 14.5369 14.5756 14.5756 14.7427 14.7427 15.5641 15.5641 15.6325 15.6325 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 0.9999 0.9999 0.9978 0.9978 0.8543 0.8543 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 ( 3293 PWs) bands (ev): -47.1660 -47.1660 -47.1200 -47.1200 -21.5435 -21.5435 -21.4107 -21.4107 -13.9981 -13.9981 -13.8779 -13.8779 -13.6711 -13.6711 -13.5449 -13.5449 7.6872 7.6872 10.1008 10.1008 10.9550 10.9550 10.9944 10.9944 11.0055 11.0055 11.3570 11.3570 12.1046 12.1046 12.1716 12.1716 12.4014 12.4014 12.4137 12.4137 12.6434 12.6434 12.8562 12.8562 12.8681 12.8681 13.1476 13.1476 13.2554 13.2554 13.2588 13.2588 14.1521 14.1521 14.1899 14.1899 14.2565 14.2565 14.3614 14.3614 14.4310 14.4310 14.8676 14.8676 15.0269 15.0269 15.1586 15.1586 15.4450 15.4450 15.4450 15.4450 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 0.9999 0.9999 0.8264 0.8264 0.0278 0.0278 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 ( 3274 PWs) bands (ev): -47.1603 -47.1603 -47.1256 -47.1256 -21.5270 -21.5270 -21.4281 -21.4281 -14.0072 -14.0072 -13.8231 -13.8231 -13.7267 -13.7267 -13.5351 -13.5351 8.9602 8.9602 8.9895 8.9895 10.6796 10.6796 11.0347 11.0347 11.0557 11.0557 11.6811 11.6811 12.2545 12.2545 12.2861 12.2861 12.5182 12.5182 12.5637 12.5637 12.5705 12.5705 12.5768 12.5768 12.6031 12.6031 12.7011 12.7011 12.9556 12.9556 13.0827 13.0827 14.1716 14.1716 14.1814 14.1814 14.2572 14.2572 14.4469 14.4469 14.5016 14.5016 15.0437 15.0437 15.1149 15.1149 15.3629 15.3629 15.5380 15.5380 15.5666 15.5666 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 0.9999 0.9999 0.0088 0.0088 0.0002 0.0002 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 ( 3296 PWs) bands (ev): -47.1743 -47.1743 -47.1117 -47.1117 -21.5672 -21.5672 -21.3844 -21.3844 -13.9781 -13.9781 -13.9420 -13.9420 -13.6044 -13.6044 -13.5661 -13.5661 6.7670 6.7670 10.3749 10.3749 10.9434 10.9434 10.9575 10.9575 11.0075 11.0075 11.5960 11.5960 11.9370 11.9370 12.0402 12.0402 12.2750 12.2750 12.2775 12.2775 13.0778 13.0778 13.1115 13.1115 13.3452 13.3452 13.5280 13.5280 13.6290 13.6290 14.0441 14.0441 14.0909 14.0909 14.1854 14.1854 14.2564 14.2564 14.2997 14.2997 14.3586 14.3586 14.5369 14.5369 14.5756 14.5756 14.7427 14.7427 15.5641 15.5641 15.6325 15.6325 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 0.9999 0.9999 0.9978 0.9978 0.8543 0.8543 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 ( 3287 PWs) bands (ev): -47.1731 -47.1731 -47.1129 -47.1129 -21.5637 -21.5637 -21.3882 -21.3882 -13.9591 -13.9591 -13.9586 -13.9586 -13.5882 -13.5882 -13.5848 -13.5848 6.8760 6.8760 10.4344 10.4344 10.6697 10.6697 11.1253 11.1253 11.1371 11.1371 11.6449 11.6449 11.9364 11.9364 12.0701 12.0701 12.2674 12.2674 12.3039 12.3039 12.9488 12.9488 13.1272 13.1272 13.1559 13.1559 13.4802 13.4802 13.5701 13.5701 13.9815 13.9815 13.9960 13.9960 14.1486 14.1486 14.2194 14.2194 14.3722 14.3722 14.4975 14.4975 14.5075 14.5075 14.5566 14.5566 14.5583 14.5583 15.5873 15.5873 15.6715 15.6715 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 0.6825 0.6825 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3288 PWs) bands (ev): -47.1660 -47.1660 -47.1200 -47.1200 -21.5435 -21.5435 -21.4105 -21.4105 -13.9853 -13.9853 -13.9024 -13.9024 -13.6451 -13.6451 -13.5591 -13.5591 7.5947 7.5947 10.3782 10.3782 10.5851 10.5851 11.2612 11.2612 11.2676 11.2676 11.3662 11.3662 12.0687 12.0687 12.1811 12.1811 12.2983 12.2983 12.4230 12.4230 12.6807 12.6807 12.7988 12.7988 12.9474 12.9474 13.0196 13.0196 13.2320 13.2320 13.4759 13.4759 13.8997 13.8997 13.9586 13.9586 14.2026 14.2026 14.3974 14.3974 14.4376 14.4376 14.5857 14.5857 14.8546 14.8546 14.8651 14.8651 15.5742 15.5742 15.8021 15.8021 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 0.2527 0.2527 0.0173 0.0173 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 ( 3279 PWs) bands (ev): -47.1580 -47.1580 -47.1279 -47.1279 -21.5209 -21.5209 -21.4347 -21.4347 -14.0052 -14.0052 -13.8246 -13.8246 -13.7238 -13.7238 -13.5388 -13.5388 8.7479 8.7479 9.5727 9.5727 10.7122 10.7122 10.8295 10.8295 11.2325 11.2325 11.6985 11.6985 12.1738 12.1738 12.2355 12.2355 12.3632 12.3632 12.5461 12.5461 12.5793 12.5793 12.6340 12.6340 12.7041 12.7041 12.7285 12.7285 12.9250 12.9250 13.0558 13.0558 13.9167 13.9167 13.9746 13.9746 14.1137 14.1137 14.3077 14.3077 14.4405 14.4405 14.9725 14.9725 15.0010 15.0010 15.1693 15.1693 15.4484 15.4484 15.5320 15.5320 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 0.9960 0.9960 0.0140 0.0140 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 ( 3291 PWs) bands (ev): -47.1603 -47.1603 -47.1256 -47.1256 -21.5276 -21.5276 -21.4277 -21.4277 -14.0050 -14.0050 -13.8369 -13.8369 -13.7114 -13.7114 -13.5392 -13.5392 8.3285 8.3285 9.9429 9.9429 10.7019 10.7019 10.9933 10.9933 11.0066 11.0066 11.5868 11.5868 12.1256 12.1256 12.3451 12.3451 12.4518 12.4518 12.4771 12.4771 12.5110 12.5110 12.6768 12.6768 12.6986 12.6986 12.7758 12.7758 13.1005 13.1005 13.2383 13.2383 13.9513 13.9513 14.0060 14.0060 14.0505 14.0505 14.2596 14.2596 14.5053 14.5053 14.7618 14.7618 14.9669 14.9669 15.3401 15.3401 15.5380 15.5380 15.6010 15.6010 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 0.9999 0.9999 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 0.1925-0.2722 ( 3293 PWs) bands (ev): -47.1691 -47.1691 -47.1169 -47.1169 -21.5522 -21.5522 -21.4011 -21.4011 -13.9888 -13.9888 -13.9073 -13.9073 -13.6400 -13.6400 -13.5554 -13.5554 7.2922 7.2922 10.4159 10.4159 10.8397 10.8397 10.8710 10.8710 11.2887 11.2887 11.3353 11.3353 12.0134 12.0134 12.1482 12.1482 12.3475 12.3475 12.3693 12.3693 12.7376 12.7376 12.9535 12.9535 13.1082 13.1082 13.2640 13.2640 13.3621 13.3621 13.5913 13.5913 14.0279 14.0279 14.1064 14.1064 14.2050 14.2050 14.3190 14.3190 14.4249 14.4249 14.4717 14.4717 14.7322 14.7322 15.0965 15.0965 15.6147 15.6147 15.7539 15.7539 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 0.9908 0.9908 0.0429 0.0429 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3293 PWs) bands (ev): -47.1660 -47.1660 -47.1200 -47.1200 -21.5435 -21.5435 -21.4107 -21.4107 -13.9981 -13.9981 -13.8779 -13.8779 -13.6711 -13.6711 -13.5449 -13.5449 7.6872 7.6872 10.1008 10.1008 10.9550 10.9550 10.9944 10.9944 11.0055 11.0055 11.3570 11.3570 12.1046 12.1046 12.1716 12.1716 12.4014 12.4014 12.4137 12.4137 12.6434 12.6434 12.8562 12.8562 12.8681 12.8681 13.1476 13.1476 13.2554 13.2554 13.2588 13.2588 14.1521 14.1521 14.1899 14.1899 14.2565 14.2565 14.3614 14.3614 14.4310 14.4310 14.8676 14.8676 15.0269 15.0269 15.1586 15.1586 15.4450 15.4450 15.4450 15.4450 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 0.9999 0.9999 0.8264 0.8264 0.0278 0.0278 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 ( 3288 PWs) bands (ev): -47.1660 -47.1660 -47.1200 -47.1200 -21.5435 -21.5435 -21.4105 -21.4105 -13.9853 -13.9853 -13.9024 -13.9024 -13.6451 -13.6451 -13.5591 -13.5591 7.5947 7.5947 10.3782 10.3782 10.5851 10.5851 11.2612 11.2612 11.2676 11.2676 11.3662 11.3662 12.0687 12.0687 12.1811 12.1811 12.2983 12.2983 12.4230 12.4230 12.6807 12.6807 12.7988 12.7988 12.9474 12.9474 13.0196 13.0196 13.2320 13.2320 13.4759 13.4759 13.8997 13.8997 13.9586 13.9586 14.2026 14.2026 14.3974 14.3974 14.4376 14.4376 14.5857 14.5857 14.8546 14.8546 14.8651 14.8651 15.5742 15.5742 15.8021 15.8021 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 0.2527 0.2527 0.0173 0.0173 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 ( 3302 PWs) bands (ev): -47.1604 -47.1604 -47.1256 -47.1256 -21.5278 -21.5278 -21.4277 -21.4277 -13.9437 -13.9437 -13.9426 -13.9426 -13.6062 -13.6062 -13.6003 -13.6003 8.0794 8.0794 10.2453 10.2453 10.6945 10.6945 11.2435 11.2435 11.5479 11.5479 11.6041 11.6041 11.9589 11.9589 12.2315 12.2315 12.3638 12.3638 12.4853 12.4853 12.5437 12.5437 12.6086 12.6086 12.7689 12.7689 12.8687 12.8687 12.8843 12.8843 13.2117 13.2117 13.6259 13.6259 13.6838 13.6838 14.1949 14.1949 14.4523 14.4523 14.4630 14.4630 14.4823 14.4823 14.6120 14.6120 14.6413 14.6413 15.8289 15.8289 15.8619 15.8619 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 0.0060 0.0060 0.0027 0.0027 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3281 PWs) bands (ev): -47.1517 -47.1517 -47.1343 -47.1343 -21.5032 -21.5032 -21.4532 -21.4532 -13.9847 -13.9847 -13.8706 -13.8706 -13.6762 -13.6762 -13.5613 -13.5613 8.9967 8.9967 10.0684 10.0684 10.5219 10.5219 10.7732 10.7732 11.7012 11.7012 11.7952 11.7952 11.9797 11.9797 12.1620 12.1620 12.2108 12.2108 12.4695 12.4695 12.5354 12.5354 12.6239 12.6239 12.6855 12.6855 12.7271 12.7271 12.8686 12.8686 12.9426 12.9426 13.4676 13.4676 13.5376 13.5376 14.1032 14.1032 14.1591 14.1591 14.3782 14.3782 14.6339 14.6339 14.7352 14.7352 14.8707 14.8707 15.8217 15.8217 16.0463 16.0463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5809 0.5809 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 ( 3256 PWs) bands (ev): -47.1516 -47.1516 -47.1343 -47.1343 -21.5028 -21.5028 -21.4532 -21.4532 -14.0060 -14.0060 -13.7857 -13.7857 -13.7611 -13.7611 -13.5393 -13.5393 9.2979 9.2979 10.0168 10.0168 10.1032 10.1032 10.7891 10.7891 11.3357 11.3357 11.7427 11.7427 12.1538 12.1538 12.2204 12.2204 12.2999 12.2999 12.3203 12.3203 12.4886 12.4886 12.5946 12.5946 12.6332 12.6332 12.8322 12.8322 13.0105 13.0105 13.3100 13.3100 13.4760 13.4760 13.7289 13.7289 13.8916 13.8916 13.9528 13.9528 14.5018 14.5018 14.7684 14.7684 14.9302 14.9302 15.0939 15.0939 15.7117 15.7117 15.7959 15.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 ( 3291 PWs) bands (ev): -47.1603 -47.1603 -47.1256 -47.1256 -21.5276 -21.5276 -21.4277 -21.4277 -14.0050 -14.0050 -13.8369 -13.8369 -13.7114 -13.7114 -13.5392 -13.5392 8.3285 8.3285 9.9429 9.9429 10.7019 10.7019 10.9933 10.9933 11.0066 11.0066 11.5868 11.5868 12.1256 12.1256 12.3451 12.3451 12.4518 12.4518 12.4771 12.4771 12.5110 12.5110 12.6768 12.6768 12.6986 12.6986 12.7758 12.7758 13.1005 13.1005 13.2383 13.2383 13.9513 13.9513 14.0060 14.0060 14.0505 14.0505 14.2596 14.2596 14.5053 14.5053 14.7618 14.7618 14.9669 14.9669 15.3401 15.3401 15.5380 15.5380 15.6010 15.6010 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 0.9999 0.9999 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 = 0.0000-0.5774 0.2041 ( 3274 PWs) bands (ev): -47.1603 -47.1603 -47.1256 -47.1256 -21.5270 -21.5270 -21.4281 -21.4281 -14.0072 -14.0072 -13.8231 -13.8231 -13.7267 -13.7267 -13.5351 -13.5351 8.9602 8.9602 8.9895 8.9895 10.6796 10.6796 11.0347 11.0347 11.0557 11.0557 11.6811 11.6811 12.2545 12.2545 12.2861 12.2861 12.5182 12.5182 12.5637 12.5637 12.5705 12.5705 12.5768 12.5768 12.6031 12.6031 12.7011 12.7011 12.9556 12.9556 13.0827 13.0827 14.1716 14.1716 14.1814 14.1814 14.2572 14.2572 14.4469 14.4469 14.5016 14.5016 15.0437 15.0437 15.1149 15.1149 15.3629 15.3629 15.5380 15.5380 15.5666 15.5666 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 0.9999 0.9999 0.0088 0.0088 0.0002 0.0002 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 ( 3279 PWs) bands (ev): -47.1580 -47.1580 -47.1279 -47.1279 -21.5209 -21.5209 -21.4347 -21.4347 -14.0052 -14.0052 -13.8246 -13.8246 -13.7238 -13.7238 -13.5388 -13.5388 8.7479 8.7479 9.5727 9.5727 10.7122 10.7122 10.8295 10.8295 11.2325 11.2325 11.6985 11.6985 12.1738 12.1738 12.2355 12.2355 12.3632 12.3632 12.5461 12.5461 12.5793 12.5793 12.6340 12.6340 12.7041 12.7041 12.7285 12.7285 12.9250 12.9250 13.0558 13.0558 13.9167 13.9167 13.9746 13.9746 14.1137 14.1137 14.3077 14.3077 14.4405 14.4405 14.9725 14.9725 15.0010 15.0010 15.1693 15.1693 15.4484 15.4484 15.5320 15.5320 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 0.9960 0.9960 0.0140 0.0140 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 ( 3281 PWs) bands (ev): -47.1517 -47.1517 -47.1343 -47.1343 -21.5032 -21.5032 -21.4532 -21.4532 -13.9847 -13.9847 -13.8706 -13.8706 -13.6762 -13.6762 -13.5613 -13.5613 8.9967 8.9967 10.0684 10.0684 10.5219 10.5219 10.7732 10.7732 11.7012 11.7012 11.7952 11.7952 11.9797 11.9797 12.1620 12.1620 12.2108 12.2108 12.4695 12.4695 12.5354 12.5354 12.6239 12.6239 12.6855 12.6855 12.7271 12.7271 12.8686 12.8686 12.9426 12.9426 13.4676 13.4676 13.5376 13.5376 14.1032 14.1032 14.1591 14.1591 14.3782 14.3782 14.6339 14.6339 14.7352 14.7352 14.8707 14.8707 15.8217 15.8217 16.0463 16.0463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5809 0.5809 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 ( 3306 PWs) bands (ev): -47.1430 -47.1430 -47.1430 -47.1430 -21.4786 -21.4786 -21.4786 -21.4786 -13.9360 -13.9360 -13.9360 -13.9360 -13.6108 -13.6108 -13.6108 -13.6108 9.5969 9.5969 9.5969 9.5969 10.6972 10.6972 10.6972 10.6972 11.9176 11.9176 11.9176 11.9176 12.0433 12.0433 12.0433 12.0433 12.2699 12.2699 12.2699 12.2699 12.6423 12.6423 12.6423 12.6423 12.6620 12.6620 12.6620 12.6620 12.8381 12.8381 12.8381 12.8381 13.1833 13.1833 13.1833 13.1833 14.3015 14.3015 14.3015 14.3015 14.3583 14.3583 14.3583 14.3583 14.6468 14.6468 14.6468 14.6468 16.0696 16.0696 16.0696 16.0696 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 0.9974 0.9974 0.9974 0.9974 0.8571 0.8571 0.8571 0.8571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3288 PWs) bands (ev): -47.1660 -47.1660 -47.1200 -47.1200 -21.5435 -21.5435 -21.4105 -21.4105 -13.9853 -13.9853 -13.9024 -13.9024 -13.6451 -13.6451 -13.5591 -13.5591 7.5947 7.5947 10.3782 10.3782 10.5851 10.5851 11.2612 11.2612 11.2676 11.2676 11.3662 11.3662 12.0687 12.0687 12.1811 12.1811 12.2983 12.2983 12.4230 12.4230 12.6807 12.6807 12.7988 12.7988 12.9474 12.9474 13.0196 13.0196 13.2320 13.2320 13.4759 13.4759 13.8997 13.8997 13.9586 13.9586 14.2026 14.2026 14.3974 14.3974 14.4376 14.4376 14.5857 14.5857 14.8546 14.8546 14.8651 14.8651 15.5742 15.5742 15.8021 15.8021 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 0.2527 0.2527 0.0173 0.0173 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 ( 3293 PWs) bands (ev): -47.1691 -47.1691 -47.1169 -47.1169 -21.5522 -21.5522 -21.4011 -21.4011 -13.9888 -13.9888 -13.9073 -13.9073 -13.6400 -13.6400 -13.5554 -13.5554 7.2922 7.2922 10.4159 10.4159 10.8397 10.8397 10.8710 10.8710 11.2887 11.2887 11.3353 11.3353 12.0134 12.0134 12.1482 12.1482 12.3475 12.3475 12.3693 12.3693 12.7376 12.7376 12.9535 12.9535 13.1082 13.1082 13.2640 13.2640 13.3621 13.3621 13.5913 13.5913 14.0279 14.0279 14.1064 14.1064 14.2050 14.2050 14.3190 14.3190 14.4249 14.4249 14.4717 14.4717 14.7322 14.7322 15.0965 15.0965 15.6147 15.6147 15.7539 15.7539 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 0.9908 0.9908 0.0429 0.0429 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3283 PWs) bands (ev): -47.1580 -47.1580 -47.1279 -47.1279 -21.5211 -21.5211 -21.4345 -21.4345 -13.9966 -13.9966 -13.8552 -13.8552 -13.6921 -13.6921 -13.5486 -13.5486 8.4223 8.4223 10.3397 10.3397 10.3886 10.3886 10.9565 10.9565 11.3396 11.3396 11.6446 11.6446 12.1280 12.1280 12.2004 12.2004 12.3358 12.3358 12.4535 12.4535 12.5114 12.5114 12.6541 12.6541 12.7427 12.7427 12.7910 12.7910 13.0214 13.0214 13.2000 13.2000 13.6255 13.6255 13.8344 13.8344 14.0632 14.0632 14.1521 14.1521 14.4259 14.4259 14.7536 14.7536 14.8228 14.8228 15.0577 15.0577 15.7444 15.7444 15.8059 15.8059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0401 0.0401 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 ( 3274 PWs) bands (ev): -47.1516 -47.1516 -47.1343 -47.1343 -21.5031 -21.5031 -21.4532 -21.4532 -14.0061 -14.0061 -13.7860 -13.7860 -13.7610 -13.7610 -13.5394 -13.5394 9.4312 9.4312 9.6166 9.6166 10.4971 10.4971 10.6488 10.6488 11.3983 11.3983 11.8222 11.8222 11.9883 11.9883 12.2610 12.2610 12.2908 12.2908 12.3410 12.3410 12.3761 12.3761 12.6318 12.6318 12.7847 12.7847 12.8072 12.8072 13.0478 13.0478 13.1052 13.1052 13.4918 13.4918 13.7608 13.7608 13.9000 13.9000 13.9944 13.9944 14.5021 14.5021 14.8046 14.8046 14.9559 14.9559 15.0695 15.0695 15.7447 15.7447 15.7637 15.7637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 ( 3279 PWs) bands (ev): -47.1580 -47.1580 -47.1279 -47.1279 -21.5209 -21.5209 -21.4347 -21.4347 -14.0052 -14.0052 -13.8246 -13.8246 -13.7238 -13.7238 -13.5388 -13.5388 8.7479 8.7479 9.5727 9.5727 10.7122 10.7122 10.8295 10.8295 11.2325 11.2325 11.6985 11.6985 12.1738 12.1738 12.2355 12.2355 12.3632 12.3632 12.5461 12.5461 12.5793 12.5793 12.6340 12.6340 12.7041 12.7041 12.7285 12.7285 12.9250 12.9250 13.0558 13.0558 13.9167 13.9167 13.9746 13.9746 14.1137 14.1137 14.3077 14.3077 14.4405 14.4405 14.9725 14.9725 15.0010 15.0010 15.1693 15.1693 15.4484 15.4484 15.5320 15.5320 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 0.9960 0.9960 0.0140 0.0140 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 ( 3291 PWs) bands (ev): -47.1603 -47.1603 -47.1256 -47.1256 -21.5276 -21.5276 -21.4277 -21.4277 -14.0050 -14.0050 -13.8369 -13.8369 -13.7114 -13.7114 -13.5392 -13.5392 8.3285 8.3285 9.9429 9.9429 10.7019 10.7019 10.9933 10.9933 11.0066 11.0066 11.5868 11.5868 12.1256 12.1256 12.3451 12.3451 12.4518 12.4518 12.4771 12.4771 12.5110 12.5110 12.6768 12.6768 12.6986 12.6986 12.7758 12.7758 13.1005 13.1005 13.2383 13.2383 13.9513 13.9513 14.0060 14.0060 14.0505 14.0505 14.2596 14.2596 14.5053 14.5053 14.7618 14.7618 14.9669 14.9669 15.3401 15.3401 15.5380 15.5380 15.6010 15.6010 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 0.9999 0.9999 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 = 0.1667-0.6736 0.5443 ( 3283 PWs) bands (ev): -47.1580 -47.1580 -47.1279 -47.1279 -21.5211 -21.5211 -21.4345 -21.4345 -13.9966 -13.9966 -13.8552 -13.8552 -13.6921 -13.6921 -13.5486 -13.5486 8.4223 8.4223 10.3397 10.3397 10.3886 10.3886 10.9565 10.9565 11.3396 11.3396 11.6446 11.6446 12.1280 12.1280 12.2004 12.2004 12.3358 12.3358 12.4535 12.4535 12.5114 12.5114 12.6541 12.6541 12.7427 12.7427 12.7910 12.7910 13.0214 13.0214 13.2000 13.2000 13.6255 13.6255 13.8344 13.8344 14.0632 14.0632 14.1521 14.1521 14.4259 14.4259 14.7536 14.7536 14.8228 14.8228 15.0577 15.0577 15.7444 15.7444 15.8059 15.8059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0401 0.0401 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 ( 3281 PWs) bands (ev): -47.1517 -47.1517 -47.1343 -47.1343 -21.5032 -21.5032 -21.4532 -21.4532 -13.9847 -13.9847 -13.8706 -13.8706 -13.6762 -13.6762 -13.5613 -13.5613 8.9967 8.9967 10.0684 10.0684 10.5219 10.5219 10.7732 10.7732 11.7012 11.7012 11.7952 11.7952 11.9797 11.9797 12.1620 12.1620 12.2108 12.2108 12.4695 12.4695 12.5354 12.5354 12.6239 12.6239 12.6855 12.6855 12.7271 12.7271 12.8686 12.8686 12.9426 12.9426 13.4676 13.4676 13.5376 13.5376 14.1032 14.1032 14.1591 14.1591 14.3782 14.3782 14.6339 14.6339 14.7352 14.7352 14.8707 14.8707 15.8217 15.8217 16.0463 16.0463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5809 0.5809 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 ( 3282 PWs) bands (ev): -47.1430 -47.1430 -47.1430 -47.1430 -21.4796 -21.4796 -21.4772 -21.4772 -13.9963 -13.9963 -13.8325 -13.8325 -13.7140 -13.7140 -13.5501 -13.5501 9.7542 9.7542 9.8109 9.8109 10.4024 10.4024 10.4539 10.4539 11.7815 11.7815 11.8349 11.8349 11.9766 11.9766 11.9999 11.9999 12.2043 12.2043 12.2253 12.2253 12.4930 12.4930 12.4965 12.4965 12.8732 12.8732 12.8990 12.8990 13.0032 13.0032 13.0373 13.0373 13.3517 13.3517 13.3598 13.3598 13.9168 13.9168 14.0118 14.0118 14.5431 14.5431 14.5506 14.5506 14.9072 14.9072 14.9142 14.9142 15.9867 15.9867 15.9883 15.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 3274 PWs) bands (ev): -47.1516 -47.1516 -47.1343 -47.1343 -21.5031 -21.5031 -21.4532 -21.4532 -14.0061 -14.0061 -13.7860 -13.7860 -13.7610 -13.7610 -13.5394 -13.5394 9.4312 9.4312 9.6166 9.6166 10.4971 10.4971 10.6488 10.6488 11.3983 11.3983 11.8222 11.8222 11.9883 11.9883 12.2610 12.2610 12.2908 12.2908 12.3410 12.3410 12.3761 12.3761 12.6318 12.6318 12.7847 12.7847 12.8072 12.8072 13.0478 13.0478 13.1052 13.1052 13.4918 13.4918 13.7608 13.7608 13.9000 13.9000 13.9944 13.9944 14.5021 14.5021 14.8046 14.8046 14.9559 14.9559 15.0695 15.0695 15.7447 15.7447 15.7637 15.7637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 ( 3256 PWs) bands (ev): -47.1516 -47.1516 -47.1343 -47.1343 -21.5028 -21.5028 -21.4532 -21.4532 -14.0060 -14.0060 -13.7857 -13.7857 -13.7611 -13.7611 -13.5393 -13.5393 9.2979 9.2979 10.0168 10.0168 10.1032 10.1032 10.7891 10.7891 11.3357 11.3357 11.7427 11.7427 12.1538 12.1538 12.2204 12.2204 12.2999 12.2999 12.3203 12.3203 12.4886 12.4886 12.5946 12.5946 12.6332 12.6332 12.8322 12.8322 13.0105 13.0105 13.3100 13.3100 13.4760 13.4760 13.7289 13.7289 13.8916 13.8916 13.9528 13.9528 14.5018 14.5018 14.7684 14.7684 14.9302 14.9302 15.0939 15.0939 15.7117 15.7117 15.7959 15.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 ( 3274 PWs) bands (ev): -47.1516 -47.1516 -47.1343 -47.1343 -21.5031 -21.5031 -21.4532 -21.4532 -14.0061 -14.0061 -13.7860 -13.7860 -13.7610 -13.7610 -13.5394 -13.5394 9.4312 9.4312 9.6166 9.6166 10.4971 10.4971 10.6488 10.6488 11.3983 11.3983 11.8222 11.8222 11.9883 11.9883 12.2610 12.2610 12.2908 12.2908 12.3410 12.3410 12.3761 12.3761 12.6318 12.6318 12.7847 12.7847 12.8072 12.8072 13.0478 13.0478 13.1052 13.1052 13.4918 13.4918 13.7608 13.7608 13.9000 13.9000 13.9944 13.9944 14.5021 14.5021 14.8046 14.8046 14.9559 14.9559 15.0695 15.0695 15.7447 15.7447 15.7637 15.7637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.3827 ev ! total energy = -495.36756526 Ry Harris-Foulkes estimate = -495.36756527 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -12.86846221 Ry hartree contribution = 58.92465345 Ry xc contribution = -205.96413864 Ry ewald contribution = -335.45909387 Ry smearing contrib. (-TS) = -0.00052399 Ry convergence has been achieved in 14 iterations Writing output data file HfFe2.save init_run : 2.51s CPU 2.68s WALL ( 1 calls) electrons : 84.69s CPU 86.45s 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 : 71.12s CPU 72.64s WALL ( 15 calls) sum_band : 12.33s CPU 12.45s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.06s CPU 0.05s WALL ( 15 calls) newd : 1.18s CPU 1.18s WALL ( 15 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 992 calls) cegterg : 68.42s CPU 69.32s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.34s CPU 3.16s WALL ( 480 calls) addusdens : 0.45s CPU 0.46s WALL ( 15 calls) Called by *egterg: h_psi : 44.96s CPU 45.68s WALL ( 1998 calls) s_psi : 3.40s CPU 3.33s WALL ( 1998 calls) g_psi : 0.05s CPU 0.06s WALL ( 1486 calls) cdiaghg : 17.08s CPU 17.23s WALL ( 1934 calls) cegterg:over : 1.72s CPU 1.82s WALL ( 1486 calls) cegterg:upda : 1.43s CPU 1.39s WALL ( 1486 calls) cegterg:last : 0.48s CPU 0.49s WALL ( 483 calls) cdiaghg:chol : 1.10s CPU 1.02s WALL ( 1934 calls) cdiaghg:inve : 0.64s CPU 0.68s WALL ( 1934 calls) cdiaghg:para : 1.19s CPU 1.18s WALL ( 3868 calls) Called by h_psi: h_psi:vloc : 37.74s CPU 38.39s WALL ( 1998 calls) h_psi:vnl : 7.12s CPU 7.20s WALL ( 1998 calls) add_vuspsi : 3.90s CPU 3.97s WALL ( 1998 calls) General routines calbec : 4.10s CPU 4.28s WALL ( 2478 calls) fft : 0.09s CPU 0.11s WALL ( 459 calls) ffts : 0.01s CPU 0.02s WALL ( 120 calls) fftw : 42.43s CPU 43.21s WALL ( 428640 calls) interpolate : 0.04s CPU 0.05s WALL ( 120 calls) Parallel routines fft_scatter : 13.76s CPU 13.95s WALL ( 429219 calls) PWSCF : 1m30.59s CPU 1m34.16s WALL This run was terminated on: 18: 6:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=