Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:37:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 30 8 1468 897 132 Max 43 31 9 1473 911 139 Sum 3093 2225 633 105871 64947 9775 bravais-lattice index = 14 lattice parameter (alat) = 12.0735 a.u. unit-cell volume = 1443.1474 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 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)= 12.073459 celldm(2)= 1.000000 celldm(3)= 0.820003 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.820003 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.219508 ) 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4100016 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4100016 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4100016 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4100016 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4100016 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4100016 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4100016 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4100016 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2439015), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4878030), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2439015), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4878030), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2439015), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4878030), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2439015), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4878030), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2439015), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4878030), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2439015), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4878030), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 105871 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 64947 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 236, 146) NL pseudopotentials 0.73 Mb ( 118, 408) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1473) G-vector shells 0.01 Mb ( 734) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.10 Mb ( 236, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 1.82 Mb ( 408, 2, 146) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 121.98411, renormalised to 122.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 58.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 26.1 secs total energy = -1150.42489320 Ry Harris-Foulkes estimate = -1152.59598390 Ry estimated scf accuracy < 2.56015075 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 6.1 total cpu time spent up to now is 54.2 secs total energy = -1148.60234102 Ry Harris-Foulkes estimate = -1166.21828919 Ry estimated scf accuracy < 103.67729211 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 5.3 total cpu time spent up to now is 80.5 secs total energy = -1152.22422974 Ry Harris-Foulkes estimate = -1152.44514352 Ry estimated scf accuracy < 2.32933344 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 1.2 total cpu time spent up to now is 92.9 secs total energy = -1152.32637854 Ry Harris-Foulkes estimate = -1152.34980799 Ry estimated scf accuracy < 0.12019240 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-05, avg # of iterations = 3.2 total cpu time spent up to now is 109.2 secs total energy = -1152.33719258 Ry Harris-Foulkes estimate = -1152.35679702 Ry estimated scf accuracy < 0.15287440 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-05, avg # of iterations = 2.4 total cpu time spent up to now is 122.8 secs total energy = -1152.34842766 Ry Harris-Foulkes estimate = -1152.35679821 Ry estimated scf accuracy < 0.16999096 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 134.7 secs total energy = -1152.35106680 Ry Harris-Foulkes estimate = -1152.35177339 Ry estimated scf accuracy < 0.01070193 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-06, avg # of iterations = 2.6 total cpu time spent up to now is 148.2 secs total energy = -1152.35158782 Ry Harris-Foulkes estimate = -1152.35166178 Ry estimated scf accuracy < 0.00075761 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-07, avg # of iterations = 6.9 total cpu time spent up to now is 169.0 secs total energy = -1152.35170331 Ry Harris-Foulkes estimate = -1152.35173038 Ry estimated scf accuracy < 0.00025902 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-07, avg # of iterations = 1.6 total cpu time spent up to now is 181.4 secs total energy = -1152.35170555 Ry Harris-Foulkes estimate = -1152.35173141 Ry estimated scf accuracy < 0.00031380 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 193.2 secs total energy = -1152.35172031 Ry Harris-Foulkes estimate = -1152.35172153 Ry estimated scf accuracy < 0.00001914 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 2.3 total cpu time spent up to now is 206.4 secs total energy = -1152.35172135 Ry Harris-Foulkes estimate = -1152.35172138 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 5.0 total cpu time spent up to now is 228.1 secs total energy = -1152.35172164 Ry Harris-Foulkes estimate = -1152.35172165 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-11, avg # of iterations = 3.0 total cpu time spent up to now is 242.0 secs total energy = -1152.35172165 Ry Harris-Foulkes estimate = -1152.35172165 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-11, avg # of iterations = 1.0 total cpu time spent up to now is 253.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8109 PWs) bands (ev): -46.3259 -46.3259 -46.2884 -46.2884 -46.2793 -46.2793 -46.2793 -46.2793 -46.2769 -46.2769 -46.2732 -46.2732 -46.2473 -46.2473 -46.2473 -46.2473 -20.7122 -20.7122 -20.7113 -20.7113 -20.6488 -20.6488 -20.6357 -20.6357 -20.6229 -20.6229 -20.6217 -20.6217 -20.6171 -20.6171 -20.4690 -20.4690 -13.2288 -13.2288 -13.2228 -13.2228 -13.1858 -13.1858 -13.1022 -13.1022 -13.0870 -13.0870 -13.0343 -13.0343 -13.0265 -13.0265 -13.0045 -13.0045 -12.9703 -12.9703 -12.9574 -12.9574 -12.9202 -12.9202 -12.7595 -12.7595 -12.7171 -12.7171 -12.7106 -12.7106 -12.5850 -12.5850 -12.5392 -12.5392 2.0572 2.0572 5.5608 5.5608 8.0503 8.0503 8.9860 8.9860 9.1523 9.1523 9.3049 9.3049 11.5007 11.5007 11.5014 11.5014 11.9507 11.9507 12.0877 12.0877 12.4768 12.4768 12.5584 12.5584 12.6737 12.6737 12.7471 12.7471 12.9298 12.9298 13.0833 13.0833 13.2076 13.2076 13.3344 13.3344 13.5794 13.5794 13.9307 13.9307 14.0445 14.0445 14.1454 14.1454 14.2605 14.2605 14.2630 14.2630 14.5241 14.5241 14.5832 14.5832 14.9167 14.9167 14.9446 14.9446 15.0157 15.0157 15.0770 15.0770 15.4762 15.4762 15.6662 15.6662 15.6910 15.6910 15.7087 15.7087 15.8432 15.8432 16.7711 16.7711 16.9884 16.9884 17.0015 17.0015 17.2177 17.2177 17.4799 17.4799 17.6396 17.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9978 0.9978 0.7044 0.7044 0.0257 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2439 ( 8110 PWs) bands (ev): -46.3209 -46.3209 -46.2873 -46.2873 -46.2784 -46.2784 -46.2780 -46.2780 -46.2763 -46.2763 -46.2762 -46.2762 -46.2503 -46.2503 -46.2503 -46.2503 -20.7036 -20.7036 -20.7026 -20.7026 -20.6350 -20.6350 -20.6330 -20.6330 -20.6304 -20.6304 -20.6267 -20.6267 -20.6233 -20.6233 -20.4857 -20.4857 -13.2264 -13.2264 -13.2019 -13.2019 -13.1744 -13.1744 -13.1551 -13.1551 -13.0924 -13.0924 -13.0612 -13.0612 -13.0144 -13.0144 -12.9855 -12.9855 -12.9540 -12.9540 -12.9298 -12.9298 -12.8875 -12.8875 -12.7515 -12.7515 -12.7430 -12.7430 -12.6857 -12.6857 -12.5961 -12.5961 -12.5925 -12.5925 2.2531 2.2531 4.8193 4.8193 9.0255 9.0255 9.2599 9.2599 9.2963 9.2963 9.4273 9.4273 11.0739 11.0739 11.0844 11.0844 12.0089 12.0089 12.1612 12.1612 12.2564 12.2564 12.5067 12.5067 12.7159 12.7159 12.8304 12.8304 13.0382 13.0382 13.1632 13.1632 13.3649 13.3649 13.3856 13.3856 13.4184 13.4184 14.0096 14.0096 14.0690 14.0690 14.1293 14.1293 14.3985 14.3985 14.4602 14.4602 14.6271 14.6271 14.7000 14.7000 14.7669 14.7669 14.8289 14.8289 14.8708 14.8708 14.9006 14.9006 15.2012 15.2012 15.3264 15.3264 15.6775 15.6775 16.1344 16.1344 16.1894 16.1894 16.2007 16.2007 16.8808 16.8808 17.0046 17.0046 17.1454 17.1454 17.2165 17.2165 17.3394 17.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4878 ( 8118 PWs) bands (ev): -46.3078 -46.3078 -46.2915 -46.2915 -46.2844 -46.2844 -46.2808 -46.2808 -46.2682 -46.2682 -46.2682 -46.2682 -46.2584 -46.2584 -46.2584 -46.2584 -20.6814 -20.6814 -20.6801 -20.6801 -20.6538 -20.6538 -20.6511 -20.6511 -20.6318 -20.6318 -20.6280 -20.6280 -20.5863 -20.5863 -20.5308 -20.5308 -13.2282 -13.2282 -13.2103 -13.2103 -13.1894 -13.1894 -13.1503 -13.1503 -13.0833 -13.0833 -13.0700 -13.0700 -12.9868 -12.9868 -12.9647 -12.9647 -12.9367 -12.9367 -12.8845 -12.8845 -12.8305 -12.8305 -12.7969 -12.7969 -12.7433 -12.7433 -12.7135 -12.7135 -12.6491 -12.6491 -12.6147 -12.6147 2.8225 2.8225 3.7155 3.7155 9.7143 9.7143 9.7969 9.7969 9.9787 9.9787 10.3517 10.3517 10.3890 10.3890 10.4425 10.4425 11.8182 11.8182 11.8898 11.8898 12.0211 12.0211 12.7540 12.7540 13.0747 13.0747 13.2170 13.2170 13.2568 13.2568 13.2853 13.2853 13.3813 13.3813 13.4353 13.4353 13.5125 13.5125 13.6270 13.6270 13.9043 13.9043 13.9254 13.9254 14.1269 14.1269 14.2974 14.2974 14.4145 14.4145 14.4676 14.4676 14.4725 14.4725 14.6060 14.6060 14.9609 14.9609 15.0235 15.0235 15.1216 15.1216 15.2003 15.2003 15.6999 15.6999 15.8068 15.8068 16.0642 16.0642 16.4871 16.4871 16.6796 16.6796 16.9177 16.9177 17.1246 17.1246 17.2455 17.2455 17.3586 17.3586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9926 0.5728 0.5728 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 8103 PWs) bands (ev): -46.3217 -46.3217 -46.2944 -46.2944 -46.2881 -46.2881 -46.2834 -46.2834 -46.2667 -46.2667 -46.2643 -46.2643 -46.2500 -46.2500 -46.2490 -46.2490 -20.7076 -20.7076 -20.7036 -20.7036 -20.6686 -20.6686 -20.6609 -20.6609 -20.6201 -20.6201 -20.6179 -20.6179 -20.5758 -20.5758 -20.4838 -20.4838 -13.2181 -13.2181 -13.2085 -13.2085 -13.1938 -13.1938 -13.1394 -13.1394 -13.0930 -13.0930 -13.0695 -13.0695 -13.0024 -13.0024 -12.9915 -12.9915 -12.9608 -12.9608 -12.9148 -12.9148 -12.8942 -12.8942 -12.7758 -12.7758 -12.7326 -12.7326 -12.6810 -12.6810 -12.6184 -12.6184 -12.5611 -12.5611 2.0969 2.0969 5.5661 5.5661 8.0982 8.0982 8.3527 8.3527 9.3400 9.3400 9.9827 9.9827 11.4093 11.4093 11.4783 11.4783 11.5300 11.5300 12.2665 12.2665 12.3514 12.3514 12.4957 12.4957 12.6744 12.6744 12.7913 12.7913 12.8585 12.8585 12.9103 12.9103 13.0679 13.0679 13.3845 13.3845 13.6228 13.6228 13.6839 13.6839 14.1304 14.1304 14.1879 14.1879 14.2340 14.2340 14.4581 14.4581 14.6990 14.6990 14.8439 14.8439 14.8630 14.8630 14.8795 14.8795 15.0017 15.0017 15.0565 15.0565 15.1228 15.1228 15.4727 15.4727 15.6475 15.6475 15.8551 15.8551 16.4621 16.4621 16.8513 16.8513 16.9741 16.9741 17.0135 17.0135 17.1344 17.1344 17.2893 17.2893 17.4950 17.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8695 0.8695 0.1063 0.1063 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2439 ( 8098 PWs) bands (ev): -46.3170 -46.3170 -46.2918 -46.2918 -46.2871 -46.2871 -46.2832 -46.2832 -46.2689 -46.2689 -46.2648 -46.2648 -46.2529 -46.2529 -46.2518 -46.2518 -20.7001 -20.7001 -20.6950 -20.6950 -20.6674 -20.6674 -20.6503 -20.6503 -20.6219 -20.6219 -20.6201 -20.6201 -20.5851 -20.5851 -20.4998 -20.4998 -13.2188 -13.2188 -13.1976 -13.1976 -13.1784 -13.1784 -13.1593 -13.1593 -13.1069 -13.1069 -13.0842 -13.0842 -12.9940 -12.9940 -12.9652 -12.9652 -12.9370 -12.9370 -12.9113 -12.9113 -12.8765 -12.8765 -12.7777 -12.7777 -12.7305 -12.7305 -12.6798 -12.6798 -12.6463 -12.6463 -12.5911 -12.5911 2.2867 2.2867 4.8222 4.8222 8.6005 8.6005 9.1025 9.1025 9.4445 9.4445 10.1780 10.1780 10.9684 10.9684 11.0922 11.0922 11.7575 11.7575 12.0589 12.0589 12.3416 12.3416 12.3910 12.3910 12.7714 12.7714 12.8948 12.8948 12.9786 12.9786 13.0222 13.0222 13.2046 13.2046 13.4439 13.4439 13.5119 13.5119 13.8420 13.8420 14.0713 14.0713 14.2106 14.2106 14.2862 14.2862 14.4368 14.4368 14.5182 14.5182 14.5647 14.5647 14.7306 14.7306 14.8848 14.8848 14.9822 14.9822 15.0056 15.0056 15.2189 15.2189 15.3679 15.3679 15.7607 15.7607 15.8627 15.8627 16.0150 16.0150 16.4065 16.4065 16.6454 16.6454 17.0870 17.0870 17.1598 17.1598 17.4460 17.4460 17.7673 17.7673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9656 0.9656 0.8339 0.8339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4878 ( 8116 PWs) bands (ev): -46.3048 -46.3048 -46.2905 -46.2905 -46.2869 -46.2869 -46.2854 -46.2854 -46.2668 -46.2668 -46.2647 -46.2647 -46.2598 -46.2598 -46.2589 -46.2589 -20.6803 -20.6803 -20.6764 -20.6764 -20.6667 -20.6667 -20.6563 -20.6563 -20.6219 -20.6219 -20.6071 -20.6071 -20.5925 -20.5925 -20.5418 -20.5418 -13.2278 -13.2278 -13.2160 -13.2160 -13.1851 -13.1851 -13.1413 -13.1413 -13.0944 -13.0944 -13.0617 -13.0617 -12.9763 -12.9763 -12.9528 -12.9528 -12.9183 -12.9183 -12.8867 -12.8867 -12.8410 -12.8410 -12.8109 -12.8109 -12.7322 -12.7322 -12.7151 -12.7151 -12.6661 -12.6661 -12.6294 -12.6294 2.8422 2.8422 3.7225 3.7225 9.2812 9.2812 9.7640 9.7640 10.1746 10.1746 10.2932 10.2932 10.7024 10.7024 10.8566 10.8566 11.7462 11.7462 11.8859 11.8859 12.0164 12.0164 12.7507 12.7507 12.9785 12.9785 13.1053 13.1053 13.1704 13.1704 13.2342 13.2342 13.3333 13.3333 13.4691 13.4691 13.4944 13.4944 13.6034 13.6034 13.7924 13.7924 13.8708 13.8708 14.0491 14.0491 14.1725 14.1725 14.2690 14.2690 14.4655 14.4655 14.5132 14.5132 14.5683 14.5683 14.6906 14.6906 14.9662 14.9662 15.1321 15.1321 15.5310 15.5310 15.6136 15.6136 15.7449 15.7449 16.2294 16.2294 16.4275 16.4275 16.6291 16.6291 16.7496 16.7496 16.8523 16.8523 17.2437 17.2437 17.4480 17.4480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9891 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 8118 PWs) bands (ev): -46.3102 -46.3102 -46.3100 -46.3100 -46.2869 -46.2869 -46.2866 -46.2866 -46.2574 -46.2574 -46.2574 -46.2574 -46.2546 -46.2546 -46.2545 -46.2545 -20.6945 -20.6945 -20.6942 -20.6942 -20.6842 -20.6842 -20.6832 -20.6832 -20.6176 -20.6176 -20.6173 -20.6173 -20.5243 -20.5243 -20.5232 -20.5232 -13.2058 -13.2058 -13.1964 -13.1964 -13.1791 -13.1791 -13.1771 -13.1771 -13.1039 -13.1039 -13.0997 -13.0997 -13.0001 -13.0001 -12.9969 -12.9969 -12.9017 -12.9017 -12.8900 -12.8900 -12.8435 -12.8435 -12.8325 -12.8325 -12.7097 -12.7097 -12.6955 -12.6955 -12.6188 -12.6188 -12.6085 -12.6085 2.1375 2.1375 5.5714 5.5714 8.0613 8.0613 8.1471 8.1471 9.4755 9.4755 10.5442 10.5442 10.9817 10.9817 11.3377 11.3377 11.5327 11.5327 12.0373 12.0373 12.4411 12.4411 12.5486 12.5486 12.7314 12.7314 12.7322 12.7322 12.8136 12.8136 12.8896 12.8896 12.9298 12.9298 13.3263 13.3263 13.5784 13.5784 13.6664 13.6664 13.8741 13.8741 13.9925 13.9925 14.5032 14.5032 14.5253 14.5253 14.7776 14.7776 14.9803 14.9803 14.9945 14.9945 15.0107 15.0107 15.0876 15.0876 15.1506 15.1506 15.2508 15.2508 15.4005 15.4005 15.5401 15.5401 15.8435 15.8435 16.2971 16.2971 16.7136 16.7136 16.8978 16.8978 16.9943 16.9943 16.9944 16.9944 17.3862 17.3862 17.5324 17.5324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9699 0.9699 0.9189 0.9189 0.7746 0.7746 0.0120 0.0120 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2439 ( 8114 PWs) bands (ev): -46.3064 -46.3064 -46.3062 -46.3062 -46.2863 -46.2863 -46.2860 -46.2860 -46.2600 -46.2600 -46.2599 -46.2599 -46.2565 -46.2565 -46.2564 -46.2564 -20.6899 -20.6899 -20.6891 -20.6891 -20.6755 -20.6755 -20.6737 -20.6737 -20.6194 -20.6194 -20.6185 -20.6185 -20.5379 -20.5379 -20.5361 -20.5361 -13.2157 -13.2157 -13.1965 -13.1965 -13.1622 -13.1622 -13.1558 -13.1558 -13.1289 -13.1289 -13.1171 -13.1171 -12.9764 -12.9764 -12.9456 -12.9456 -12.9185 -12.9185 -12.8934 -12.8934 -12.8300 -12.8300 -12.8208 -12.8208 -12.7292 -12.7292 -12.7091 -12.7091 -12.6444 -12.6444 -12.6151 -12.6151 2.3209 2.3209 4.8250 4.8250 8.3309 8.3309 9.1849 9.1849 9.5379 9.5379 10.7698 10.7698 10.8037 10.8037 11.1174 11.1174 11.4256 11.4256 11.9927 11.9927 12.0355 12.0355 12.6765 12.6765 12.7984 12.7984 12.8311 12.8311 12.8932 12.8932 12.9863 12.9863 13.2811 13.2811 13.3273 13.3273 13.5562 13.5562 13.5738 13.5738 13.9582 13.9582 14.1950 14.1950 14.4085 14.4085 14.4603 14.4603 14.5494 14.5494 14.6094 14.6094 14.6625 14.6625 14.8249 14.8249 15.0182 15.0182 15.0518 15.0518 15.4192 15.4192 15.4412 15.4412 15.6064 15.6064 15.7617 15.7617 16.1464 16.1464 16.2311 16.2311 16.6986 16.6986 16.8125 16.8125 17.1476 17.1476 17.5469 17.5469 17.7368 17.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6656 0.6656 0.1442 0.1442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4878 ( 8140 PWs) bands (ev): -46.2969 -46.2969 -46.2968 -46.2968 -46.2880 -46.2880 -46.2880 -46.2880 -46.2634 -46.2634 -46.2632 -46.2632 -46.2608 -46.2608 -46.2608 -46.2608 -20.6779 -20.6779 -20.6763 -20.6763 -20.6674 -20.6674 -20.6654 -20.6654 -20.6083 -20.6083 -20.6063 -20.6063 -20.5722 -20.5722 -20.5697 -20.5697 -13.2231 -13.2231 -13.2133 -13.2133 -13.1824 -13.1824 -13.1717 -13.1717 -13.0695 -13.0695 -13.0437 -13.0437 -12.9788 -12.9788 -12.9404 -12.9404 -12.9115 -12.9115 -12.8796 -12.8796 -12.8493 -12.8493 -12.8287 -12.8287 -12.7292 -12.7292 -12.7052 -12.7052 -12.6814 -12.6814 -12.6518 -12.6518 2.8620 2.8620 3.7294 3.7294 9.0903 9.0903 9.7688 9.7688 10.1675 10.1675 10.2305 10.2305 11.0796 11.0796 11.3518 11.3518 11.6001 11.6001 11.7394 11.7394 11.9296 11.9296 12.9467 12.9467 12.9721 12.9721 12.9819 12.9819 13.0304 13.0304 13.1064 13.1064 13.2656 13.2656 13.4056 13.4056 13.4215 13.4215 13.6367 13.6367 13.6463 13.6463 13.7163 13.7163 14.1002 14.1002 14.1288 14.1288 14.2994 14.2994 14.3562 14.3562 14.3960 14.3960 14.6430 14.6430 14.7113 14.7113 14.9844 14.9844 15.1398 15.1398 15.5351 15.5351 15.7870 15.7870 15.9242 15.9242 15.9815 15.9815 16.0126 16.0126 16.3380 16.3380 16.4214 16.4214 17.4186 17.4186 17.5079 17.5079 17.6297 17.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9598 0.9598 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 8093 PWs) bands (ev): -46.3184 -46.3184 -46.3004 -46.3004 -46.2873 -46.2873 -46.2794 -46.2794 -46.2731 -46.2731 -46.2559 -46.2559 -46.2559 -46.2559 -46.2472 -46.2472 -20.7116 -20.7116 -20.6896 -20.6896 -20.6891 -20.6891 -20.6516 -20.6516 -20.6192 -20.6192 -20.6185 -20.6185 -20.5618 -20.5618 -20.4965 -20.4965 -13.2085 -13.2085 -13.2074 -13.2074 -13.1881 -13.1881 -13.1639 -13.1639 -13.0756 -13.0756 -13.0737 -13.0737 -13.0061 -13.0061 -12.9820 -12.9820 -12.9370 -12.9370 -12.9097 -12.9097 -12.8946 -12.8946 -12.7895 -12.7895 -12.7415 -12.7415 -12.6660 -12.6660 -12.6500 -12.6500 -12.5645 -12.5645 2.1311 2.1311 5.5699 5.5699 8.1378 8.1378 8.3984 8.3984 8.9168 8.9168 10.5355 10.5355 11.2659 11.2659 11.4239 11.4239 11.5321 11.5321 12.1328 12.1328 12.2657 12.2657 12.5028 12.5028 12.6233 12.6233 12.7310 12.7310 12.7721 12.7721 12.8146 12.8146 13.1408 13.1408 13.4519 13.4519 13.5817 13.5817 13.6517 13.6517 13.9779 13.9779 14.1841 14.1841 14.2390 14.2390 14.4473 14.4473 14.7949 14.7949 14.9362 14.9362 14.9876 14.9876 15.0277 15.0277 15.0469 15.0469 15.1056 15.1056 15.1618 15.1618 15.4468 15.4468 15.4684 15.4684 15.9596 15.9596 16.5273 16.5273 16.7631 16.7631 16.8012 16.8012 16.9681 16.9681 17.1399 17.1399 17.3612 17.3612 17.5450 17.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9496 0.9496 0.4970 0.4970 0.1941 0.1941 0.0032 0.0032 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2439 ( 8099 PWs) bands (ev): -46.3140 -46.3140 -46.2976 -46.2976 -46.2863 -46.2863 -46.2770 -46.2770 -46.2763 -46.2763 -46.2582 -46.2582 -46.2579 -46.2579 -46.2503 -46.2503 -20.7030 -20.7030 -20.6845 -20.6845 -20.6817 -20.6817 -20.6384 -20.6384 -20.6277 -20.6277 -20.6211 -20.6211 -20.5717 -20.5717 -20.5116 -20.5116 -13.2084 -13.2084 -13.1992 -13.1992 -13.1872 -13.1872 -13.1556 -13.1556 -13.0940 -13.0940 -13.0830 -13.0830 -12.9889 -12.9889 -12.9671 -12.9671 -12.9346 -12.9346 -12.9007 -12.9007 -12.8734 -12.8734 -12.7978 -12.7978 -12.7298 -12.7298 -12.6868 -12.6868 -12.6626 -12.6626 -12.5889 -12.5889 2.3155 2.3155 4.8242 4.8242 8.6389 8.6389 9.0846 9.0846 9.1706 9.1706 10.6300 10.6300 10.9223 10.9223 11.0629 11.0629 11.8437 11.8437 11.9839 11.9839 12.2474 12.2474 12.2703 12.2703 12.7752 12.7752 12.8099 12.8099 12.8917 12.8917 12.9365 12.9365 13.2538 13.2538 13.4275 13.4275 13.5924 13.5924 13.8049 13.8049 14.0204 14.0204 14.1492 14.1492 14.1741 14.1741 14.4410 14.4410 14.5129 14.5129 14.5753 14.5753 14.7421 14.7421 14.8640 14.8640 14.9523 14.9523 15.1012 15.1012 15.3929 15.3929 15.4764 15.4764 15.5424 15.5424 15.9293 15.9293 16.2068 16.2068 16.3123 16.3123 16.5919 16.5919 17.0181 17.0181 17.0978 17.0978 17.5606 17.5606 17.7894 17.7894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4878 ( 8112 PWs) bands (ev): -46.3025 -46.3025 -46.2920 -46.2920 -46.2869 -46.2869 -46.2858 -46.2858 -46.2683 -46.2683 -46.2622 -46.2622 -46.2617 -46.2617 -46.2584 -46.2584 -20.6803 -20.6803 -20.6744 -20.6744 -20.6703 -20.6703 -20.6515 -20.6515 -20.6187 -20.6187 -20.6044 -20.6044 -20.5921 -20.5921 -20.5510 -20.5510 -13.2252 -13.2252 -13.2080 -13.2080 -13.1734 -13.1734 -13.1274 -13.1274 -13.1015 -13.1015 -13.0708 -13.0708 -12.9854 -12.9854 -12.9355 -12.9355 -12.9133 -12.9133 -12.9003 -12.9003 -12.8490 -12.8490 -12.8210 -12.8210 -12.7262 -12.7262 -12.7111 -12.7111 -12.6745 -12.6745 -12.6357 -12.6357 2.8587 2.8587 3.7279 3.7279 9.2993 9.2993 9.5870 9.5870 10.1735 10.1735 10.2619 10.2619 10.9486 10.9486 11.0139 11.0139 11.5170 11.5170 12.0783 12.0783 12.2732 12.2732 12.5803 12.5803 12.9473 12.9473 13.0058 13.0058 13.1045 13.1045 13.2112 13.2112 13.2402 13.2402 13.3603 13.3603 13.4281 13.4281 13.5542 13.5542 13.7920 13.7920 13.9166 13.9166 14.0052 14.0052 14.0416 14.0416 14.1279 14.1279 14.2961 14.2961 14.6386 14.6386 14.7298 14.7298 14.8712 14.8712 14.9811 14.9811 15.1811 15.1811 15.4226 15.4226 15.8047 15.8047 15.8953 15.8953 15.9943 15.9943 16.3368 16.3368 16.4528 16.4528 16.5011 16.5011 17.0499 17.0499 17.3137 17.3137 17.6334 17.6334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9681 0.9681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 8076 PWs) bands (ev): -46.3101 -46.3101 -46.3100 -46.3100 -46.2844 -46.2844 -46.2839 -46.2839 -46.2653 -46.2653 -46.2650 -46.2650 -46.2495 -46.2495 -46.2493 -46.2493 -20.7066 -20.7066 -20.7056 -20.7056 -20.6680 -20.6680 -20.6661 -20.6661 -20.6178 -20.6178 -20.6167 -20.6167 -20.5304 -20.5304 -20.5263 -20.5263 -13.2089 -13.2089 -13.2017 -13.2017 -13.1842 -13.1842 -13.1644 -13.1644 -13.0804 -13.0804 -13.0744 -13.0744 -13.0096 -13.0096 -12.9871 -12.9871 -12.9093 -12.9093 -12.9028 -12.9028 -12.8469 -12.8469 -12.8289 -12.8289 -12.7359 -12.7359 -12.7291 -12.7291 -12.6121 -12.6121 -12.5855 -12.5855 2.1661 2.1661 5.5738 5.5738 8.1713 8.1713 8.2931 8.2931 8.9445 8.9445 10.5219 10.5219 11.2639 11.2639 11.4336 11.4336 11.5440 11.5440 12.0644 12.0644 12.3397 12.3397 12.3841 12.3841 12.5933 12.5933 12.6087 12.6087 12.7191 12.7191 12.8614 12.8614 13.2487 13.2487 13.3390 13.3390 13.5976 13.5976 13.6830 13.6830 13.9424 13.9424 13.9815 13.9815 14.2811 14.2811 14.3401 14.3401 14.8663 14.8663 14.9817 14.9817 15.0072 15.0072 15.1032 15.1032 15.1393 15.1393 15.1923 15.1923 15.2835 15.2835 15.4251 15.4251 15.6438 15.6438 16.0012 16.0012 16.3088 16.3088 16.5015 16.5015 16.6547 16.6547 16.9471 16.9471 17.1868 17.1868 17.4095 17.4095 17.5661 17.5661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9667 0.9667 0.8167 0.8167 0.0038 0.0038 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2439 ( 8098 PWs) bands (ev): -46.3064 -46.3064 -46.3063 -46.3063 -46.2835 -46.2835 -46.2831 -46.2831 -46.2671 -46.2671 -46.2667 -46.2667 -46.2524 -46.2524 -46.2521 -46.2521 -20.6989 -20.6989 -20.6979 -20.6979 -20.6599 -20.6599 -20.6579 -20.6579 -20.6220 -20.6220 -20.6209 -20.6209 -20.5431 -20.5431 -20.5390 -20.5390 -13.2091 -13.2091 -13.2034 -13.2034 -13.1759 -13.1759 -13.1394 -13.1394 -13.1023 -13.1023 -13.0913 -13.0913 -12.9801 -12.9801 -12.9609 -12.9609 -12.9241 -12.9241 -12.8979 -12.8979 -12.8445 -12.8445 -12.8302 -12.8302 -12.7406 -12.7406 -12.7286 -12.7286 -12.6324 -12.6324 -12.6007 -12.6007 2.3448 2.3448 4.8261 4.8261 8.5314 8.5314 9.1138 9.1138 9.2286 9.2286 10.5548 10.5548 11.0185 11.0185 11.1976 11.1976 11.5969 11.5969 12.0084 12.0084 12.2124 12.2124 12.5497 12.5497 12.5797 12.5797 12.7110 12.7110 12.7900 12.7900 12.9290 12.9290 13.3973 13.3973 13.4681 13.4681 13.6407 13.6407 13.6707 13.6707 13.8747 13.8747 14.0508 14.0508 14.1686 14.1686 14.2815 14.2815 14.4734 14.4734 14.6473 14.6473 14.7871 14.7871 14.9431 14.9431 15.0395 15.0395 15.2654 15.2654 15.3721 15.3721 15.4168 15.4168 15.6315 15.6315 15.9753 15.9753 16.1969 16.1969 16.3008 16.3008 16.5959 16.5959 16.6331 16.6331 17.1060 17.1060 17.5787 17.5787 17.7691 17.7691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.2933 0.2933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4878 ( 8110 PWs) bands (ev): -46.2969 -46.2969 -46.2969 -46.2969 -46.2867 -46.2867 -46.2867 -46.2867 -46.2664 -46.2664 -46.2659 -46.2659 -46.2594 -46.2594 -46.2590 -46.2590 -20.6797 -20.6797 -20.6785 -20.6785 -20.6591 -20.6591 -20.6576 -20.6576 -20.6116 -20.6116 -20.6090 -20.6090 -20.5754 -20.5754 -20.5717 -20.5717 -13.2153 -13.2153 -13.1953 -13.1953 -13.1702 -13.1702 -13.1482 -13.1482 -13.0830 -13.0830 -13.0578 -13.0578 -12.9876 -12.9876 -12.9580 -12.9580 -12.9133 -12.9133 -12.8924 -12.8924 -12.8522 -12.8522 -12.8350 -12.8350 -12.7230 -12.7230 -12.7067 -12.7067 -12.6763 -12.6763 -12.6466 -12.6466 2.8752 2.8752 3.7332 3.7332 9.2349 9.2349 9.5856 9.5856 10.1971 10.1971 10.2429 10.2429 11.0060 11.0060 11.2049 11.2049 11.3487 11.3487 12.1467 12.1467 12.3839 12.3839 12.7829 12.7829 12.8608 12.8608 12.9499 12.9499 12.9973 12.9973 13.0592 13.0592 13.1502 13.1502 13.4554 13.4554 13.4844 13.4844 13.6344 13.6344 13.6539 13.6539 13.7367 13.7367 13.9528 13.9528 13.9838 13.9838 14.1079 14.1079 14.2270 14.2270 14.5316 14.5316 14.7757 14.7757 14.9132 14.9132 15.0502 15.0502 15.3907 15.3907 15.6696 15.6696 15.7235 15.7235 15.8729 15.8729 16.0284 16.0284 16.0554 16.0554 16.1756 16.1756 16.3109 16.3109 17.2783 17.2783 17.3196 17.3196 17.6453 17.6453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1593 0.1593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 8124 PWs) bands (ev): -46.3100 -46.3100 -46.3100 -46.3100 -46.2799 -46.2799 -46.2790 -46.2790 -46.2721 -46.2721 -46.2721 -46.2721 -46.2474 -46.2474 -46.2471 -46.2471 -20.7125 -20.7125 -20.7113 -20.7113 -20.6578 -20.6578 -20.6554 -20.6554 -20.6183 -20.6183 -20.6163 -20.6163 -20.5366 -20.5366 -20.5303 -20.5303 -13.2143 -13.2143 -13.2092 -13.2092 -13.1769 -13.1769 -13.1552 -13.1552 -13.0553 -13.0553 -13.0480 -13.0480 -13.0115 -13.0115 -12.9683 -12.9683 -12.9585 -12.9585 -12.9114 -12.9114 -12.8279 -12.8279 -12.8171 -12.8171 -12.7783 -12.7783 -12.7584 -12.7584 -12.6039 -12.6039 -12.5722 -12.5722 2.1952 2.1952 5.5761 5.5761 8.2194 8.2194 8.5478 8.5478 8.6842 8.6842 9.9902 9.9902 11.5515 11.5515 11.5520 11.5520 11.9257 11.9257 12.0001 12.0001 12.0411 12.0411 12.2081 12.2081 12.4815 12.4815 12.6790 12.6790 12.6951 12.6951 12.8784 12.8784 13.1574 13.1574 13.6999 13.6999 13.7505 13.7505 13.9508 13.9508 13.9863 13.9863 13.9940 13.9940 14.0659 14.0659 14.0936 14.0936 14.3209 14.3209 14.9541 14.9541 15.0329 15.0329 15.1370 15.1370 15.2238 15.2238 15.3090 15.3090 15.3628 15.3628 15.6334 15.6334 15.6525 15.6525 15.9917 15.9917 16.1400 16.1400 16.4948 16.4948 16.5488 16.5488 16.9004 16.9004 17.0648 17.0648 17.7071 17.7071 17.7622 17.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.4018 0.4018 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2439 ( 8084 PWs) bands (ev): -46.3064 -46.3064 -46.3064 -46.3064 -46.2768 -46.2768 -46.2759 -46.2759 -46.2757 -46.2757 -46.2757 -46.2757 -46.2505 -46.2505 -46.2501 -46.2501 -20.7037 -20.7037 -20.7023 -20.7023 -20.6463 -20.6463 -20.6436 -20.6436 -20.6273 -20.6273 -20.6253 -20.6253 -20.5482 -20.5482 -20.5424 -20.5424 -13.2094 -13.2094 -13.2044 -13.2044 -13.1756 -13.1756 -13.1292 -13.1292 -13.0682 -13.0682 -13.0672 -13.0672 -12.9850 -12.9850 -12.9610 -12.9610 -12.9591 -12.9591 -12.9083 -12.9083 -12.8543 -12.8543 -12.8343 -12.8343 -12.7503 -12.7503 -12.7447 -12.7447 -12.6234 -12.6234 -12.5897 -12.5897 2.3691 2.3691 4.8273 4.8273 8.7646 8.7646 8.8904 8.8904 9.2742 9.2742 10.1623 10.1623 11.0956 11.0956 11.1224 11.1224 12.0112 12.0112 12.1256 12.1256 12.3033 12.3033 12.3537 12.3537 12.4234 12.4234 12.7178 12.7178 12.7502 12.7502 12.8412 12.8412 13.4916 13.4916 13.5416 13.5416 13.7048 13.7048 13.8530 13.8530 13.8580 13.8580 14.0041 14.0041 14.0956 14.0956 14.1426 14.1426 14.1531 14.1531 14.7466 14.7466 14.7505 14.7505 14.9064 14.9064 15.1417 15.1417 15.1529 15.1529 15.3873 15.3873 15.7434 15.7434 15.7946 15.7946 15.9618 15.9618 16.1476 16.1476 16.2815 16.2815 16.4611 16.4611 16.4662 16.4662 17.0257 17.0257 17.4743 17.4743 17.8835 17.8835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4878 ( 8092 PWs) bands (ev): -46.2969 -46.2969 -46.2969 -46.2969 -46.2852 -46.2852 -46.2852 -46.2852 -46.2687 -46.2687 -46.2680 -46.2680 -46.2586 -46.2586 -46.2581 -46.2581 -20.6805 -20.6805 -20.6790 -20.6790 -20.6514 -20.6514 -20.6496 -20.6496 -20.6161 -20.6161 -20.6125 -20.6125 -20.5788 -20.5788 -20.5740 -20.5740 -13.1908 -13.1908 -13.1766 -13.1766 -13.1755 -13.1755 -13.1261 -13.1261 -13.0693 -13.0693 -13.0688 -13.0688 -13.0156 -13.0156 -12.9999 -12.9999 -12.9106 -12.9106 -12.8916 -12.8916 -12.8544 -12.8544 -12.8435 -12.8435 -12.7174 -12.7174 -12.7091 -12.7091 -12.6718 -12.6718 -12.6420 -12.6420 2.8886 2.8886 3.7371 3.7371 9.3789 9.3789 9.4775 9.4775 10.2499 10.2499 10.3129 10.3129 10.6369 10.6369 11.1882 11.1882 11.2985 11.2985 12.5118 12.5118 12.7129 12.7129 12.7508 12.7508 12.8072 12.8072 12.8566 12.8566 12.9218 12.9218 12.9869 12.9869 12.9936 12.9936 13.5948 13.5948 13.6056 13.6056 13.6159 13.6159 13.6448 13.6448 13.8265 13.8265 13.8694 13.8694 13.8794 13.8794 13.9231 13.9231 14.0719 14.0719 14.6992 14.6992 14.7561 14.7561 15.0920 15.0920 15.1161 15.1161 15.5080 15.5080 15.7168 15.7168 15.7922 15.7922 15.8584 15.8584 15.9431 15.9431 16.0740 16.0740 16.1552 16.1552 16.2324 16.2324 16.8008 16.8008 16.9697 16.9697 17.5568 17.5568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0087 0.0087 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.0275 ev ! total energy = -1152.35172164 Ry Harris-Foulkes estimate = -1152.35172165 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -126.27567348 Ry hartree contribution = 130.19569457 Ry xc contribution = -403.41338797 Ry ewald contribution = -752.85744151 Ry smearing contrib. (-TS) = -0.00091326 Ry convergence has been achieved in 15 iterations Writing output data file Hf4FeP.save init_run : 7.11s CPU 7.24s WALL ( 1 calls) electrons : 241.44s CPU 243.39s WALL ( 1 calls) Called by init_run: wfcinit : 6.60s CPU 6.66s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 208.08s CPU 209.62s WALL ( 15 calls) sum_band : 30.74s CPU 31.09s WALL ( 15 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.09s WALL ( 16 calls) newd : 2.50s CPU 2.51s WALL ( 16 calls) mix_rho : 0.08s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.22s WALL ( 558 calls) cegterg : 204.08s CPU 205.56s WALL ( 270 calls) Called by sum_band: sum_band:bec : 4.02s CPU 3.98s WALL ( 270 calls) addusdens : 0.93s CPU 0.93s WALL ( 15 calls) Called by *egterg: h_psi : 124.21s CPU 125.73s WALL ( 1106 calls) s_psi : 12.30s CPU 12.34s WALL ( 1106 calls) g_psi : 0.09s CPU 0.08s WALL ( 818 calls) cdiaghg : 58.58s CPU 58.82s WALL ( 1088 calls) cegterg:over : 6.41s CPU 6.37s WALL ( 818 calls) cegterg:upda : 3.29s CPU 3.24s WALL ( 818 calls) cegterg:last : 1.56s CPU 1.56s WALL ( 270 calls) cdiaghg:chol : 2.12s CPU 2.22s WALL ( 1088 calls) cdiaghg:inve : 1.86s CPU 1.83s WALL ( 1088 calls) cdiaghg:para : 4.72s CPU 4.89s WALL ( 2176 calls) Called by h_psi: h_psi:vloc : 105.71s CPU 107.14s WALL ( 1106 calls) h_psi:vnl : 18.36s CPU 18.43s WALL ( 1106 calls) add_vuspsi : 9.47s CPU 9.59s WALL ( 1106 calls) General routines calbec : 12.42s CPU 12.41s WALL ( 1376 calls) fft : 0.32s CPU 0.32s WALL ( 480 calls) ffts : 0.04s CPU 0.06s WALL ( 124 calls) fftw : 125.02s CPU 126.74s WALL ( 470948 calls) interpolate : 0.14s CPU 0.14s WALL ( 124 calls) Parallel routines fft_scatter : 100.26s CPU 101.56s WALL ( 471552 calls) PWSCF : 4m18.98s CPU 4m24.35s WALL This run was terminated on: 20:42: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=