Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:14:52 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 77 53 15 2545 1464 223 Max 78 54 16 2550 1480 228 Sum 2801 1941 553 91729 53005 8093 bravais-lattice index = 14 lattice parameter (alat) = 11.5292 a.u. unit-cell volume = 1257.4462 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 265.0000 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)= 11.529218 celldm(2)= 1.000000 celldm(3)= 0.820521 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 0.820521 ) 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 1.218738 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Ta 13.00 180.94790 Ta( 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 ) ( 0.4102606 ) 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 ) ( 0.4102606 ) 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 ) ( 0.4102606 ) 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 ) ( 0.4102606 ) 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 ) ( 0.4102606 ) 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 ) ( 0.4102606 ) 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 ) ( 0.4102606 ) 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 ) ( 0.4102606 ) 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 0.2437475), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4874950), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2437475), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4874950), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2437475), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4874950), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2437475), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4874950), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2437475), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4874950), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2437475), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4874950), 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: 91729 G-vectors FFT dimensions: ( 60, 60, 50) Smooth grid: 53005 G-vectors FFT dimensions: ( 50, 50, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 380, 156) NL pseudopotentials 1.18 Mb ( 190, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2550) G-vector shells 0.01 Mb ( 1183) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.62 Mb ( 380, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 1.94 Mb ( 408, 2, 156) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 129.99199, renormalised to 130.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 63.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 19.3 secs total energy = -1273.86258964 Ry Harris-Foulkes estimate = -1276.12119981 Ry estimated scf accuracy < 2.71163785 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 5.9 total cpu time spent up to now is 42.4 secs total energy = -1270.99728255 Ry Harris-Foulkes estimate = -1288.76170603 Ry estimated scf accuracy < 103.95560338 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 5.0 total cpu time spent up to now is 62.9 secs total energy = -1275.73571380 Ry Harris-Foulkes estimate = -1275.78398140 Ry estimated scf accuracy < 0.07496590 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-05, avg # of iterations = 4.5 total cpu time spent up to now is 79.7 secs total energy = -1275.70282366 Ry Harris-Foulkes estimate = -1275.82934672 Ry estimated scf accuracy < 0.75294682 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-05, avg # of iterations = 3.2 total cpu time spent up to now is 93.3 secs total energy = -1275.75655446 Ry Harris-Foulkes estimate = -1275.77948601 Ry estimated scf accuracy < 0.20493990 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-05, avg # of iterations = 2.3 total cpu time spent up to now is 103.6 secs total energy = -1275.77048394 Ry Harris-Foulkes estimate = -1275.77644730 Ry estimated scf accuracy < 0.10037479 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 112.3 secs total energy = -1275.77237089 Ry Harris-Foulkes estimate = -1275.77282185 Ry estimated scf accuracy < 0.00600203 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-06, avg # of iterations = 2.5 total cpu time spent up to now is 122.2 secs total energy = -1275.77270327 Ry Harris-Foulkes estimate = -1275.77275819 Ry estimated scf accuracy < 0.00043457 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-07, avg # of iterations = 3.4 total cpu time spent up to now is 133.6 secs total energy = -1275.77277398 Ry Harris-Foulkes estimate = -1275.77278892 Ry estimated scf accuracy < 0.00022084 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 1.1 total cpu time spent up to now is 142.7 secs total energy = -1275.77278247 Ry Harris-Foulkes estimate = -1275.77278255 Ry estimated scf accuracy < 0.00000041 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 4.8 total cpu time spent up to now is 160.3 secs total energy = -1275.77278416 Ry Harris-Foulkes estimate = -1275.77278420 Ry estimated scf accuracy < 0.00000083 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 1.0 total cpu time spent up to now is 169.0 secs total energy = -1275.77278416 Ry Harris-Foulkes estimate = -1275.77278417 Ry estimated scf accuracy < 0.00000024 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.0 total cpu time spent up to now is 177.8 secs total energy = -1275.77278416 Ry Harris-Foulkes estimate = -1275.77278416 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-11, avg # of iterations = 3.4 total cpu time spent up to now is 188.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6677 PWs) bands (ev): -49.3485 -49.3485 -49.3034 -49.3034 -49.2926 -49.2926 -49.2926 -49.2926 -49.2897 -49.2897 -49.2857 -49.2857 -49.2544 -49.2544 -49.2544 -49.2544 -22.2934 -22.2934 -22.2922 -22.2922 -22.2236 -22.2236 -22.2093 -22.2093 -22.1958 -22.1958 -22.1929 -22.1929 -22.1887 -22.1887 -22.0265 -22.0265 -13.8469 -13.8469 -13.8390 -13.8390 -13.7997 -13.7997 -13.7066 -13.7066 -13.6930 -13.6930 -13.6514 -13.6514 -13.6386 -13.6386 -13.6069 -13.6069 -13.5689 -13.5689 -13.5630 -13.5630 -13.5027 -13.5027 -13.3153 -13.3153 -13.2801 -13.2801 -13.2786 -13.2786 -13.1277 -13.1277 -13.0704 -13.0704 4.0787 4.0787 8.1542 8.1542 10.0001 10.0001 11.2517 11.2517 11.3641 11.3641 11.4320 11.4320 13.6878 13.6878 13.7068 13.7068 14.2931 14.2931 14.4002 14.4002 14.6710 14.6710 14.7827 14.7827 14.9342 14.9342 15.1134 15.1134 15.2654 15.2654 15.5194 15.5194 15.6184 15.6184 15.6718 15.6718 15.9760 15.9760 16.1290 16.1290 16.2163 16.2163 16.6539 16.6539 16.6622 16.6622 16.7385 16.7385 16.7546 16.7546 16.7785 16.7785 17.1622 17.1622 17.2381 17.2381 17.6746 17.6746 17.8117 17.8117 17.8515 17.8515 17.9112 17.9112 17.9943 17.9943 18.0766 18.0766 18.1367 18.1367 18.8375 18.8375 19.0644 19.0644 19.5721 19.5721 19.7738 19.7738 19.7837 19.7837 19.9532 19.9532 19.9955 19.9955 20.0101 20.0101 20.1288 20.1288 20.1798 20.1798 20.6624 20.6624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9053 0.9053 0.1034 0.1034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2437 ( 6617 PWs) bands (ev): -49.3425 -49.3425 -49.3020 -49.3020 -49.2916 -49.2916 -49.2910 -49.2910 -49.2889 -49.2889 -49.2889 -49.2889 -49.2580 -49.2580 -49.2580 -49.2580 -22.2840 -22.2840 -22.2827 -22.2827 -22.2085 -22.2085 -22.2062 -22.2062 -22.2032 -22.2032 -22.1991 -22.1991 -22.1949 -22.1949 -22.0450 -22.0450 -13.8391 -13.8391 -13.8249 -13.8249 -13.7922 -13.7922 -13.7668 -13.7668 -13.7020 -13.7020 -13.6769 -13.6769 -13.6182 -13.6182 -13.5868 -13.5868 -13.5455 -13.5455 -13.5098 -13.5098 -13.4853 -13.4853 -13.3263 -13.3263 -13.3018 -13.3018 -13.2437 -13.2437 -13.1359 -13.1359 -13.1325 -13.1325 4.2970 4.2970 7.1910 7.1910 11.1820 11.1820 11.3949 11.3949 11.5509 11.5509 11.6672 11.6672 13.2302 13.2302 13.2614 13.2614 14.2556 14.2556 14.5293 14.5293 14.6294 14.6294 14.7164 14.7164 14.9793 14.9793 15.1249 15.1249 15.2842 15.2842 15.5993 15.5993 15.7173 15.7173 15.8385 15.8385 15.8478 15.8478 16.1703 16.1703 16.3079 16.3079 16.6474 16.6474 16.8852 16.8852 16.9133 16.9133 16.9348 16.9348 16.9768 16.9768 17.0294 17.0294 17.0556 17.0556 17.4599 17.4599 17.4851 17.4851 17.5372 17.5372 17.7541 17.7541 17.9430 17.9430 18.4954 18.4954 18.5237 18.5237 18.5348 18.5348 18.9744 18.9744 19.2878 19.2878 19.4826 19.4826 19.6208 19.6208 19.9506 19.9506 20.0090 20.0090 20.2185 20.2185 20.2739 20.2739 20.3219 20.3219 20.4974 20.4974 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4875 ( 6652 PWs) bands (ev): -49.3268 -49.3268 -49.3075 -49.3075 -49.2986 -49.2986 -49.2944 -49.2944 -49.2794 -49.2794 -49.2794 -49.2794 -49.2675 -49.2675 -49.2675 -49.2675 -22.2596 -22.2596 -22.2577 -22.2577 -22.2295 -22.2295 -22.2259 -22.2259 -22.2052 -22.2052 -22.2003 -22.2003 -22.1548 -22.1548 -22.0938 -22.0938 -13.8462 -13.8462 -13.8284 -13.8284 -13.8136 -13.8136 -13.7767 -13.7767 -13.6924 -13.6924 -13.6819 -13.6819 -13.5796 -13.5796 -13.5464 -13.5464 -13.5220 -13.5220 -13.4657 -13.4657 -13.4240 -13.4240 -13.3851 -13.3851 -13.3047 -13.3047 -13.2614 -13.2614 -13.2002 -13.2002 -13.1604 -13.1604 4.9308 4.9308 5.9269 5.9269 11.8177 11.8177 11.9220 11.9220 12.4430 12.4430 12.4750 12.4750 12.5379 12.5379 12.7792 12.7792 14.0037 14.0037 14.0811 14.0811 14.3061 14.3061 15.0660 15.0660 15.4238 15.4238 15.5934 15.5934 15.6566 15.6566 15.6865 15.6865 15.7035 15.7035 15.8317 15.8317 15.9554 15.9554 16.1468 16.1468 16.3085 16.3085 16.3619 16.3619 16.4835 16.4835 16.6240 16.6240 16.6655 16.6655 16.7425 16.7425 16.8237 16.8237 16.9876 16.9876 17.3442 17.3442 17.4934 17.4934 17.6137 17.6137 17.7719 17.7719 17.9345 17.9345 18.1407 18.1407 18.2806 18.2806 18.7884 18.7884 18.8809 18.8809 19.2741 19.2741 19.4791 19.4791 19.6152 19.6152 19.8436 19.8436 20.0341 20.0341 20.1224 20.1224 20.1368 20.1368 20.3048 20.3048 20.4581 20.4581 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0788 0.0788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6621 PWs) bands (ev): -49.3434 -49.3434 -49.3106 -49.3106 -49.3029 -49.3029 -49.2974 -49.2974 -49.2777 -49.2777 -49.2746 -49.2746 -49.2577 -49.2577 -49.2564 -49.2564 -22.2884 -22.2884 -22.2840 -22.2840 -22.2454 -22.2454 -22.2367 -22.2367 -22.1915 -22.1915 -22.1894 -22.1894 -22.1433 -22.1433 -22.0427 -22.0427 -13.8385 -13.8385 -13.8200 -13.8200 -13.8070 -13.8070 -13.7469 -13.7469 -13.7052 -13.7052 -13.6861 -13.6861 -13.6051 -13.6051 -13.5911 -13.5911 -13.5675 -13.5675 -13.5132 -13.5132 -13.4791 -13.4791 -13.3467 -13.3467 -13.2964 -13.2964 -13.2313 -13.2313 -13.1629 -13.1629 -13.0948 -13.0948 4.1303 4.1303 8.1652 8.1652 10.0562 10.0562 10.5115 10.5115 11.4732 11.4732 12.3081 12.3081 13.5715 13.5715 13.7216 13.7216 13.8267 13.8267 14.5242 14.5242 14.5543 14.5543 14.6877 14.6877 14.9317 14.9317 15.2053 15.2053 15.2498 15.2498 15.2705 15.2705 15.4264 15.4264 15.6508 15.6508 15.8976 15.8976 16.0796 16.0796 16.3833 16.3833 16.4997 16.4997 16.6085 16.6085 16.7554 16.7554 16.9376 16.9376 17.0654 17.0654 17.1330 17.1330 17.3555 17.3555 17.3900 17.3900 17.7442 17.7442 17.8591 17.8591 17.8838 17.8838 17.9961 17.9961 18.0930 18.0930 18.7446 18.7446 19.0174 19.0174 19.2128 19.2128 19.4054 19.4054 19.5342 19.5342 19.6801 19.6801 19.8253 19.8253 20.1134 20.1134 20.3352 20.3352 20.5531 20.5531 20.6396 20.6396 20.7858 20.7858 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7403 0.7403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2437 ( 6643 PWs) bands (ev): -49.3378 -49.3378 -49.3076 -49.3076 -49.3018 -49.3018 -49.2972 -49.2972 -49.2803 -49.2803 -49.2753 -49.2753 -49.2612 -49.2612 -49.2597 -49.2597 -22.2801 -22.2801 -22.2747 -22.2747 -22.2442 -22.2442 -22.2252 -22.2252 -22.1937 -22.1937 -22.1917 -22.1917 -22.1537 -22.1537 -22.0602 -22.0602 -13.8397 -13.8397 -13.8116 -13.8116 -13.7967 -13.7967 -13.7695 -13.7695 -13.7174 -13.7174 -13.6977 -13.6977 -13.5997 -13.5997 -13.5625 -13.5625 -13.5305 -13.5305 -13.5013 -13.5013 -13.4664 -13.4664 -13.3548 -13.3548 -13.2925 -13.2925 -13.2314 -13.2314 -13.1908 -13.1908 -13.1298 -13.1298 4.3406 4.3406 7.1963 7.1963 10.7709 10.7709 11.2729 11.2729 11.5674 11.5674 12.5290 12.5290 13.1265 13.1265 13.2586 13.2586 14.0829 14.0829 14.4002 14.4002 14.5406 14.5406 14.6953 14.6953 15.0703 15.0703 15.1845 15.1845 15.3188 15.3188 15.3967 15.3967 15.5001 15.5001 15.8369 15.8369 15.8793 15.8793 16.0656 16.0656 16.3765 16.3765 16.5290 16.5290 16.6367 16.6367 16.7670 16.7670 16.8548 16.8548 16.9221 16.9221 17.0736 17.0736 17.2188 17.2188 17.5048 17.5048 17.5436 17.5436 17.6432 17.6432 17.9360 17.9360 18.0275 18.0275 18.1303 18.1303 18.4263 18.4263 18.6923 18.6923 18.9004 18.9004 19.4041 19.4041 19.5978 19.5978 20.0072 20.0072 20.0584 20.0584 20.1790 20.1790 20.3204 20.3204 20.5356 20.5356 20.6210 20.6210 20.6606 20.6606 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.1558 0.1558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4875 ( 6657 PWs) bands (ev): -49.3232 -49.3232 -49.3062 -49.3062 -49.3017 -49.3017 -49.2998 -49.2998 -49.2777 -49.2777 -49.2751 -49.2751 -49.2693 -49.2693 -49.2682 -49.2682 -22.2584 -22.2584 -22.2541 -22.2541 -22.2433 -22.2433 -22.2321 -22.2321 -22.1939 -22.1939 -22.1777 -22.1777 -22.1614 -22.1614 -22.1060 -22.1060 -13.8519 -13.8519 -13.8387 -13.8387 -13.8040 -13.8040 -13.7573 -13.7573 -13.7070 -13.7070 -13.6661 -13.6661 -13.5680 -13.5680 -13.5425 -13.5425 -13.5065 -13.5065 -13.4714 -13.4714 -13.4308 -13.4308 -13.3965 -13.3965 -13.2917 -13.2917 -13.2673 -13.2673 -13.2176 -13.2176 -13.1752 -13.1752 4.9562 4.9562 5.9361 5.9361 11.4742 11.4742 11.8743 11.8743 12.3665 12.3665 12.4302 12.4302 13.1028 13.1028 13.1515 13.1515 14.0838 14.0838 14.1273 14.1273 14.2104 14.2104 15.0155 15.0155 15.3202 15.3202 15.4914 15.4914 15.5683 15.5683 15.6334 15.6334 15.7382 15.7382 15.8018 15.8018 15.9238 15.9238 16.0426 16.0426 16.0876 16.0876 16.1465 16.1465 16.4375 16.4375 16.4713 16.4713 16.5367 16.5367 16.5910 16.5910 16.9559 16.9559 16.9886 16.9886 17.1517 17.1517 17.4902 17.4902 17.5558 17.5558 17.9143 17.9143 18.0227 18.0227 18.1085 18.1085 18.5525 18.5525 18.7957 18.7957 18.9757 18.9757 19.2203 19.2203 19.2609 19.2609 19.6023 19.6023 19.7463 19.7463 20.1701 20.1701 20.5748 20.5748 20.7640 20.7640 20.8225 20.8225 21.0238 21.0238 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.4778 0.4778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6628 PWs) bands (ev): -49.3297 -49.3297 -49.3294 -49.3294 -49.3016 -49.3016 -49.3011 -49.3011 -49.2665 -49.2665 -49.2665 -49.2665 -49.2631 -49.2631 -49.2630 -49.2630 -22.2739 -22.2739 -22.2736 -22.2736 -22.2626 -22.2626 -22.2613 -22.2613 -22.1891 -22.1891 -22.1884 -22.1884 -22.0869 -22.0869 -22.0858 -22.0858 -13.8245 -13.8245 -13.8118 -13.8118 -13.7872 -13.7872 -13.7852 -13.7852 -13.7196 -13.7196 -13.7162 -13.7162 -13.6036 -13.6036 -13.5994 -13.5994 -13.5036 -13.5036 -13.4826 -13.4826 -13.4315 -13.4315 -13.4144 -13.4144 -13.2639 -13.2639 -13.2464 -13.2464 -13.1600 -13.1600 -13.1465 -13.1465 4.1833 4.1833 8.1763 8.1763 10.1132 10.1132 10.1799 10.1799 11.6324 11.6324 12.8202 12.8202 13.4561 13.4561 13.4699 13.4699 13.7505 13.7505 14.2187 14.2187 14.5300 14.5300 14.7111 14.7111 15.0821 15.0821 15.0958 15.0958 15.1605 15.1605 15.2084 15.2084 15.3137 15.3137 15.4695 15.4695 15.9617 15.9617 15.9929 15.9929 16.1570 16.1570 16.4661 16.4661 16.7525 16.7525 16.8909 16.8909 17.0479 17.0479 17.2897 17.2897 17.4516 17.4516 17.5220 17.5220 17.5851 17.5851 17.6588 17.6588 17.7334 17.7334 17.7640 17.7640 17.9338 17.9338 18.1030 18.1030 18.6915 18.6915 18.8537 18.8537 18.9996 18.9996 19.2512 19.2512 19.6820 19.6820 19.7800 19.7800 20.1124 20.1124 20.2164 20.2164 20.4923 20.4923 20.6973 20.6973 20.7280 20.7280 21.3175 21.3175 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5781 0.5781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2437 ( 6598 PWs) bands (ev): -49.3251 -49.3251 -49.3248 -49.3248 -49.3008 -49.3008 -49.3004 -49.3004 -49.2696 -49.2696 -49.2695 -49.2695 -49.2653 -49.2653 -49.2652 -49.2652 -22.2689 -22.2689 -22.2677 -22.2677 -22.2532 -22.2532 -22.2509 -22.2509 -22.1909 -22.1909 -22.1897 -22.1897 -22.1020 -22.1020 -22.0997 -22.0997 -13.8400 -13.8400 -13.8135 -13.8135 -13.7708 -13.7708 -13.7641 -13.7641 -13.7401 -13.7401 -13.7317 -13.7317 -13.5826 -13.5826 -13.5439 -13.5439 -13.5135 -13.5135 -13.4859 -13.4859 -13.4171 -13.4171 -13.4014 -13.4014 -13.2853 -13.2853 -13.2590 -13.2590 -13.1931 -13.1931 -13.1534 -13.1534 4.3851 4.3851 7.2013 7.2013 10.4715 10.4715 11.3708 11.3708 11.6725 11.6725 13.0143 13.0143 13.0752 13.0752 13.2864 13.2864 13.8522 13.8522 14.1993 14.1993 14.3636 14.3636 14.8701 14.8701 15.0684 15.0684 15.1292 15.1292 15.1883 15.1883 15.3938 15.3938 15.4901 15.4901 15.6049 15.6049 15.8356 15.8356 16.0181 16.0181 16.1645 16.1645 16.6463 16.6463 16.6956 16.6956 16.7573 16.7573 16.9701 16.9701 17.0049 17.0049 17.0809 17.0809 17.2988 17.2988 17.4688 17.4688 17.4891 17.4891 17.7940 17.7940 17.8439 17.8439 18.0160 18.0160 18.1134 18.1134 18.4508 18.4508 18.5316 18.5316 18.8401 18.8401 19.1409 19.1409 19.9216 19.9216 19.9540 19.9540 20.0907 20.0907 20.3417 20.3417 20.5254 20.5254 20.6989 20.6989 21.0119 21.0119 21.1630 21.1630 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.3900 0.3900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4875 ( 6632 PWs) bands (ev): -49.3137 -49.3137 -49.3136 -49.3136 -49.3030 -49.3030 -49.3029 -49.3029 -49.2736 -49.2736 -49.2734 -49.2734 -49.2705 -49.2705 -49.2704 -49.2704 -22.2558 -22.2558 -22.2537 -22.2537 -22.2443 -22.2443 -22.2416 -22.2416 -22.1788 -22.1788 -22.1762 -22.1762 -22.1395 -22.1395 -22.1363 -22.1363 -13.8511 -13.8511 -13.8393 -13.8393 -13.7972 -13.7972 -13.7847 -13.7847 -13.6739 -13.6739 -13.6402 -13.6402 -13.5821 -13.5821 -13.5308 -13.5308 -13.5098 -13.5098 -13.4618 -13.4618 -13.4372 -13.4372 -13.4073 -13.4073 -13.2902 -13.2902 -13.2584 -13.2584 -13.2356 -13.2356 -13.1958 -13.1958 4.9816 4.9816 5.9449 5.9449 11.2855 11.2855 11.8734 11.8734 12.3222 12.3222 12.4232 12.4232 13.3628 13.3628 13.6496 13.6496 14.0757 14.0757 14.1138 14.1138 14.2254 14.2254 15.0733 15.0733 15.1840 15.1840 15.2289 15.2289 15.3395 15.3395 15.5238 15.5238 15.7106 15.7106 15.7380 15.7380 15.7629 15.7629 15.9323 15.9323 16.0051 16.0051 16.0804 16.0804 16.3066 16.3066 16.4038 16.4038 16.7114 16.7114 16.7972 16.7972 16.9335 16.9335 17.1861 17.1861 17.2526 17.2526 17.3850 17.3850 17.4568 17.4568 17.7299 17.7299 18.0837 18.0837 18.2543 18.2543 18.3750 18.3750 18.4069 18.4069 18.7769 18.7769 18.8951 18.8951 19.7323 19.7323 19.9001 19.9001 20.1161 20.1161 20.3918 20.3918 20.7761 20.7761 21.0046 21.0046 21.0677 21.0677 21.1816 21.1816 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8499 0.8499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6626 PWs) bands (ev): -49.3394 -49.3394 -49.3178 -49.3178 -49.3020 -49.3020 -49.2926 -49.2926 -49.2854 -49.2854 -49.2647 -49.2647 -49.2646 -49.2646 -49.2544 -49.2544 -22.2930 -22.2930 -22.2686 -22.2686 -22.2679 -22.2679 -22.2261 -22.2261 -22.1911 -22.1911 -22.1900 -22.1900 -22.1282 -22.1282 -22.0565 -22.0565 -13.8283 -13.8283 -13.8180 -13.8180 -13.7991 -13.7991 -13.7767 -13.7767 -13.6904 -13.6904 -13.6829 -13.6829 -13.6182 -13.6182 -13.5858 -13.5858 -13.5343 -13.5343 -13.4966 -13.4966 -13.4880 -13.4880 -13.3614 -13.3614 -13.3089 -13.3089 -13.2157 -13.2157 -13.1932 -13.1932 -13.0988 -13.0988 4.1745 4.1745 8.1732 8.1732 10.1021 10.1021 10.5578 10.5578 11.0370 11.0370 12.9292 12.9292 13.5663 13.5663 13.5915 13.5915 13.7296 13.7296 14.3382 14.3382 14.4555 14.4555 14.7814 14.7814 14.9307 14.9307 14.9796 14.9796 15.0729 15.0729 15.2210 15.2210 15.3698 15.3698 15.6702 15.6702 15.8146 15.8146 16.1111 16.1111 16.3788 16.3788 16.3887 16.3887 16.5796 16.5796 16.7672 16.7672 17.1334 17.1334 17.2640 17.2640 17.3308 17.3308 17.3538 17.3538 17.5821 17.5821 17.7311 17.7311 17.8303 17.8303 17.8787 17.8787 17.9509 17.9509 18.0932 18.0932 18.8162 18.8162 18.9600 18.9600 19.0471 19.0471 19.3344 19.3344 19.6320 19.6320 19.8878 19.8878 20.0002 20.0002 20.0642 20.0642 20.1608 20.1608 20.5186 20.5186 20.9605 20.9605 21.1684 21.1684 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7373 0.7373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2437 ( 6621 PWs) bands (ev): -49.3341 -49.3341 -49.3145 -49.3145 -49.3009 -49.3009 -49.2900 -49.2900 -49.2890 -49.2890 -49.2674 -49.2674 -49.2670 -49.2670 -49.2580 -49.2580 -22.2834 -22.2834 -22.2631 -22.2631 -22.2596 -22.2596 -22.2118 -22.2118 -22.2006 -22.2006 -22.1927 -22.1927 -22.1389 -22.1389 -22.0730 -22.0730 -13.8299 -13.8299 -13.8152 -13.8152 -13.8017 -13.8017 -13.7634 -13.7634 -13.7099 -13.7099 -13.6910 -13.6910 -13.5966 -13.5966 -13.5669 -13.5669 -13.5254 -13.5254 -13.4910 -13.4910 -13.4612 -13.4612 -13.3768 -13.3768 -13.2937 -13.2937 -13.2363 -13.2363 -13.2098 -13.2098 -13.1264 -13.1264 4.3777 4.3777 7.1997 7.1997 10.8079 10.8079 11.2131 11.2131 11.3467 11.3467 13.0308 13.0308 13.0878 13.0878 13.2155 13.2155 14.2295 14.2295 14.3479 14.3479 14.4119 14.4119 14.5332 14.5332 15.0218 15.0218 15.1237 15.1237 15.1691 15.1691 15.2599 15.2599 15.4755 15.4755 15.7592 15.7592 15.9473 15.9473 16.1289 16.1289 16.3641 16.3641 16.3878 16.3878 16.4852 16.4852 16.7382 16.7382 16.8940 16.8940 17.0945 17.0945 17.1188 17.1188 17.2203 17.2203 17.3379 17.3379 17.5969 17.5969 17.8230 17.8230 17.8792 17.8792 18.0802 18.0802 18.1990 18.1990 18.5124 18.5124 18.7363 18.7363 18.8647 18.8647 19.3874 19.3874 19.6245 19.6245 20.0201 20.0201 20.0622 20.0622 20.2029 20.2029 20.3303 20.3303 20.6583 20.6583 20.7582 20.7582 20.9607 20.9607 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8798 0.8798 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4875 ( 6622 PWs) bands (ev): -49.3204 -49.3204 -49.3078 -49.3078 -49.3018 -49.3018 -49.3003 -49.3003 -49.2795 -49.2795 -49.2721 -49.2721 -49.2715 -49.2715 -49.2676 -49.2676 -22.2584 -22.2584 -22.2520 -22.2520 -22.2471 -22.2471 -22.2267 -22.2267 -22.1902 -22.1902 -22.1746 -22.1746 -22.1611 -22.1611 -22.1160 -22.1160 -13.8521 -13.8521 -13.8280 -13.8280 -13.7901 -13.7901 -13.7440 -13.7440 -13.7090 -13.7090 -13.6754 -13.6754 -13.5758 -13.5758 -13.5311 -13.5311 -13.5043 -13.5043 -13.4855 -13.4855 -13.4379 -13.4379 -13.4046 -13.4046 -13.2828 -13.2828 -13.2680 -13.2680 -13.2258 -13.2258 -13.1806 -13.1806 4.9771 4.9771 5.9427 5.9427 11.4828 11.4828 11.7237 11.7237 12.3450 12.3450 12.4189 12.4189 13.3123 13.3123 13.3445 13.3445 13.8703 13.8703 14.3181 14.3181 14.5790 14.5790 14.8822 14.8822 15.2455 15.2455 15.3283 15.3283 15.4241 15.4241 15.5153 15.5153 15.6117 15.6117 15.7059 15.7059 15.8099 15.8099 15.9189 15.9189 16.1187 16.1187 16.2203 16.2203 16.2492 16.2492 16.3206 16.3206 16.5959 16.5959 16.8221 16.8221 16.9167 16.9167 16.9748 16.9748 17.2323 17.2323 17.3724 17.3724 17.6503 17.6503 17.9024 17.9024 18.1249 18.1249 18.3172 18.3172 18.4222 18.4222 18.8119 18.8119 18.8804 18.8804 18.9249 18.9249 19.4623 19.4623 19.7518 19.7518 20.0132 20.0132 20.4023 20.4023 20.5888 20.5888 20.6876 20.6876 20.7657 20.7657 21.0763 21.0763 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2153 0.2153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6618 PWs) bands (ev): -49.3294 -49.3294 -49.3293 -49.3293 -49.2986 -49.2986 -49.2979 -49.2979 -49.2759 -49.2759 -49.2756 -49.2756 -49.2571 -49.2571 -49.2568 -49.2568 -22.2876 -22.2876 -22.2862 -22.2862 -22.2446 -22.2446 -22.2421 -22.2421 -22.1897 -22.1897 -22.1881 -22.1881 -22.0940 -22.0940 -22.0888 -22.0888 -13.8231 -13.8231 -13.8101 -13.8101 -13.8034 -13.8034 -13.7761 -13.7761 -13.6928 -13.6928 -13.6851 -13.6851 -13.6205 -13.6205 -13.5928 -13.5928 -13.5041 -13.5041 -13.5008 -13.5008 -13.4312 -13.4312 -13.4054 -13.4054 -13.2944 -13.2944 -13.2856 -13.2856 -13.1552 -13.1552 -13.1193 -13.1193 4.2198 4.2198 8.1813 8.1813 10.1466 10.1466 10.4094 10.4094 11.0797 11.0797 13.0318 13.0318 13.4775 13.4775 13.5929 13.5929 13.7516 13.7516 14.1616 14.1616 14.5640 14.5640 14.5945 14.5945 14.8277 14.8277 14.8724 14.8724 15.1351 15.1351 15.2393 15.2393 15.2776 15.2776 15.7048 15.7048 15.9141 15.9141 15.9886 15.9886 16.2169 16.2169 16.3931 16.3931 16.6045 16.6045 16.6789 16.6789 17.2497 17.2497 17.4087 17.4087 17.4971 17.4971 17.6260 17.6260 17.6731 17.6731 17.7661 17.7661 17.8221 17.8221 17.9048 17.9048 17.9660 17.9660 18.1217 18.1217 18.5893 18.5893 18.7309 18.7309 18.7821 18.7821 19.3641 19.3641 19.6507 19.6507 19.9381 19.9381 20.0619 20.0619 20.1488 20.1488 20.4639 20.4639 20.8573 20.8573 21.1355 21.1355 21.2051 21.2051 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2576 0.2576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2437 ( 6604 PWs) bands (ev): -49.3250 -49.3250 -49.3249 -49.3249 -49.2976 -49.2976 -49.2971 -49.2971 -49.2780 -49.2780 -49.2776 -49.2776 -49.2605 -49.2605 -49.2601 -49.2601 -22.2790 -22.2790 -22.2776 -22.2776 -22.2359 -22.2359 -22.2333 -22.2333 -22.1941 -22.1941 -22.1925 -22.1925 -22.1078 -22.1078 -22.1026 -22.1026 -13.8280 -13.8280 -13.8209 -13.8209 -13.7909 -13.7909 -13.7450 -13.7450 -13.7156 -13.7156 -13.7002 -13.7002 -13.5875 -13.5875 -13.5666 -13.5666 -13.5200 -13.5200 -13.4821 -13.4821 -13.4321 -13.4321 -13.4086 -13.4086 -13.3003 -13.3003 -13.2850 -13.2850 -13.1798 -13.1798 -13.1364 -13.1364 4.4156 4.4156 7.2032 7.2032 10.6685 10.6685 11.2474 11.2474 11.4214 11.4214 12.9285 12.9285 13.1735 13.1735 13.4962 13.4962 13.8866 13.8866 14.3317 14.3317 14.3682 14.3682 14.7921 14.7921 14.8265 14.8265 14.9710 14.9710 15.0248 15.0248 15.3086 15.3086 15.5919 15.5919 15.7858 15.7858 15.9636 15.9636 16.0757 16.0757 16.1460 16.1460 16.4018 16.4018 16.4231 16.4231 16.5530 16.5530 16.9213 16.9213 17.0898 17.0898 17.2641 17.2641 17.4542 17.4542 17.4835 17.4835 17.7053 17.7053 17.7453 17.7453 17.8503 17.8503 18.1107 18.1107 18.1664 18.1664 18.5021 18.5021 18.6497 18.6497 18.8912 18.8912 18.9473 18.9473 19.8883 19.8883 19.9111 19.9111 20.2325 20.2325 20.2800 20.2800 20.4395 20.4395 20.7306 20.7306 20.9659 20.9659 21.1151 21.1151 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4375 0.4375 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4875 ( 6610 PWs) bands (ev): -49.3137 -49.3137 -49.3136 -49.3136 -49.3015 -49.3015 -49.3014 -49.3014 -49.2772 -49.2772 -49.2765 -49.2765 -49.2688 -49.2688 -49.2683 -49.2683 -22.2579 -22.2579 -22.2562 -22.2562 -22.2352 -22.2352 -22.2332 -22.2332 -22.1826 -22.1826 -22.1792 -22.1792 -22.1431 -22.1431 -22.1384 -22.1384 -13.8426 -13.8426 -13.8166 -13.8166 -13.7873 -13.7873 -13.7589 -13.7589 -13.6884 -13.6884 -13.6565 -13.6565 -13.5893 -13.5893 -13.5500 -13.5500 -13.5117 -13.5117 -13.4753 -13.4753 -13.4410 -13.4410 -13.4169 -13.4169 -13.2827 -13.2827 -13.2601 -13.2601 -13.2310 -13.2310 -13.1893 -13.1893 4.9981 4.9981 5.9492 5.9492 11.4109 11.4109 11.7205 11.7205 12.3492 12.3492 12.4374 12.4374 13.3651 13.3651 13.5712 13.5712 13.7164 13.7164 14.4571 14.4571 14.6516 14.6516 14.9974 14.9974 15.1419 15.1419 15.2430 15.2430 15.3277 15.3277 15.3717 15.3717 15.5309 15.5309 15.7237 15.7237 15.8083 15.8083 15.9504 15.9504 16.0106 16.0106 16.0543 16.0543 16.1859 16.1859 16.2953 16.2953 16.5674 16.5674 16.7689 16.7689 16.9382 16.9382 17.1370 17.1370 17.1880 17.1880 17.5329 17.5329 17.7853 17.7853 17.9263 17.9263 18.0573 18.0573 18.2809 18.2809 18.4547 18.4547 18.4763 18.4763 18.6658 18.6658 18.7539 18.7539 19.7437 19.7437 20.0287 20.0287 20.2327 20.2327 20.3893 20.3893 20.6369 20.6369 20.6803 20.6803 20.8107 20.8107 21.0956 21.0956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9752 0.9752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6628 PWs) bands (ev): -49.3293 -49.3293 -49.3292 -49.3292 -49.2934 -49.2934 -49.2921 -49.2921 -49.2841 -49.2841 -49.2841 -49.2841 -49.2546 -49.2546 -49.2541 -49.2541 -22.2941 -22.2941 -22.2923 -22.2923 -22.2328 -22.2328 -22.2298 -22.2298 -22.1906 -22.1906 -22.1878 -22.1878 -22.1009 -22.1009 -22.0930 -22.0930 -13.8268 -13.8268 -13.8160 -13.8160 -13.7981 -13.7981 -13.7673 -13.7673 -13.6633 -13.6633 -13.6569 -13.6569 -13.6285 -13.6285 -13.5659 -13.5659 -13.5652 -13.5652 -13.5110 -13.5110 -13.3984 -13.3984 -13.3859 -13.3859 -13.3484 -13.3484 -13.3211 -13.3211 -13.1470 -13.1470 -13.1037 -13.1037 4.2573 4.2573 8.1863 8.1863 10.1956 10.1956 10.6394 10.6394 10.8047 10.8047 12.5316 12.5316 13.7414 13.7414 13.7547 13.7547 14.0702 14.0702 14.1151 14.1151 14.1511 14.1511 14.3048 14.3048 14.8658 14.8658 14.9185 14.9185 15.1353 15.1353 15.1359 15.1359 15.3060 15.3060 16.0464 16.0464 16.0474 16.0474 16.2294 16.2294 16.2328 16.2328 16.2773 16.2773 16.3573 16.3573 16.5938 16.5938 16.8174 16.8174 17.5315 17.5315 17.6948 17.6948 17.7124 17.7124 17.8343 17.8343 17.9332 17.9332 17.9543 17.9543 17.9828 17.9828 17.9951 17.9951 18.0491 18.0491 18.2702 18.2702 18.5552 18.5552 18.5875 18.5875 19.6112 19.6112 19.8287 19.8287 19.9471 19.9471 20.0026 20.0026 20.3383 20.3383 20.3715 20.3715 20.7417 20.7417 20.9011 20.9011 21.1921 21.1921 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9863 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2437 ( 6628 PWs) bands (ev): -49.3250 -49.3250 -49.3250 -49.3250 -49.2897 -49.2897 -49.2885 -49.2885 -49.2884 -49.2884 -49.2884 -49.2884 -49.2583 -49.2583 -49.2577 -49.2577 -22.2844 -22.2844 -22.2825 -22.2825 -22.2204 -22.2204 -22.2170 -22.2170 -22.2006 -22.2006 -22.1979 -22.1979 -22.1137 -22.1137 -22.1064 -22.1064 -13.8237 -13.8237 -13.8176 -13.8176 -13.7982 -13.7982 -13.7365 -13.7365 -13.6773 -13.6773 -13.6758 -13.6758 -13.5925 -13.5925 -13.5647 -13.5647 -13.5645 -13.5645 -13.4867 -13.4867 -13.4423 -13.4423 -13.4089 -13.4089 -13.3131 -13.3131 -13.3070 -13.3070 -13.1700 -13.1700 -13.1237 -13.1237 4.4467 4.4467 7.2052 7.2052 10.8665 10.8665 11.0185 11.0185 11.4755 11.4755 12.6954 12.6954 13.2701 13.2701 13.3140 13.3140 14.2863 14.2863 14.2956 14.2956 14.4959 14.4959 14.5413 14.5413 14.5577 14.5577 15.0103 15.0103 15.1086 15.1086 15.1934 15.1934 15.6339 15.6339 15.9307 15.9307 16.0287 16.0287 16.0785 16.0785 16.2429 16.2429 16.3613 16.3613 16.3950 16.3950 16.4410 16.4410 16.6352 16.6352 17.1206 17.1206 17.1999 17.1999 17.5800 17.5800 17.6596 17.6596 17.6655 17.6655 17.9736 17.9736 17.9810 17.9810 18.0952 18.0952 18.2191 18.2191 18.4218 18.4218 18.5380 18.5380 18.6084 18.6084 18.9915 18.9915 19.8746 19.8746 19.9593 19.9593 19.9875 19.9875 20.2475 20.2475 20.6833 20.6833 20.9222 20.9222 20.9905 20.9905 21.0013 21.0013 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 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.7084 0.7084 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 =-0.5000-0.5000 0.4875 ( 6608 PWs) bands (ev): -49.3136 -49.3136 -49.3136 -49.3136 -49.2997 -49.2997 -49.2997 -49.2997 -49.2800 -49.2800 -49.2790 -49.2790 -49.2680 -49.2680 -49.2673 -49.2673 -22.2590 -22.2590 -22.2568 -22.2568 -22.2270 -22.2270 -22.2246 -22.2246 -22.1876 -22.1876 -22.1830 -22.1830 -22.1469 -22.1469 -22.1408 -22.1408 -13.8152 -13.8152 -13.8016 -13.8016 -13.7887 -13.7887 -13.7339 -13.7339 -13.6781 -13.6781 -13.6678 -13.6678 -13.6086 -13.6086 -13.6015 -13.6015 -13.5103 -13.5103 -13.4733 -13.4733 -13.4434 -13.4434 -13.4293 -13.4293 -13.2762 -13.2762 -13.2626 -13.2626 -13.2264 -13.2264 -13.1837 -13.1837 5.0147 5.0147 5.9535 5.9535 11.5116 11.5116 11.6313 11.6313 12.4185 12.4185 12.4997 12.4997 13.1216 13.1216 13.4700 13.4700 13.6747 13.6747 14.6805 14.6805 15.0394 15.0394 15.0747 15.0747 15.1521 15.1521 15.1540 15.1540 15.2299 15.2299 15.2330 15.2330 15.2840 15.2840 15.7928 15.7928 15.8028 15.8028 15.8801 15.8801 16.1233 16.1233 16.1694 16.1694 16.1950 16.1950 16.2428 16.2428 16.2593 16.2593 16.8434 16.8434 16.9531 16.9531 16.9738 16.9738 17.4086 17.4086 17.4283 17.4283 18.0276 18.0276 18.1390 18.1390 18.1872 18.1872 18.3180 18.3180 18.3468 18.3468 18.4760 18.4760 18.5131 18.5131 18.5721 18.5721 19.7033 19.7033 19.9008 19.9008 19.9190 19.9190 20.4890 20.4890 20.4908 20.4908 20.6523 20.6523 20.8245 20.8245 20.8628 20.8628 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 1.0000 1.0000 0.9971 0.9971 0.0886 0.0886 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.1073 ev ! total energy = -1275.77278416 Ry Harris-Foulkes estimate = -1275.77278416 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -113.47474995 Ry hartree contribution = 138.21929349 Ry xc contribution = -397.50013543 Ry ewald contribution = -903.01621147 Ry smearing contrib. (-TS) = -0.00098080 Ry convergence has been achieved in 14 iterations Writing output data file Ta4FeP.save init_run : 4.70s CPU 4.81s WALL ( 1 calls) electrons : 179.37s CPU 181.03s WALL ( 1 calls) Called by init_run: wfcinit : 4.21s CPU 4.27s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 155.80s CPU 157.24s WALL ( 14 calls) sum_band : 20.80s CPU 20.96s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.07s WALL ( 15 calls) newd : 2.77s CPU 2.79s WALL ( 15 calls) mix_rho : 0.05s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.32s WALL ( 522 calls) cegterg : 149.90s CPU 151.19s WALL ( 252 calls) Called by sum_band: sum_band:bec : 3.73s CPU 3.73s WALL ( 252 calls) addusdens : 1.41s CPU 1.42s WALL ( 14 calls) Called by *egterg: h_psi : 79.72s CPU 80.56s WALL ( 1018 calls) s_psi : 14.65s CPU 14.68s WALL ( 1018 calls) g_psi : 0.14s CPU 0.15s WALL ( 748 calls) cdiaghg : 42.82s CPU 43.31s WALL ( 1000 calls) cegterg:over : 5.84s CPU 5.86s WALL ( 748 calls) cegterg:upda : 4.49s CPU 4.49s WALL ( 748 calls) cegterg:last : 1.85s CPU 1.87s WALL ( 252 calls) cdiaghg:chol : 2.81s CPU 2.84s WALL ( 1000 calls) cdiaghg:inve : 2.10s CPU 2.14s WALL ( 1000 calls) cdiaghg:para : 3.88s CPU 3.90s WALL ( 2000 calls) Called by h_psi: h_psi:vloc : 58.64s CPU 59.30s WALL ( 1018 calls) h_psi:vnl : 20.94s CPU 21.08s WALL ( 1018 calls) add_vuspsi : 11.72s CPU 11.75s WALL ( 1018 calls) General routines calbec : 12.72s CPU 12.85s WALL ( 1270 calls) fft : 0.20s CPU 0.16s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 66.18s CPU 66.90s WALL ( 491448 calls) interpolate : 0.08s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 23.00s CPU 23.54s WALL ( 492013 calls) PWSCF : 3m 9.82s CPU 3m13.72s WALL This run was terminated on: 18:18: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=