Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 89 34 10 3346 770 123 Max 90 35 11 3352 791 126 Sum 3217 1225 361 120525 27989 4477 bravais-lattice index = 14 lattice parameter (alat) = 10.3919 a.u. unit-cell volume = 793.5473 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 10.391923 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Pt 10.00 195.08400 Pt( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 120525 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 27989 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 200, 72) NL pseudopotentials 0.31 Mb ( 100, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3352) G-vector shells 0.01 Mb ( 713) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 200, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.45 Mb ( 204, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 59.98411, renormalised to 60.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 60.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 12.5 secs total energy = -400.99594436 Ry Harris-Foulkes estimate = -401.59395622 Ry estimated scf accuracy < 0.81805155 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 4.0 total cpu time spent up to now is 20.1 secs total energy = -401.16234720 Ry Harris-Foulkes estimate = -401.96863929 Ry estimated scf accuracy < 1.89427217 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 2.8 total cpu time spent up to now is 26.3 secs total energy = -401.45170984 Ry Harris-Foulkes estimate = -401.45630083 Ry estimated scf accuracy < 0.00961664 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.60E-05, avg # of iterations = 10.7 total cpu time spent up to now is 37.8 secs total energy = -401.46283070 Ry Harris-Foulkes estimate = -401.47179172 Ry estimated scf accuracy < 0.02053441 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 4.2 total cpu time spent up to now is 44.7 secs total energy = -401.46717899 Ry Harris-Foulkes estimate = -401.46747619 Ry estimated scf accuracy < 0.00086449 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 4.6 total cpu time spent up to now is 52.3 secs total energy = -401.46735729 Ry Harris-Foulkes estimate = -401.46744591 Ry estimated scf accuracy < 0.00017776 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 2.5 total cpu time spent up to now is 58.1 secs total energy = -401.46739591 Ry Harris-Foulkes estimate = -401.46744962 Ry estimated scf accuracy < 0.00018407 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 1.9 total cpu time spent up to now is 62.9 secs total energy = -401.46741509 Ry Harris-Foulkes estimate = -401.46742141 Ry estimated scf accuracy < 0.00001531 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.2 total cpu time spent up to now is 69.5 secs total energy = -401.46742049 Ry Harris-Foulkes estimate = -401.46742086 Ry estimated scf accuracy < 0.00000213 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 74.4 secs total energy = -401.46742047 Ry Harris-Foulkes estimate = -401.46742068 Ry estimated scf accuracy < 0.00000063 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.1 total cpu time spent up to now is 79.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3527 PWs) bands (ev): -20.7761 -20.7761 -20.5902 -20.5902 -3.8489 -3.8489 -3.4115 -3.4115 -2.7707 -2.7707 -2.7707 -2.7707 -2.2646 -2.2646 -2.2646 -2.2646 5.7580 5.7580 8.3308 8.3308 8.3384 8.3384 8.4570 8.4570 8.4570 8.4570 9.4483 9.4483 9.4483 9.4483 9.9152 9.9152 9.9152 9.9152 10.5398 10.5398 12.0573 12.0573 12.0573 12.0573 12.3163 12.3163 12.3163 12.3163 12.5881 12.5881 12.9328 12.9328 13.0385 13.0385 13.0385 13.0385 14.1545 14.1545 14.1545 14.1545 14.5599 14.5599 14.6407 14.6407 14.7477 14.7477 14.8972 14.8972 14.8972 14.8972 14.9844 14.9844 14.9844 14.9844 17.3250 17.3250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9770 0.9770 0.9770 0.9770 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 3545 PWs) bands (ev): -20.7666 -20.7666 -20.5996 -20.5996 -3.8332 -3.8332 -3.4590 -3.4590 -2.7828 -2.7828 -2.7152 -2.7152 -2.2997 -2.2997 -2.2495 -2.2495 6.0172 6.0172 8.4419 8.4419 8.5242 8.5242 8.5902 8.5902 8.5915 8.5915 9.5181 9.5181 9.5351 9.5351 9.8532 9.8532 9.9552 9.9552 10.5424 10.5424 11.8373 11.8373 11.8796 11.8796 12.1697 12.1697 12.2302 12.2302 12.4026 12.4026 12.6592 12.6592 12.8981 12.8981 12.9470 12.9470 13.3027 13.3027 13.6740 13.6740 13.7890 13.7890 14.6389 14.6389 14.7246 14.7246 14.7913 14.7913 15.1873 15.1873 15.5542 15.5542 15.8933 15.8933 17.3613 17.3614 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 0.0000 0.0000 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 0.4082 ( 3500 PWs) bands (ev): -20.7438 -20.7438 -20.6222 -20.6222 -3.7961 -3.7961 -3.5553 -3.5553 -2.8047 -2.8047 -2.6084 -2.6084 -2.3641 -2.3641 -2.2221 -2.2221 6.6300 6.6300 8.6921 8.6921 8.8166 8.8166 8.8642 8.8642 9.1268 9.1268 9.6409 9.6409 9.7856 9.7856 9.8469 9.8469 10.1593 10.1593 10.6273 10.6273 11.1729 11.1729 11.4068 11.4068 11.4953 11.4953 11.7155 11.7155 11.9038 11.9038 12.0414 12.0414 12.3685 12.3685 12.3890 12.3890 12.8578 12.8578 12.9693 12.9693 13.3012 13.3012 14.7421 14.7421 14.9156 14.9156 15.4658 15.4658 15.8514 15.8514 16.1425 16.1425 16.5397 16.5397 17.1482 17.1482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3498 PWs) bands (ev): -20.7285 -20.7285 -20.6374 -20.6374 -3.7689 -3.7689 -3.6112 -3.6112 -2.8147 -2.8147 -2.5539 -2.5539 -2.3952 -2.3952 -2.2094 -2.2094 7.0012 7.0012 8.8829 8.8829 8.9858 8.9858 9.1817 9.1817 9.5260 9.5260 9.5508 9.5508 9.9942 9.9942 10.1593 10.1593 10.4228 10.4228 10.4947 10.4947 10.5771 10.5771 10.8843 10.8843 11.0737 11.0737 11.1038 11.1038 11.3667 11.3667 11.8090 11.8090 12.2274 12.2274 12.3469 12.3469 12.6808 12.6808 12.9455 12.9455 13.2334 13.2334 14.7634 14.7634 15.1308 15.1308 15.7833 15.7833 16.0559 16.0559 16.4136 16.4136 16.9188 16.9188 17.0113 17.0113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3545 PWs) bands (ev): -20.7666 -20.7666 -20.5996 -20.5996 -3.8332 -3.8332 -3.4590 -3.4590 -2.7828 -2.7828 -2.7152 -2.7152 -2.2997 -2.2997 -2.2495 -2.2495 6.0172 6.0172 8.4419 8.4419 8.5242 8.5242 8.5902 8.5902 8.5915 8.5915 9.5181 9.5181 9.5351 9.5351 9.8532 9.8532 9.9551 9.9551 10.5424 10.5424 11.8373 11.8373 11.8796 11.8796 12.1697 12.1697 12.2302 12.2302 12.4026 12.4026 12.6592 12.6592 12.8981 12.8981 12.9470 12.9470 13.3027 13.3027 13.6740 13.6740 13.7890 13.7890 14.6389 14.6389 14.7246 14.7246 14.7913 14.7913 15.1873 15.1873 15.5542 15.5542 15.8933 15.8934 17.3614 17.3614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3543 PWs) bands (ev): -20.7633 -20.7633 -20.6029 -20.6029 -3.8280 -3.8280 -3.4733 -3.4733 -2.7550 -2.7550 -2.7346 -2.7346 -2.2883 -2.2883 -2.2630 -2.2630 6.1064 6.1064 8.4119 8.4119 8.6073 8.6073 8.6305 8.6305 8.6935 8.6935 9.4922 9.4922 9.5957 9.5957 9.8322 9.8322 9.9865 9.9865 10.5620 10.5620 11.7563 11.7563 11.8668 11.8668 12.1125 12.1125 12.1322 12.1322 12.3802 12.3802 12.6505 12.6505 12.7574 12.7574 12.9296 12.9296 13.3992 13.3992 13.4767 13.4767 13.7033 13.7033 14.0112 14.0112 14.5490 14.5490 15.0001 15.0001 15.4936 15.4936 15.8101 15.8101 15.8985 15.8985 17.3692 17.3693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3528 PWs) bands (ev): -20.7440 -20.7440 -20.6221 -20.6221 -3.7984 -3.7984 -3.5496 -3.5496 -2.7858 -2.7858 -2.6431 -2.6431 -2.3414 -2.3414 -2.2328 -2.2328 6.6267 6.6267 8.5236 8.5236 8.8821 8.8821 8.9576 8.9576 9.0803 9.0803 9.5931 9.5931 9.7016 9.7016 9.8942 9.8942 10.1272 10.1272 10.6572 10.6572 11.2597 11.2597 11.4450 11.4450 11.6781 11.6781 11.8595 11.8595 11.9475 11.9475 12.1178 12.1178 12.3013 12.3013 12.5414 12.5414 12.8124 12.8124 12.9965 12.9965 13.4757 13.4757 13.9896 13.9896 14.3360 14.3360 15.3265 15.3265 16.0945 16.0945 16.3401 16.3401 16.6165 16.6165 17.2808 17.2808 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3521 PWs) bands (ev): -20.7225 -20.7225 -20.6434 -20.6434 -3.7661 -3.7661 -3.6190 -3.6190 -2.8144 -2.8144 -2.5475 -2.5475 -2.4027 -2.4027 -2.2042 -2.2042 7.1666 7.1666 8.8123 8.8123 9.1044 9.1044 9.2055 9.2055 9.5492 9.5492 9.5833 9.5833 9.9244 9.9244 10.0589 10.0589 10.3045 10.3045 10.5643 10.5643 10.6427 10.6427 10.8910 10.8910 11.0552 11.0552 11.2710 11.2710 11.5023 11.5023 11.8449 11.8449 12.1230 12.1230 12.3514 12.3514 12.7237 12.7237 12.7836 12.7836 13.1640 13.1640 14.0659 14.0659 14.4175 14.4175 15.7128 15.7128 16.2845 16.2845 16.8552 16.8552 17.0334 17.0334 17.1819 17.1819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3521 PWs) bands (ev): -20.7287 -20.7287 -20.6372 -20.6372 -3.7764 -3.7764 -3.6002 -3.6002 -2.8154 -2.8154 -2.5526 -2.5526 -2.4030 -2.4030 -2.2054 -2.2054 7.0193 7.0193 8.8042 8.8042 9.0234 9.0234 9.0988 9.0988 9.4142 9.4142 9.5962 9.5962 9.8465 9.8465 9.9580 9.9580 10.2448 10.2448 10.5929 10.5929 10.7488 10.7488 10.9847 10.9847 11.2377 11.2377 11.5570 11.5570 11.6176 11.6176 11.9539 11.9539 12.1995 12.1995 12.3805 12.3805 12.7579 12.7579 12.8286 12.8286 13.2333 13.2333 14.0462 14.0462 14.2784 14.2784 15.8779 15.8779 16.1605 16.1605 16.6829 16.6829 17.0354 17.0354 17.2201 17.2201 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 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3521 PWs) bands (ev): -20.7523 -20.7523 -20.6138 -20.6138 -3.8111 -3.8111 -3.5198 -3.5198 -2.7947 -2.7947 -2.6494 -2.6494 -2.3415 -2.3415 -2.2314 -2.2314 6.4073 6.4073 8.5741 8.5741 8.7277 8.7277 8.7719 8.7719 8.9123 8.9123 9.5858 9.5858 9.6382 9.6382 9.8267 9.8267 10.0638 10.0638 10.6107 10.6107 11.4113 11.4113 11.6673 11.6673 11.8916 11.8916 11.9768 11.9768 12.1671 12.1671 12.1956 12.1956 12.4380 12.4380 12.7207 12.7207 12.8872 12.8872 13.4271 13.4271 13.6665 13.6665 14.0061 14.0061 14.2288 14.2288 15.3812 15.3812 15.7185 15.7185 16.1614 16.1614 16.4901 16.4901 17.2653 17.2654 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 0.1535 0.1535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3500 PWs) bands (ev): -20.7438 -20.7438 -20.6222 -20.6222 -3.7961 -3.7961 -3.5553 -3.5553 -2.8047 -2.8047 -2.6084 -2.6084 -2.3641 -2.3641 -2.2221 -2.2221 6.6300 6.6300 8.6921 8.6921 8.8166 8.8166 8.8642 8.8642 9.1268 9.1268 9.6409 9.6409 9.7856 9.7856 9.8469 9.8469 10.1592 10.1592 10.6273 10.6273 11.1728 11.1728 11.4068 11.4068 11.4953 11.4953 11.7154 11.7154 11.9038 11.9038 12.0414 12.0414 12.3685 12.3685 12.3891 12.3891 12.8578 12.8578 12.9693 12.9693 13.3012 13.3012 14.7421 14.7421 14.9156 14.9156 15.4658 15.4658 15.8514 15.8514 16.1425 16.1425 16.5397 16.5397 17.1482 17.1482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3528 PWs) bands (ev): -20.7440 -20.7440 -20.6221 -20.6221 -3.7984 -3.7984 -3.5496 -3.5496 -2.7858 -2.7858 -2.6431 -2.6431 -2.3414 -2.3414 -2.2328 -2.2328 6.6267 6.6267 8.5236 8.5236 8.8821 8.8821 8.9576 8.9576 9.0803 9.0803 9.5931 9.5931 9.7016 9.7016 9.8942 9.8942 10.1271 10.1271 10.6572 10.6572 11.2597 11.2597 11.4450 11.4450 11.6781 11.6781 11.8595 11.8595 11.9475 11.9475 12.1178 12.1178 12.3013 12.3013 12.5414 12.5414 12.8124 12.8124 12.9965 12.9965 13.4757 13.4757 13.9896 13.9896 14.3360 14.3360 15.3265 15.3265 16.0945 16.0945 16.3401 16.3401 16.6165 16.6165 17.2808 17.2808 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3519 PWs) bands (ev): -20.7290 -20.7290 -20.6369 -20.6369 -3.7758 -3.7758 -3.5941 -3.5941 -2.7272 -2.7272 -2.7000 -2.7000 -2.2992 -2.2992 -2.2593 -2.2593 7.0096 7.0096 8.3881 8.3881 9.2179 9.2179 9.2490 9.2490 9.3324 9.3324 9.6283 9.6283 9.7600 9.7600 10.0589 10.0589 10.2229 10.2229 10.7420 10.7420 10.9486 10.9486 11.2126 11.2126 11.5522 11.5522 11.5697 11.5697 11.6682 11.6682 11.9512 11.9512 12.1974 12.1974 12.2224 12.2224 12.6865 12.6865 12.7702 12.7702 12.9207 12.9207 13.3865 13.3865 14.5071 14.5071 15.5213 15.5213 16.3396 16.3396 16.4473 16.4473 16.9211 16.9211 17.4975 17.4975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3497 PWs) bands (ev): -20.7058 -20.7058 -20.6600 -20.6600 -3.7449 -3.7449 -3.6503 -3.6503 -2.7839 -2.7839 -2.6097 -2.6097 -2.3484 -2.3484 -2.2189 -2.2189 7.5828 7.5828 8.4034 8.4034 9.3386 9.3386 9.5433 9.5433 9.6426 9.6426 9.8127 9.8127 9.8969 9.8969 10.1271 10.1271 10.2417 10.2417 10.5736 10.5736 10.7345 10.7345 10.8264 10.8264 11.1099 11.1099 11.2776 11.2776 11.4167 11.4167 11.5957 11.5957 11.8803 11.8803 12.1997 12.1997 12.5002 12.5002 12.6508 12.6508 12.9308 12.9308 13.2688 13.2688 14.4795 14.4795 15.3443 15.3443 16.4827 16.4827 16.9537 16.9537 17.4355 17.4355 17.6479 17.6480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3498 PWs) bands (ev): -20.7057 -20.7057 -20.6601 -20.6601 -3.7507 -3.7507 -3.6479 -3.6479 -2.8187 -2.8187 -2.5185 -2.5185 -2.4243 -2.4243 -2.1940 -2.1940 7.5809 7.5809 8.7537 8.7537 9.2791 9.2791 9.3839 9.3839 9.6042 9.6042 9.7234 9.7234 9.8456 9.8456 9.9394 9.9394 10.0633 10.0633 10.4380 10.4380 10.5870 10.5870 10.9274 10.9274 11.2655 11.2655 11.3708 11.3708 11.6297 11.6297 11.6843 11.6843 12.0416 12.0416 12.2955 12.2955 12.4099 12.4099 12.5320 12.5320 13.0758 13.0758 13.3866 13.3866 14.0555 14.0555 15.7245 15.7245 16.3947 16.3947 17.2163 17.2163 17.2789 17.2789 17.4215 17.4215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3521 PWs) bands (ev): -20.7287 -20.7287 -20.6372 -20.6372 -3.7764 -3.7764 -3.6002 -3.6002 -2.8154 -2.8154 -2.5526 -2.5526 -2.4030 -2.4030 -2.2054 -2.2054 7.0193 7.0193 8.8042 8.8042 9.0234 9.0234 9.0989 9.0989 9.4142 9.4142 9.5962 9.5962 9.8465 9.8465 9.9580 9.9580 10.2448 10.2448 10.5929 10.5929 10.7488 10.7488 10.9847 10.9847 11.2377 11.2377 11.5570 11.5570 11.6176 11.6176 11.9539 11.9539 12.1995 12.1995 12.3805 12.3805 12.7579 12.7579 12.8286 12.8286 13.2334 13.2334 14.0462 14.0462 14.2784 14.2784 15.8779 15.8779 16.1605 16.1605 16.6829 16.6829 17.0353 17.0353 17.2201 17.2201 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 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3498 PWs) bands (ev): -20.7285 -20.7285 -20.6374 -20.6374 -3.7689 -3.7689 -3.6112 -3.6112 -2.8147 -2.8147 -2.5539 -2.5539 -2.3952 -2.3952 -2.2094 -2.2094 7.0012 7.0012 8.8830 8.8830 8.9858 8.9858 9.1817 9.1817 9.5261 9.5261 9.5508 9.5508 9.9942 9.9942 10.1592 10.1592 10.4228 10.4228 10.4947 10.4947 10.5771 10.5771 10.8843 10.8843 11.0736 11.0736 11.1039 11.1039 11.3667 11.3667 11.8090 11.8090 12.2274 12.2274 12.3469 12.3469 12.6809 12.6809 12.9456 12.9456 13.2334 13.2334 14.7634 14.7634 15.1307 15.1307 15.7833 15.7833 16.0559 16.0559 16.4136 16.4136 16.9188 16.9188 17.0113 17.0113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3521 PWs) bands (ev): -20.7225 -20.7225 -20.6434 -20.6434 -3.7661 -3.7661 -3.6190 -3.6190 -2.8144 -2.8144 -2.5475 -2.5475 -2.4027 -2.4027 -2.2042 -2.2042 7.1666 7.1666 8.8123 8.8123 9.1045 9.1045 9.2055 9.2055 9.5492 9.5492 9.5833 9.5833 9.9244 9.9244 10.0589 10.0589 10.3044 10.3044 10.5643 10.5643 10.6427 10.6427 10.8910 10.8910 11.0552 11.0552 11.2710 11.2710 11.5023 11.5023 11.8449 11.8449 12.1230 12.1230 12.3514 12.3514 12.7238 12.7238 12.7837 12.7837 13.1640 13.1640 14.0659 14.0659 14.4175 14.4175 15.7128 15.7128 16.2845 16.2845 16.8552 16.8552 17.0334 17.0334 17.1819 17.1819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3497 PWs) bands (ev): -20.7058 -20.7058 -20.6600 -20.6600 -3.7449 -3.7449 -3.6503 -3.6503 -2.7839 -2.7839 -2.6097 -2.6097 -2.3484 -2.3484 -2.2189 -2.2189 7.5828 7.5828 8.4034 8.4034 9.3386 9.3386 9.5433 9.5433 9.6426 9.6426 9.8127 9.8127 9.8969 9.8969 10.1271 10.1271 10.2417 10.2417 10.5736 10.5736 10.7345 10.7345 10.8264 10.8264 11.1099 11.1099 11.2776 11.2776 11.4167 11.4167 11.5957 11.5957 11.8803 11.8803 12.1997 12.1997 12.5002 12.5002 12.6508 12.6508 12.9308 12.9308 13.2689 13.2689 14.4795 14.4795 15.3443 15.3443 16.4827 16.4827 16.9537 16.9537 17.4355 17.4355 17.6479 17.6480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3490 PWs) bands (ev): -20.6829 -20.6829 -20.6829 -20.6829 -3.7001 -3.7001 -3.7001 -3.7001 -2.7075 -2.7075 -2.7075 -2.7075 -2.2714 -2.2714 -2.2714 -2.2714 8.0148 8.0148 8.0148 8.0148 9.5454 9.5454 9.5454 9.5454 9.8754 9.8754 9.8754 9.8754 10.1630 10.1630 10.1630 10.1630 10.4497 10.4497 10.4497 10.4497 10.7815 10.7815 10.7815 10.7815 11.0607 11.0607 11.0607 11.0607 11.3080 11.3080 11.3080 11.3080 11.7368 11.7368 11.7368 11.7368 12.5033 12.5033 12.5034 12.5034 13.0065 13.0065 13.0065 13.0065 15.0742 15.0742 15.0742 15.0742 16.5772 16.5772 16.5773 16.5773 17.8189 17.8189 17.8189 17.8189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3528 PWs) bands (ev): -20.7440 -20.7440 -20.6221 -20.6221 -3.7984 -3.7984 -3.5496 -3.5496 -2.7858 -2.7858 -2.6431 -2.6431 -2.3414 -2.3414 -2.2328 -2.2328 6.6267 6.6267 8.5236 8.5236 8.8821 8.8821 8.9576 8.9576 9.0803 9.0803 9.5931 9.5931 9.7016 9.7016 9.8942 9.8942 10.1271 10.1271 10.6572 10.6572 11.2597 11.2597 11.4450 11.4450 11.6781 11.6781 11.8595 11.8595 11.9475 11.9475 12.1178 12.1178 12.3013 12.3013 12.5414 12.5414 12.8124 12.8124 12.9965 12.9965 13.4757 13.4757 13.9896 13.9896 14.3360 14.3360 15.3265 15.3265 16.0945 16.0945 16.3401 16.3401 16.6165 16.6165 17.2808 17.2808 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 3521 PWs) bands (ev): -20.7523 -20.7523 -20.6138 -20.6138 -3.8111 -3.8111 -3.5198 -3.5198 -2.7947 -2.7947 -2.6494 -2.6494 -2.3415 -2.3415 -2.2314 -2.2314 6.4073 6.4073 8.5741 8.5741 8.7277 8.7277 8.7719 8.7719 8.9123 8.9123 9.5858 9.5858 9.6382 9.6382 9.8267 9.8267 10.0638 10.0638 10.6107 10.6107 11.4113 11.4113 11.6673 11.6673 11.8916 11.8916 11.9768 11.9768 12.1671 12.1671 12.1956 12.1956 12.4380 12.4380 12.7207 12.7207 12.8872 12.8872 13.4271 13.4271 13.6665 13.6665 14.0061 14.0061 14.2288 14.2288 15.3812 15.3812 15.7185 15.7185 16.1614 16.1614 16.4901 16.4901 17.2653 17.2654 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 0.1535 0.1535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3513 PWs) bands (ev): -20.7227 -20.7227 -20.6432 -20.6432 -3.7699 -3.7699 -3.6117 -3.6117 -2.8032 -2.8032 -2.5787 -2.5787 -2.3805 -2.3805 -2.2101 -2.2101 7.1828 7.1828 8.5905 8.5905 9.1515 9.1515 9.2758 9.2758 9.4670 9.4670 9.6887 9.6887 9.7895 9.7895 10.0365 10.0365 10.1740 10.1740 10.5891 10.5891 10.7670 10.7670 11.0096 11.0096 11.2643 11.2643 11.5851 11.5851 11.6246 11.6246 11.8276 11.8276 12.0970 12.0970 12.3825 12.3825 12.5935 12.5935 12.8182 12.8182 13.0434 13.0434 13.7454 13.7454 14.2220 14.2220 15.2199 15.2199 16.6904 16.6904 16.8101 16.8101 17.1695 17.1695 17.3358 17.3358 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 0.2294 0.2294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3534 PWs) bands (ev): -20.7057 -20.7057 -20.6601 -20.6601 -3.7503 -3.7503 -3.6484 -3.6484 -2.8185 -2.8185 -2.5198 -2.5198 -2.4229 -2.4229 -2.1943 -2.1943 7.5926 7.5926 8.6838 8.6838 9.3065 9.3065 9.4096 9.4096 9.5079 9.5079 9.7649 9.7649 9.8664 9.8664 9.9477 9.9477 10.2029 10.2029 10.5036 10.5036 10.6753 10.6753 10.8401 10.8401 11.0597 11.0597 11.2918 11.2918 11.5621 11.5621 11.7698 11.7698 11.9431 11.9431 12.3124 12.3124 12.4272 12.4272 12.6360 12.6360 13.0388 13.0388 13.5508 13.5508 14.2343 14.2343 15.1542 15.1542 16.9170 16.9170 17.0065 17.0065 17.2636 17.2636 17.3956 17.3956 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 0.1077 0.1077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3521 PWs) bands (ev): -20.7225 -20.7225 -20.6434 -20.6434 -3.7661 -3.7661 -3.6190 -3.6190 -2.8144 -2.8144 -2.5475 -2.5475 -2.4027 -2.4027 -2.2042 -2.2042 7.1666 7.1666 8.8123 8.8123 9.1044 9.1044 9.2055 9.2055 9.5492 9.5492 9.5833 9.5833 9.9244 9.9244 10.0589 10.0589 10.3044 10.3044 10.5643 10.5643 10.6427 10.6427 10.8910 10.8910 11.0552 11.0552 11.2710 11.2710 11.5023 11.5023 11.8449 11.8449 12.1230 12.1230 12.3514 12.3514 12.7238 12.7238 12.7837 12.7837 13.1640 13.1640 14.0659 14.0659 14.4175 14.4175 15.7128 15.7128 16.2845 16.2845 16.8552 16.8552 17.0334 17.0334 17.1819 17.1819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3521 PWs) bands (ev): -20.7287 -20.7287 -20.6372 -20.6372 -3.7764 -3.7764 -3.6002 -3.6002 -2.8154 -2.8154 -2.5526 -2.5526 -2.4030 -2.4030 -2.2054 -2.2054 7.0193 7.0193 8.8042 8.8042 9.0234 9.0234 9.0989 9.0989 9.4142 9.4142 9.5962 9.5962 9.8465 9.8465 9.9580 9.9580 10.2448 10.2448 10.5929 10.5929 10.7488 10.7488 10.9847 10.9847 11.2377 11.2377 11.5569 11.5569 11.6176 11.6176 11.9539 11.9539 12.1995 12.1995 12.3805 12.3805 12.7579 12.7579 12.8286 12.8286 13.2334 13.2334 14.0462 14.0462 14.2784 14.2784 15.8779 15.8779 16.1605 16.1605 16.6829 16.6829 17.0353 17.0354 17.2200 17.2202 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 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3513 PWs) bands (ev): -20.7227 -20.7227 -20.6432 -20.6432 -3.7699 -3.7699 -3.6117 -3.6117 -2.8032 -2.8032 -2.5787 -2.5787 -2.3805 -2.3805 -2.2101 -2.2101 7.1828 7.1828 8.5905 8.5905 9.1515 9.1515 9.2758 9.2758 9.4670 9.4670 9.6887 9.6887 9.7895 9.7895 10.0365 10.0365 10.1740 10.1740 10.5891 10.5891 10.7670 10.7670 11.0096 11.0096 11.2643 11.2643 11.5851 11.5851 11.6245 11.6245 11.8276 11.8276 12.0970 12.0970 12.3825 12.3825 12.5935 12.5935 12.8182 12.8182 13.0434 13.0434 13.7454 13.7454 14.2220 14.2220 15.2199 15.2199 16.6904 16.6904 16.8101 16.8101 17.1695 17.1695 17.3358 17.3358 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 0.2294 0.2294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3497 PWs) bands (ev): -20.7058 -20.7058 -20.6600 -20.6600 -3.7449 -3.7449 -3.6503 -3.6503 -2.7839 -2.7839 -2.6097 -2.6097 -2.3484 -2.3484 -2.2189 -2.2189 7.5828 7.5828 8.4034 8.4034 9.3386 9.3386 9.5433 9.5433 9.6426 9.6426 9.8127 9.8127 9.8969 9.8969 10.1271 10.1271 10.2417 10.2417 10.5736 10.5736 10.7345 10.7345 10.8264 10.8264 11.1099 11.1099 11.2776 11.2776 11.4167 11.4167 11.5957 11.5957 11.8803 11.8803 12.1997 12.1997 12.5002 12.5002 12.6508 12.6508 12.9308 12.9308 13.2689 13.2689 14.4795 14.4795 15.3443 15.3443 16.4827 16.4827 16.9537 16.9537 17.4355 17.4355 17.6479 17.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3506 PWs) bands (ev): -20.6829 -20.6829 -20.6828 -20.6828 -3.7314 -3.7314 -3.6724 -3.6724 -2.8034 -2.8034 -2.5661 -2.5661 -2.3797 -2.3797 -2.2022 -2.2022 8.1154 8.1154 8.1294 8.1294 9.4049 9.4049 9.5193 9.5193 9.6531 9.6531 9.8333 9.8333 9.9333 9.9333 10.0455 10.0455 10.4007 10.4007 10.5092 10.5092 10.7327 10.7327 10.7723 10.7723 10.9640 10.9640 11.2474 11.2474 11.2641 11.2641 11.5985 11.5985 11.8020 11.8020 12.1953 12.1953 12.4221 12.4221 12.5470 12.5470 13.0816 13.0816 13.1536 13.1536 14.6152 14.6152 14.7660 14.7660 16.9361 16.9361 16.9921 16.9921 17.5025 17.5025 17.6125 17.6125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3534 PWs) bands (ev): -20.7057 -20.7057 -20.6601 -20.6601 -3.7503 -3.7503 -3.6484 -3.6484 -2.8185 -2.8185 -2.5198 -2.5198 -2.4229 -2.4229 -2.1943 -2.1943 7.5926 7.5926 8.6838 8.6838 9.3065 9.3065 9.4096 9.4096 9.5079 9.5079 9.7649 9.7649 9.8664 9.8664 9.9477 9.9477 10.2029 10.2029 10.5036 10.5036 10.6753 10.6753 10.8401 10.8401 11.0597 11.0597 11.2918 11.2918 11.5621 11.5621 11.7698 11.7698 11.9431 11.9431 12.3124 12.3124 12.4272 12.4272 12.6360 12.6360 13.0388 13.0388 13.5508 13.5508 14.2343 14.2343 15.1542 15.1542 16.9170 16.9170 17.0065 17.0065 17.2636 17.2636 17.3956 17.3956 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 0.1077 0.1077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3498 PWs) bands (ev): -20.7057 -20.7057 -20.6601 -20.6601 -3.7507 -3.7507 -3.6479 -3.6479 -2.8187 -2.8187 -2.5185 -2.5185 -2.4243 -2.4243 -2.1940 -2.1940 7.5809 7.5809 8.7537 8.7537 9.2791 9.2791 9.3839 9.3839 9.6042 9.6042 9.7234 9.7234 9.8456 9.8456 9.9394 9.9394 10.0633 10.0633 10.4380 10.4380 10.5870 10.5870 10.9274 10.9274 11.2655 11.2655 11.3708 11.3708 11.6297 11.6297 11.6843 11.6843 12.0416 12.0416 12.2955 12.2955 12.4099 12.4099 12.5320 12.5320 13.0758 13.0758 13.3866 13.3866 14.0555 14.0555 15.7245 15.7245 16.3947 16.3947 17.2163 17.2163 17.2789 17.2789 17.4216 17.4216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3534 PWs) bands (ev): -20.7057 -20.7057 -20.6601 -20.6601 -3.7503 -3.7503 -3.6484 -3.6484 -2.8185 -2.8185 -2.5198 -2.5198 -2.4229 -2.4229 -2.1943 -2.1943 7.5926 7.5926 8.6838 8.6838 9.3065 9.3065 9.4096 9.4096 9.5079 9.5079 9.7649 9.7649 9.8664 9.8664 9.9477 9.9477 10.2029 10.2029 10.5036 10.5036 10.6753 10.6753 10.8401 10.8401 11.0597 11.0597 11.2918 11.2918 11.5621 11.5621 11.7698 11.7698 11.9431 11.9431 12.3124 12.3124 12.4272 12.4272 12.6360 12.6360 13.0388 13.0388 13.5508 13.5508 14.2343 14.2343 15.1542 15.1542 16.9171 16.9171 17.0065 17.0065 17.2636 17.2636 17.3956 17.3956 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 0.1077 0.1077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.2055 ev ! total energy = -401.46742059 Ry Harris-Foulkes estimate = -401.46742059 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 25.88989154 Ry hartree contribution = 40.98114669 Ry xc contribution = -131.89336590 Ry ewald contribution = -336.44484071 Ry smearing contrib. (-TS) = -0.00025221 Ry convergence has been achieved in 11 iterations Writing output data file SrPt2.save init_run : 2.51s CPU 2.62s WALL ( 1 calls) electrons : 74.06s CPU 74.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.21s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 62.24s CPU 63.01s WALL ( 11 calls) sum_band : 10.34s CPU 10.44s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.42s CPU 1.45s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 736 calls) cegterg : 60.14s CPU 60.82s WALL ( 352 calls) Called by sum_band: sum_band:bec : 2.41s CPU 2.36s WALL ( 352 calls) addusdens : 0.96s CPU 0.96s WALL ( 11 calls) Called by *egterg: h_psi : 38.68s CPU 39.29s WALL ( 1776 calls) s_psi : 2.63s CPU 2.82s WALL ( 1776 calls) g_psi : 0.07s CPU 0.06s WALL ( 1392 calls) cdiaghg : 16.40s CPU 16.01s WALL ( 1744 calls) cegterg:over : 1.71s CPU 1.69s WALL ( 1392 calls) cegterg:upda : 1.10s CPU 1.30s WALL ( 1392 calls) cegterg:last : 0.47s CPU 0.53s WALL ( 384 calls) cdiaghg:chol : 0.85s CPU 0.93s WALL ( 1744 calls) cdiaghg:inve : 0.64s CPU 0.63s WALL ( 1744 calls) cdiaghg:para : 0.97s CPU 1.07s WALL ( 3488 calls) Called by h_psi: h_psi:vloc : 32.38s CPU 33.21s WALL ( 1776 calls) h_psi:vnl : 6.22s CPU 6.00s WALL ( 1776 calls) add_vuspsi : 3.44s CPU 3.36s WALL ( 1776 calls) General routines calbec : 3.70s CPU 3.49s WALL ( 2128 calls) fft : 0.15s CPU 0.16s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 34.53s CPU 35.57s WALL ( 348892 calls) interpolate : 0.04s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 11.00s CPU 11.55s WALL ( 349340 calls) PWSCF : 1m20.08s CPU 1m22.38s WALL This run was terminated on: 21: 8:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=