Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:20 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 82 51 14 2983 1447 216 Max 84 52 15 2986 1460 220 Sum 2989 1843 517 107395 52345 7823 bravais-lattice index = 14 lattice parameter (alat) = 9.9977 a.u. unit-cell volume = 706.6260 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 67.0000 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)= 9.997733 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 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: 107395 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 52345 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 384, 70) NL pseudopotentials 0.48 Mb ( 192, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2984) G-vector shells 0.01 Mb ( 667) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.64 Mb ( 384, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.35 Mb ( 164, 2, 70) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 57.98672, renormalised to 58.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 41.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 4.3 total cpu time spent up to now is 20.0 secs total energy = -455.31564763 Ry Harris-Foulkes estimate = -455.60413824 Ry estimated scf accuracy < 0.43635741 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-04, avg # of iterations = 2.7 total cpu time spent up to now is 27.5 secs total energy = -455.40795258 Ry Harris-Foulkes estimate = -455.59959637 Ry estimated scf accuracy < 0.37384349 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 2.1 total cpu time spent up to now is 34.3 secs total energy = -455.48660839 Ry Harris-Foulkes estimate = -455.48712649 Ry estimated scf accuracy < 0.00207094 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.57E-06, avg # of iterations = 6.0 total cpu time spent up to now is 46.3 secs total energy = -455.48874231 Ry Harris-Foulkes estimate = -455.48919250 Ry estimated scf accuracy < 0.00107820 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 2.5 total cpu time spent up to now is 52.2 secs total energy = -455.48883385 Ry Harris-Foulkes estimate = -455.48886319 Ry estimated scf accuracy < 0.00009357 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 3.0 total cpu time spent up to now is 60.7 secs total energy = -455.48886372 Ry Harris-Foulkes estimate = -455.48887476 Ry estimated scf accuracy < 0.00002884 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-08, avg # of iterations = 2.3 total cpu time spent up to now is 67.4 secs total energy = -455.48886960 Ry Harris-Foulkes estimate = -455.48887032 Ry estimated scf accuracy < 0.00000212 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-09, avg # of iterations = 2.7 total cpu time spent up to now is 74.6 secs total energy = -455.48887009 Ry Harris-Foulkes estimate = -455.48887011 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 4.0 total cpu time spent up to now is 84.1 secs total energy = -455.48887010 Ry Harris-Foulkes estimate = -455.48887013 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 2.0 total cpu time spent up to now is 90.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6567 PWs) bands (ev): -39.9743 -39.9743 -39.9652 -39.9652 -12.0602 -12.0602 -12.0179 -12.0179 -11.8831 -11.8831 -11.8831 -11.8831 -11.8395 -11.8395 -11.8395 -11.8395 2.2013 2.2013 5.1877 5.1877 5.2100 5.2100 5.2149 5.2149 5.2149 5.2149 6.3454 6.3454 6.3454 6.3454 6.7383 6.7383 6.7383 6.7383 7.3872 7.3872 9.7535 9.7535 9.7535 9.7535 9.8236 9.8236 9.8236 9.8236 10.0306 10.0306 10.4726 10.4726 10.6523 10.6523 10.6523 10.6523 12.1265 12.1265 12.2698 12.2698 12.5868 12.5868 12.5868 12.5868 12.9060 12.9060 12.9060 12.9060 13.1250 13.1250 15.5961 15.5961 15.5961 15.5961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6531 PWs) bands (ev): -39.9739 -39.9739 -39.9657 -39.9657 -12.0583 -12.0583 -12.0211 -12.0211 -11.8841 -11.8841 -11.8792 -11.8792 -11.8423 -11.8423 -11.8383 -11.8383 2.4494 2.4494 5.2734 5.2734 5.3649 5.3649 5.3718 5.3718 5.4094 5.4094 6.4280 6.4280 6.4542 6.4542 6.7749 6.7749 6.8738 6.8738 7.4940 7.4940 9.3376 9.3376 9.5041 9.5041 9.7349 9.7349 9.7729 9.7729 9.8441 9.8441 10.1817 10.1817 10.4717 10.4717 10.5032 10.5032 11.0919 11.0919 11.4432 11.4432 11.5656 11.5656 12.4769 12.4769 12.8460 12.8460 13.6428 13.6428 13.9085 13.9085 15.5340 15.5340 15.7101 15.7101 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 0.9568 0.9568 0.0000 0.0000 0.0000 0.0000 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 ( 6549 PWs) bands (ev): -39.9728 -39.9728 -39.9668 -39.9668 -12.0540 -12.0540 -12.0284 -12.0284 -11.8861 -11.8861 -11.8709 -11.8709 -11.8489 -11.8489 -11.8362 -11.8362 3.0327 3.0327 5.5497 5.5497 5.6829 5.6829 5.7075 5.7075 5.9268 5.9268 6.7146 6.7146 6.7993 6.7993 6.8909 6.8909 7.3014 7.3014 7.8552 7.8552 8.2455 8.2455 8.8249 8.8249 8.9210 8.9210 9.1288 9.1288 9.5627 9.5627 9.5804 9.5804 9.8857 9.8857 9.9041 9.9041 10.3627 10.3627 10.5153 10.5153 10.8231 10.8231 12.4681 12.4681 12.9796 12.9796 13.9454 13.9454 14.5253 14.5253 15.5693 15.5693 16.0411 16.0411 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 k = 0.0000 0.0000-0.6124 ( 6550 PWs) bands (ev): -39.9720 -39.9720 -39.9675 -39.9675 -12.0511 -12.0511 -12.0329 -12.0329 -11.8870 -11.8870 -11.8652 -11.8652 -11.8537 -11.8537 -11.8352 -11.8352 3.3798 3.3798 5.8188 5.8188 5.8243 5.8243 6.0681 6.0681 6.2675 6.2675 6.8084 6.8084 7.2101 7.2101 7.2186 7.2186 7.6316 7.6316 7.6495 7.6495 7.8142 7.8142 8.0855 8.0855 8.4455 8.4455 8.6961 8.6961 8.8831 8.8831 8.9095 8.9095 9.7715 9.7715 9.8561 9.8561 10.0554 10.0554 10.4929 10.4929 10.6843 10.6843 12.4651 12.4651 13.0288 13.0288 13.9750 13.9750 14.6445 14.6445 15.6474 15.6474 16.2025 16.2025 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 k = 0.0000 0.1925-0.0680 ( 6531 PWs) bands (ev): -39.9739 -39.9739 -39.9657 -39.9657 -12.0583 -12.0583 -12.0211 -12.0211 -11.8841 -11.8841 -11.8792 -11.8792 -11.8423 -11.8423 -11.8383 -11.8383 2.4494 2.4494 5.2734 5.2734 5.3649 5.3649 5.3718 5.3718 5.4094 5.4094 6.4280 6.4280 6.4542 6.4542 6.7749 6.7749 6.8738 6.8738 7.4940 7.4940 9.3376 9.3376 9.5041 9.5041 9.7349 9.7349 9.7729 9.7729 9.8441 9.8441 10.1818 10.1818 10.4717 10.4717 10.5031 10.5031 11.0919 11.0919 11.4432 11.4432 11.5656 11.5656 12.4769 12.4769 12.8460 12.8460 13.6428 13.6428 13.9085 13.9085 15.5340 15.5340 15.7101 15.7101 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 0.9568 0.9568 0.0000 0.0000 0.0000 0.0000 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 ( 6527 PWs) bands (ev): -39.9737 -39.9737 -39.9658 -39.9658 -12.0577 -12.0577 -12.0221 -12.0221 -11.8817 -11.8817 -11.8810 -11.8810 -11.8411 -11.8411 -11.8398 -11.8398 2.5417 2.5417 5.2459 5.2459 5.4438 5.4438 5.4624 5.4624 5.4747 5.4747 6.3792 6.3792 6.5639 6.5639 6.8104 6.8104 6.8882 6.8882 7.5207 7.5207 9.2752 9.2752 9.4211 9.4211 9.6228 9.6228 9.6857 9.6857 9.8164 9.8164 10.2446 10.2446 10.2629 10.2629 10.5041 10.5041 11.1303 11.1303 11.3169 11.3169 11.4495 11.4495 11.8014 11.8014 13.1757 13.1757 13.6432 13.6432 13.7567 13.7567 14.8627 14.8627 16.5087 16.5087 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 0.5688 0.5688 0.0000 0.0000 0.0000 0.0000 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 ( 6529 PWs) bands (ev): -39.9728 -39.9728 -39.9667 -39.9667 -12.0541 -12.0541 -12.0281 -12.0281 -11.8844 -11.8844 -11.8738 -11.8738 -11.8464 -11.8464 -11.8375 -11.8375 3.0601 3.0601 5.3659 5.3659 5.7632 5.7632 5.7928 5.7928 5.8988 5.8988 6.5352 6.5352 6.8017 6.8017 6.9345 6.9345 7.2106 7.2106 7.8018 7.8018 8.3572 8.3572 8.8724 8.8724 9.1486 9.1486 9.3507 9.3507 9.5879 9.5879 9.6437 9.6437 9.8110 9.8110 10.0355 10.0355 10.3852 10.3852 10.5487 10.5487 11.1926 11.1926 11.6700 11.6700 12.4446 12.4446 13.8528 13.8528 14.1651 14.1651 15.5853 15.5853 16.9312 16.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 6523 PWs) bands (ev): -39.9717 -39.9717 -39.9678 -39.9678 -12.0501 -12.0501 -12.0341 -12.0341 -11.8867 -11.8867 -11.8650 -11.8650 -11.8536 -11.8536 -11.8353 -11.8353 3.5940 3.5940 5.7176 5.7176 5.9970 5.9970 6.0898 6.0898 6.3824 6.3824 6.6617 6.6617 7.0767 7.0767 7.2232 7.2232 7.4632 7.4632 7.7519 7.7519 7.8435 7.8435 8.1664 8.1664 8.4610 8.4610 8.6464 8.6464 8.9630 8.9630 9.2056 9.2056 9.6727 9.6727 9.8441 9.8441 10.1720 10.1720 10.3204 10.3204 10.6715 10.6715 11.6834 11.6834 12.1903 12.1903 13.8304 13.8304 14.3552 14.3552 16.7162 16.7162 17.1932 17.1932 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 k = 0.0000 0.1925-0.4763 ( 6552 PWs) bands (ev): -39.9720 -39.9720 -39.9675 -39.9675 -12.0514 -12.0514 -12.0325 -12.0325 -11.8868 -11.8868 -11.8661 -11.8661 -11.8529 -11.8529 -11.8354 -11.8354 3.4445 3.4445 5.6286 5.6286 5.9128 5.9128 6.0170 6.0170 6.2737 6.2737 6.8058 6.8058 6.8326 6.8326 7.0560 7.0560 7.3798 7.3798 7.7395 7.7395 8.0175 8.0175 8.3628 8.3628 8.5405 8.5405 8.8540 8.8540 9.1753 9.1753 9.4440 9.4440 9.7542 9.7542 9.8686 9.8686 10.2653 10.2653 10.3601 10.3601 10.7358 10.7358 11.7216 11.7216 12.0691 12.0691 13.8656 13.8656 14.5713 14.5713 16.3003 16.3003 17.3412 17.3412 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 k = 0.0000 0.1925-0.2722 ( 6545 PWs) bands (ev): -39.9732 -39.9732 -39.9664 -39.9664 -12.0557 -12.0557 -12.0257 -12.0257 -11.8851 -11.8851 -11.8745 -11.8745 -11.8461 -11.8461 -11.8372 -11.8372 2.8332 2.8332 5.3609 5.3609 5.6105 5.6105 5.6314 5.6314 5.7240 5.7240 6.4965 6.4965 6.6549 6.6549 6.8509 6.8509 7.1121 7.1121 7.7006 7.7006 8.6969 8.6969 9.0513 9.0513 9.3680 9.3680 9.5623 9.5623 9.6889 9.6889 9.7884 9.7884 9.9512 9.9512 10.2342 10.2342 10.4561 10.4561 11.1694 11.1694 11.3868 11.3868 11.9251 11.9251 12.0869 12.0869 13.8076 13.8076 14.8966 14.8966 15.1514 15.1514 16.7069 16.7069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0695 0.0695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 6549 PWs) bands (ev): -39.9728 -39.9728 -39.9668 -39.9668 -12.0540 -12.0540 -12.0284 -12.0284 -11.8861 -11.8861 -11.8709 -11.8709 -11.8489 -11.8489 -11.8362 -11.8362 3.0327 3.0327 5.5497 5.5497 5.6829 5.6829 5.7075 5.7075 5.9268 5.9268 6.7147 6.7147 6.7993 6.7993 6.8909 6.8909 7.3014 7.3014 7.8552 7.8552 8.2455 8.2455 8.8249 8.8249 8.9210 8.9210 9.1288 9.1288 9.5627 9.5627 9.5804 9.5804 9.8857 9.8857 9.9040 9.9040 10.3627 10.3627 10.5153 10.5153 10.8231 10.8231 12.4681 12.4681 12.9797 12.9797 13.9454 13.9454 14.5253 14.5253 15.5693 15.5693 16.0411 16.0411 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 k = 0.0000 0.3849 0.0680 ( 6529 PWs) bands (ev): -39.9728 -39.9728 -39.9667 -39.9667 -12.0541 -12.0541 -12.0281 -12.0281 -11.8844 -11.8844 -11.8738 -11.8738 -11.8464 -11.8464 -11.8375 -11.8375 3.0601 3.0601 5.3659 5.3659 5.7632 5.7632 5.7928 5.7928 5.8988 5.8988 6.5352 6.5352 6.8017 6.8017 6.9345 6.9345 7.2106 7.2106 7.8018 7.8018 8.3572 8.3572 8.8724 8.8724 9.1486 9.1486 9.3507 9.3507 9.5879 9.5879 9.6437 9.6437 9.8110 9.8110 10.0355 10.0355 10.3852 10.3852 10.5486 10.5486 11.1926 11.1926 11.6700 11.6700 12.4446 12.4446 13.8528 13.8528 14.1651 14.1651 15.5853 15.5853 16.9312 16.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 6534 PWs) bands (ev): -39.9720 -39.9720 -39.9675 -39.9675 -12.0514 -12.0514 -12.0321 -12.0321 -11.8795 -11.8795 -11.8782 -11.8782 -11.8429 -11.8429 -11.8407 -11.8407 3.4900 3.4900 5.2484 5.2484 6.0944 6.0944 6.1035 6.1035 6.1785 6.1785 6.5903 6.5903 7.0222 7.0222 7.1537 7.1537 7.2750 7.2750 7.8614 7.8614 7.9588 7.9588 8.6194 8.6194 8.9940 8.9940 9.0780 9.0780 9.3539 9.3539 9.4608 9.4608 9.5204 9.5204 9.8325 9.8325 10.1910 10.1910 10.2318 10.2318 10.4554 10.4554 10.8471 10.8471 13.3083 13.3083 13.8922 13.8922 14.0206 14.0206 14.2406 14.2406 18.3766 18.3766 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 k = 0.0000 0.3849-0.7485 ( 6543 PWs) bands (ev): -39.9709 -39.9709 -39.9686 -39.9686 -12.0473 -12.0473 -12.0377 -12.0377 -11.8842 -11.8842 -11.8702 -11.8702 -11.8487 -11.8487 -11.8372 -11.8372 4.1263 4.1263 5.2107 5.2107 6.2262 6.2262 6.4802 6.4802 6.5921 6.5921 6.8863 6.8863 7.0086 7.0086 7.2701 7.2701 7.3802 7.3802 7.7845 7.7845 8.0095 8.0095 8.0688 8.0688 8.4468 8.4468 8.5738 8.5738 8.8771 8.8771 9.0399 9.0399 9.3676 9.3676 9.6646 9.6646 9.9583 9.9583 10.1202 10.1202 10.4571 10.4571 10.7437 10.7437 12.2840 12.2840 13.6188 13.6188 14.2066 14.2066 15.6752 15.6752 18.5832 18.5833 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 k = 0.0000 0.3849-0.5443 ( 6557 PWs) bands (ev): -39.9709 -39.9709 -39.9687 -39.9687 -12.0475 -12.0475 -12.0377 -12.0377 -11.8870 -11.8870 -11.8617 -11.8617 -11.8566 -11.8566 -11.8351 -11.8351 4.1001 4.1001 5.5568 5.5568 6.1733 6.1733 6.2520 6.2520 6.6924 6.6924 6.7896 6.7896 6.9138 6.9138 7.0816 7.0816 7.2486 7.2486 7.6889 7.6889 7.7340 7.7340 8.2835 8.2835 8.5308 8.5308 8.7466 8.7466 9.0563 9.0563 9.1408 9.1408 9.6336 9.6336 9.7224 9.7224 9.8764 9.8764 10.0851 10.0851 10.5705 10.5705 10.8361 10.8361 11.5349 11.5349 13.7285 13.7285 14.3670 14.3670 17.5503 17.5503 18.0338 18.0339 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 k = 0.0000 0.3849-0.3402 ( 6552 PWs) bands (ev): -39.9720 -39.9720 -39.9675 -39.9675 -12.0514 -12.0514 -12.0325 -12.0325 -11.8868 -11.8868 -11.8661 -11.8661 -11.8529 -11.8529 -11.8354 -11.8354 3.4445 3.4445 5.6286 5.6286 5.9128 5.9128 6.0170 6.0170 6.2737 6.2737 6.8058 6.8058 6.8327 6.8327 7.0560 7.0560 7.3798 7.3798 7.7395 7.7395 8.0175 8.0175 8.3628 8.3628 8.5405 8.5405 8.8540 8.8540 9.1753 9.1753 9.4440 9.4440 9.7542 9.7542 9.8686 9.8686 10.2653 10.2653 10.3601 10.3601 10.7357 10.7357 11.7216 11.7216 12.0692 12.0692 13.8656 13.8656 14.5713 14.5713 16.3003 16.3003 17.3412 17.3412 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 k = 0.0000-0.5774 0.2041 ( 6550 PWs) bands (ev): -39.9720 -39.9720 -39.9675 -39.9675 -12.0511 -12.0511 -12.0329 -12.0329 -11.8870 -11.8870 -11.8652 -11.8652 -11.8537 -11.8537 -11.8352 -11.8352 3.3798 3.3798 5.8188 5.8188 5.8243 5.8243 6.0681 6.0681 6.2675 6.2675 6.8084 6.8084 7.2102 7.2102 7.2186 7.2186 7.6316 7.6316 7.6495 7.6495 7.8141 7.8141 8.0856 8.0856 8.4456 8.4456 8.6961 8.6961 8.8830 8.8830 8.9096 8.9096 9.7715 9.7715 9.8561 9.8561 10.0553 10.0553 10.4928 10.4928 10.6842 10.6842 12.4651 12.4651 13.0288 13.0288 13.9751 13.9751 14.6445 14.6445 15.6474 15.6474 16.2025 16.2025 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 k = 0.0000-0.5774 0.4082 ( 6523 PWs) bands (ev): -39.9717 -39.9717 -39.9678 -39.9678 -12.0501 -12.0501 -12.0341 -12.0341 -11.8867 -11.8867 -11.8650 -11.8650 -11.8536 -11.8536 -11.8353 -11.8353 3.5940 3.5940 5.7176 5.7176 5.9970 5.9970 6.0897 6.0897 6.3824 6.3824 6.6617 6.6617 7.0768 7.0768 7.2232 7.2232 7.4632 7.4632 7.7519 7.7519 7.8435 7.8435 8.1665 8.1665 8.4610 8.4610 8.6465 8.6465 8.9630 8.9630 9.2056 9.2056 9.6727 9.6727 9.8441 9.8441 10.1719 10.1719 10.3204 10.3204 10.6715 10.6715 11.6834 11.6834 12.1903 12.1903 13.8304 13.8304 14.3552 14.3552 16.7162 16.7162 17.1932 17.1932 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 k = 0.0000-0.5774 0.6124 ( 6543 PWs) bands (ev): -39.9709 -39.9709 -39.9686 -39.9686 -12.0473 -12.0473 -12.0377 -12.0377 -11.8842 -11.8842 -11.8702 -11.8702 -11.8487 -11.8487 -11.8372 -11.8372 4.1263 4.1263 5.2107 5.2107 6.2262 6.2262 6.4802 6.4802 6.5921 6.5921 6.8863 6.8863 7.0086 7.0086 7.2701 7.2701 7.3802 7.3802 7.7845 7.7845 8.0095 8.0095 8.0688 8.0688 8.4468 8.4468 8.5738 8.5738 8.8771 8.8771 9.0399 9.0399 9.3676 9.3676 9.6646 9.6646 9.9583 9.9583 10.1201 10.1201 10.4571 10.4571 10.7437 10.7437 12.2840 12.2840 13.6188 13.6188 14.2066 14.2066 15.6752 15.6752 18.5833 18.5833 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 k = 0.0000-0.5774-0.4082 ( 6526 PWs) bands (ev): -39.9697 -39.9697 -39.9697 -39.9697 -12.0426 -12.0426 -12.0426 -12.0426 -11.8780 -11.8780 -11.8780 -11.8780 -11.8420 -11.8420 -11.8420 -11.8420 4.6906 4.6906 4.6906 4.6906 6.4992 6.4992 6.4992 6.4992 6.8573 6.8573 6.8573 6.8573 7.3421 7.3421 7.3421 7.3421 7.6442 7.6442 7.6442 7.6442 8.1300 8.1300 8.1300 8.1300 8.2560 8.2560 8.2561 8.2561 8.6502 8.6502 8.6502 8.6502 9.2398 9.2398 9.2398 9.2398 9.8975 9.8975 9.8975 9.8975 10.4940 10.4940 10.4941 10.4941 13.5099 13.5099 13.5099 13.5099 14.1665 14.1665 14.1665 14.1665 20.5035 20.5036 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 k = 0.1667 0.2887-0.2041 ( 6529 PWs) bands (ev): -39.9728 -39.9728 -39.9667 -39.9667 -12.0541 -12.0541 -12.0281 -12.0281 -11.8844 -11.8844 -11.8738 -11.8738 -11.8464 -11.8464 -11.8375 -11.8375 3.0601 3.0601 5.3659 5.3659 5.7632 5.7632 5.7928 5.7928 5.8988 5.8988 6.5352 6.5352 6.8017 6.8017 6.9345 6.9345 7.2106 7.2106 7.8018 7.8018 8.3572 8.3572 8.8724 8.8724 9.1486 9.1486 9.3507 9.3507 9.5879 9.5879 9.6437 9.6437 9.8110 9.8110 10.0354 10.0354 10.3852 10.3852 10.5486 10.5486 11.1926 11.1926 11.6700 11.6700 12.4446 12.4446 13.8528 13.8528 14.1651 14.1651 15.5853 15.5853 16.9312 16.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 6545 PWs) bands (ev): -39.9732 -39.9732 -39.9664 -39.9664 -12.0557 -12.0557 -12.0257 -12.0257 -11.8851 -11.8851 -11.8745 -11.8745 -11.8461 -11.8461 -11.8372 -11.8372 2.8332 2.8332 5.3609 5.3609 5.6105 5.6105 5.6314 5.6314 5.7240 5.7240 6.4965 6.4965 6.6549 6.6549 6.8509 6.8509 7.1121 7.1121 7.7006 7.7006 8.6970 8.6970 9.0514 9.0514 9.3680 9.3680 9.5623 9.5623 9.6889 9.6889 9.7883 9.7883 9.9513 9.9513 10.2342 10.2342 10.4561 10.4561 11.1694 11.1694 11.3868 11.3868 11.9251 11.9251 12.0869 12.0869 13.8076 13.8076 14.8965 14.8965 15.1514 15.1514 16.7069 16.7069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0695 0.0695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 6564 PWs) bands (ev): -39.9717 -39.9717 -39.9678 -39.9678 -12.0504 -12.0504 -12.0339 -12.0339 -11.8858 -11.8858 -11.8682 -11.8682 -11.8509 -11.8509 -11.8362 -11.8362 3.6549 3.6549 5.4238 5.4238 6.0263 6.0263 6.2247 6.2247 6.3508 6.3508 6.7451 6.7451 6.9250 6.9250 7.0942 7.0942 7.2827 7.2827 7.7347 7.7347 8.1117 8.1117 8.3011 8.3011 8.5361 8.5361 8.9384 8.9384 9.1166 9.1166 9.4095 9.4095 9.5728 9.5728 9.8786 9.8786 10.1080 10.1080 10.3499 10.3499 10.5697 10.5697 11.3901 11.3901 12.0916 12.0916 12.8930 12.8930 15.4831 15.4831 15.7722 15.7722 17.2379 17.2379 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 k = 0.1667 0.2887-0.6124 ( 6554 PWs) bands (ev): -39.9709 -39.9709 -39.9686 -39.9686 -12.0475 -12.0475 -12.0378 -12.0378 -11.8870 -11.8870 -11.8617 -11.8617 -11.8566 -11.8566 -11.8351 -11.8351 4.1073 4.1073 5.5131 5.5131 6.1929 6.1929 6.2762 6.2762 6.4983 6.4983 6.8061 6.8061 7.0077 7.0077 7.2126 7.2126 7.3915 7.3915 7.7036 7.7036 7.8338 7.8338 7.9983 7.9983 8.5024 8.5024 8.7346 8.7346 8.9199 8.9199 9.1172 9.1172 9.5162 9.5162 9.8012 9.8012 9.9181 9.9181 10.1461 10.1461 10.5238 10.5238 11.0705 11.0705 11.8492 11.8492 12.7269 12.7269 15.5339 15.5339 16.7001 16.7001 17.8156 17.8160 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 0.9907 0.9907 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 ( 6523 PWs) bands (ev): -39.9717 -39.9717 -39.9678 -39.9678 -12.0501 -12.0501 -12.0341 -12.0341 -11.8867 -11.8867 -11.8650 -11.8650 -11.8536 -11.8536 -11.8353 -11.8353 3.5940 3.5940 5.7176 5.7176 5.9970 5.9970 6.0897 6.0897 6.3824 6.3824 6.6617 6.6617 7.0768 7.0768 7.2232 7.2232 7.4633 7.4633 7.7519 7.7519 7.8435 7.8435 8.1665 8.1665 8.4610 8.4610 8.6465 8.6465 8.9630 8.9630 9.2057 9.2057 9.6727 9.6727 9.8441 9.8441 10.1719 10.1719 10.3204 10.3204 10.6714 10.6714 11.6834 11.6834 12.1903 12.1903 13.8304 13.8304 14.3552 14.3552 16.7162 16.7162 17.1932 17.1933 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 k = 0.1667-0.6736 0.3402 ( 6552 PWs) bands (ev): -39.9720 -39.9720 -39.9675 -39.9675 -12.0514 -12.0514 -12.0325 -12.0325 -11.8868 -11.8868 -11.8661 -11.8661 -11.8529 -11.8529 -11.8354 -11.8354 3.4445 3.4445 5.6286 5.6286 5.9128 5.9128 6.0170 6.0170 6.2737 6.2737 6.8058 6.8058 6.8327 6.8327 7.0560 7.0560 7.3799 7.3799 7.7395 7.7395 8.0175 8.0175 8.3628 8.3628 8.5406 8.5406 8.8540 8.8540 9.1753 9.1753 9.4440 9.4440 9.7542 9.7542 9.8686 9.8686 10.2653 10.2653 10.3600 10.3600 10.7357 10.7357 11.7216 11.7216 12.0691 12.0691 13.8656 13.8656 14.5713 14.5713 16.3003 16.3003 17.3412 17.3412 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 k = 0.1667-0.6736 0.5443 ( 6564 PWs) bands (ev): -39.9717 -39.9717 -39.9678 -39.9678 -12.0504 -12.0504 -12.0339 -12.0339 -11.8858 -11.8858 -11.8682 -11.8682 -11.8509 -11.8509 -11.8362 -11.8362 3.6549 3.6549 5.4238 5.4238 6.0263 6.0263 6.2247 6.2247 6.3508 6.3508 6.7451 6.7451 6.9250 6.9250 7.0942 7.0942 7.2827 7.2827 7.7347 7.7347 8.1117 8.1117 8.3011 8.3011 8.5361 8.5361 8.9384 8.9384 9.1166 9.1166 9.4095 9.4095 9.5728 9.5728 9.8786 9.8786 10.1080 10.1080 10.3499 10.3499 10.5697 10.5697 11.3901 11.3901 12.0916 12.0916 12.8930 12.8930 15.4831 15.4831 15.7722 15.7722 17.2379 17.2379 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 k = 0.1667-0.6736-0.4763 ( 6543 PWs) bands (ev): -39.9709 -39.9709 -39.9686 -39.9686 -12.0473 -12.0473 -12.0377 -12.0377 -11.8842 -11.8842 -11.8702 -11.8702 -11.8487 -11.8487 -11.8372 -11.8372 4.1263 4.1263 5.2107 5.2107 6.2262 6.2262 6.4802 6.4802 6.5921 6.5921 6.8863 6.8863 7.0086 7.0086 7.2701 7.2701 7.3802 7.3802 7.7845 7.7845 8.0095 8.0095 8.0688 8.0688 8.4468 8.4468 8.5738 8.5738 8.8771 8.8771 9.0399 9.0399 9.3676 9.3676 9.6646 9.6646 9.9583 9.9583 10.1202 10.1202 10.4571 10.4571 10.7437 10.7437 12.2840 12.2840 13.6188 13.6188 14.2066 14.2066 15.6752 15.6752 18.5833 18.5833 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 k = 0.1667-0.6736-0.2722 ( 6574 PWs) bands (ev): -39.9698 -39.9698 -39.9698 -39.9698 -12.0445 -12.0445 -12.0412 -12.0412 -11.8858 -11.8858 -11.8662 -11.8662 -11.8523 -11.8523 -11.8361 -11.8361 4.7802 4.7802 4.7968 4.7968 6.2773 6.2773 6.3710 6.3710 6.7531 6.7531 7.0282 7.0282 7.1113 7.1113 7.2594 7.2594 7.4781 7.4781 7.6897 7.6897 7.9276 7.9276 8.0453 8.0453 8.1424 8.1424 8.5761 8.5761 8.8032 8.8032 8.9818 8.9818 9.2926 9.2926 9.5919 9.5919 9.9653 9.9653 9.9965 9.9965 10.5737 10.5737 10.6568 10.6568 12.2363 12.2363 12.4400 12.4400 15.6873 15.6873 15.7598 15.7598 18.2865 18.2867 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 k = 0.1667-0.6736-0.0680 ( 6554 PWs) bands (ev): -39.9709 -39.9709 -39.9686 -39.9686 -12.0475 -12.0475 -12.0378 -12.0378 -11.8870 -11.8870 -11.8617 -11.8617 -11.8566 -11.8566 -11.8351 -11.8351 4.1073 4.1073 5.5131 5.5131 6.1929 6.1929 6.2762 6.2762 6.4983 6.4983 6.8061 6.8061 7.0077 7.0077 7.2126 7.2126 7.3915 7.3915 7.7037 7.7037 7.8338 7.8338 7.9983 7.9983 8.5024 8.5024 8.7346 8.7346 8.9199 8.9199 9.1172 9.1172 9.5162 9.5162 9.8012 9.8012 9.9181 9.9181 10.1461 10.1461 10.5238 10.5238 11.0705 11.0705 11.8492 11.8492 12.7269 12.7269 15.5339 15.5339 16.7001 16.7001 17.8156 17.8161 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 0.9908 0.9908 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 ( 6557 PWs) bands (ev): -39.9709 -39.9709 -39.9687 -39.9687 -12.0475 -12.0475 -12.0377 -12.0377 -11.8870 -11.8870 -11.8617 -11.8617 -11.8566 -11.8566 -11.8351 -11.8351 4.1001 4.1001 5.5568 5.5568 6.1733 6.1733 6.2520 6.2520 6.6924 6.6924 6.7897 6.7897 6.9138 6.9138 7.0816 7.0816 7.2486 7.2486 7.6889 7.6889 7.7340 7.7340 8.2835 8.2835 8.5308 8.5308 8.7466 8.7466 9.0563 9.0563 9.1408 9.1408 9.6336 9.6336 9.7224 9.7224 9.8764 9.8764 10.0850 10.0850 10.5705 10.5705 10.8361 10.8361 11.5349 11.5349 13.7285 13.7285 14.3670 14.3670 17.5503 17.5503 18.0338 18.0339 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 k = 0.3333-0.5774 0.2041 ( 6554 PWs) bands (ev): -39.9709 -39.9709 -39.9686 -39.9686 -12.0475 -12.0475 -12.0378 -12.0378 -11.8870 -11.8870 -11.8617 -11.8617 -11.8566 -11.8566 -11.8351 -11.8351 4.1073 4.1073 5.5131 5.5131 6.1929 6.1929 6.2762 6.2762 6.4983 6.4983 6.8061 6.8061 7.0077 7.0077 7.2126 7.2126 7.3915 7.3915 7.7037 7.7037 7.8338 7.8338 7.9983 7.9983 8.5024 8.5024 8.7346 8.7346 8.9199 8.9199 9.1172 9.1172 9.5162 9.5162 9.8012 9.8012 9.9181 9.9181 10.1461 10.1461 10.5238 10.5238 11.0705 11.0705 11.8492 11.8492 12.7269 12.7269 15.5339 15.5339 16.7001 16.7001 17.8156 17.8156 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 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1341 ev ! total energy = -455.48887011 Ry Harris-Foulkes estimate = -455.48887011 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.36321567 Ry hartree contribution = 102.19284232 Ry xc contribution = -124.52219376 Ry ewald contribution = -325.79619635 Ry smearing contrib. (-TS) = -0.00010665 Ry convergence has been achieved in 10 iterations Writing output data file NaPt2.save init_run : 2.73s CPU 2.85s WALL ( 1 calls) electrons : 85.38s CPU 86.63s WALL ( 1 calls) Called by init_run: wfcinit : 2.47s CPU 2.54s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 73.05s CPU 73.93s WALL ( 11 calls) sum_band : 11.45s CPU 11.54s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 0.76s CPU 0.80s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.22s WALL ( 736 calls) cegterg : 70.20s CPU 70.91s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.65s WALL ( 352 calls) addusdens : 0.48s CPU 0.50s WALL ( 11 calls) Called by *egterg: h_psi : 49.74s CPU 50.44s WALL ( 1537 calls) s_psi : 2.48s CPU 2.49s WALL ( 1537 calls) g_psi : 0.10s CPU 0.11s WALL ( 1153 calls) cdiaghg : 12.56s CPU 12.57s WALL ( 1473 calls) cegterg:over : 2.50s CPU 2.57s WALL ( 1153 calls) cegterg:upda : 2.10s CPU 2.04s WALL ( 1153 calls) cegterg:last : 0.82s CPU 0.89s WALL ( 384 calls) cdiaghg:chol : 0.78s CPU 0.75s WALL ( 1473 calls) cdiaghg:inve : 0.50s CPU 0.48s WALL ( 1473 calls) cdiaghg:para : 0.77s CPU 0.83s WALL ( 2946 calls) Called by h_psi: h_psi:vloc : 44.04s CPU 44.69s WALL ( 1537 calls) h_psi:vnl : 5.46s CPU 5.57s WALL ( 1537 calls) add_vuspsi : 2.75s CPU 2.87s WALL ( 1537 calls) General routines calbec : 3.60s CPU 3.57s WALL ( 1889 calls) fft : 0.14s CPU 0.14s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 48.40s CPU 49.10s WALL ( 336672 calls) interpolate : 0.06s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 15.30s CPU 15.63s WALL ( 337095 calls) PWSCF : 1m31.90s CPU 1m34.85s WALL This run was terminated on: 20:55:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=