Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:47:19 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 84 36 10 3054 857 136 Max 85 37 11 3057 879 141 Sum 3037 1303 379 110011 31283 4957 bravais-lattice index = 14 lattice parameter (alat) = 8.9795 a.u. unit-cell volume = 511.9698 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.979520 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 In 13.00 114.81800 In( 1.00) Pd 18.00 106.42000 Pd( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: 110011 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 31283 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 228, 72) NL pseudopotentials 0.24 Mb ( 114, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3057) G-vector shells 0.01 Mb ( 684) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 228, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 59.99223, renormalised to 60.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 67.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 10.3 secs total energy = -742.45392596 Ry Harris-Foulkes estimate = -743.03378103 Ry estimated scf accuracy < 0.68774433 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.3 total cpu time spent up to now is 17.1 secs total energy = -742.03265317 Ry Harris-Foulkes estimate = -743.64559222 Ry estimated scf accuracy < 5.22292929 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.8 total cpu time spent up to now is 23.1 secs total energy = -742.87822525 Ry Harris-Foulkes estimate = -742.89914383 Ry estimated scf accuracy < 0.06383715 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.3 total cpu time spent up to now is 28.1 secs total energy = -742.88015793 Ry Harris-Foulkes estimate = -742.88486249 Ry estimated scf accuracy < 0.01156156 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 3.4 total cpu time spent up to now is 34.0 secs total energy = -742.88246989 Ry Harris-Foulkes estimate = -742.88261338 Ry estimated scf accuracy < 0.00028615 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 2.5 total cpu time spent up to now is 39.5 secs total energy = -742.88252923 Ry Harris-Foulkes estimate = -742.88253243 Ry estimated scf accuracy < 0.00000672 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 3.2 total cpu time spent up to now is 45.7 secs total energy = -742.88253033 Ry Harris-Foulkes estimate = -742.88253284 Ry estimated scf accuracy < 0.00000470 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-09, avg # of iterations = 2.2 total cpu time spent up to now is 50.6 secs total energy = -742.88253139 Ry Harris-Foulkes estimate = -742.88253143 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 2.3 total cpu time spent up to now is 55.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -68.5938 -68.5938 -68.5908 -68.5908 -37.4303 -37.4303 -37.4163 -37.4163 -32.9694 -32.9694 -32.9694 -32.9694 -32.9485 -32.9485 -32.9485 -32.9485 -26.3985 -26.3985 -7.4539 -7.4539 -6.0305 -6.0305 -6.0305 -6.0305 1.1678 1.1678 1.1678 1.1678 2.0111 2.0111 2.0119 2.0119 2.0119 2.0119 7.7400 7.7400 11.8773 11.8773 11.8773 11.8773 11.9716 11.9716 11.9716 11.9716 12.0721 12.0721 13.2913 13.2913 13.2913 13.2913 13.5300 13.5300 14.1825 14.1825 14.1825 14.1825 16.3212 16.3212 16.4805 16.4805 16.4805 16.4805 19.3132 19.3132 19.3132 19.3132 19.5285 19.5285 19.6327 19.6327 19.9695 19.9695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3894 PWs) bands (ev): -68.5937 -68.5937 -68.5911 -68.5911 -37.4295 -37.4295 -37.4173 -37.4173 -32.9681 -32.9681 -32.9680 -32.9680 -32.9502 -32.9502 -32.9499 -32.9499 -26.3976 -26.3976 -7.4565 -7.4565 -6.0379 -6.0379 -6.0315 -6.0315 1.1706 1.1706 1.1710 1.1710 2.0122 2.0122 2.0154 2.0154 2.0184 2.0184 8.0616 8.0616 11.7767 11.7767 11.8000 11.8000 11.8857 11.8857 12.2146 12.2146 12.2441 12.2441 13.2323 13.2323 13.2963 13.2963 13.5235 13.5235 13.9072 13.9072 13.9425 13.9425 15.1670 15.1670 16.5326 16.5326 16.6385 16.6385 18.6444 18.6444 18.7003 18.7003 18.8978 18.8978 20.8336 20.8336 21.0757 21.0757 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 ( 3897 PWs) bands (ev): -68.5931 -68.5931 -68.5916 -68.5916 -37.4270 -37.4270 -37.4200 -37.4200 -32.9646 -32.9646 -32.9642 -32.9642 -32.9544 -32.9544 -32.9538 -32.9538 -26.3957 -26.3957 -7.4616 -7.4616 -6.0524 -6.0524 -6.0334 -6.0334 1.1769 1.1769 1.1777 1.1777 2.0153 2.0153 2.0230 2.0230 2.0315 2.0315 8.8806 8.8806 11.6400 11.6400 11.8401 11.8401 11.9493 11.9493 12.4581 12.4581 12.5089 12.5089 13.0682 13.0682 13.0978 13.0978 13.2885 13.2885 13.3442 13.3442 13.4963 13.4963 13.8445 13.8445 16.5969 16.5969 16.6674 16.6674 18.7351 18.7351 18.7508 18.7508 18.7897 18.7897 20.0003 20.0003 21.8966 21.8966 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 ( 3906 PWs) bands (ev): -68.5924 -68.5924 -68.5924 -68.5924 -37.4235 -37.4235 -37.4235 -37.4235 -32.9601 -32.9601 -32.9593 -32.9593 -32.9592 -32.9592 -32.9589 -32.9589 -26.3948 -26.3948 -7.4641 -7.4641 -6.0595 -6.0595 -6.0343 -6.0343 1.1802 1.1802 1.1810 1.1810 2.0172 2.0172 2.0269 2.0269 2.0380 2.0380 9.5237 9.5237 11.2767 11.2767 11.9370 11.9370 12.1289 12.1289 12.4633 12.4633 12.7887 12.7887 12.7908 12.7908 12.8422 12.8422 12.9161 12.9161 13.2308 13.2308 13.2863 13.2863 13.6818 13.6818 16.5370 16.5370 16.5751 16.5751 18.7709 18.7709 18.9713 18.9713 19.2506 19.2506 19.2783 19.2783 21.0035 21.0035 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 ( 3894 PWs) bands (ev): -68.5937 -68.5937 -68.5911 -68.5911 -37.4295 -37.4295 -37.4173 -37.4173 -32.9681 -32.9681 -32.9680 -32.9680 -32.9502 -32.9502 -32.9499 -32.9499 -26.3976 -26.3976 -7.4565 -7.4565 -6.0379 -6.0379 -6.0315 -6.0315 1.1706 1.1706 1.1710 1.1710 2.0122 2.0122 2.0154 2.0154 2.0184 2.0184 8.0616 8.0616 11.7767 11.7767 11.8000 11.8000 11.8857 11.8857 12.2146 12.2146 12.2441 12.2441 13.2323 13.2323 13.2963 13.2963 13.5235 13.5235 13.9072 13.9072 13.9425 13.9425 15.1670 15.1670 16.5326 16.5326 16.6385 16.6385 18.6444 18.6444 18.7003 18.7003 18.8978 18.8978 20.8336 20.8336 21.0757 21.0757 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 ( 3899 PWs) bands (ev): -68.5936 -68.5936 -68.5911 -68.5911 -37.4292 -37.4292 -37.4176 -37.4176 -32.9700 -32.9700 -32.9654 -32.9654 -32.9529 -32.9529 -32.9480 -32.9480 -26.3973 -26.3973 -7.4572 -7.4572 -6.0396 -6.0396 -6.0320 -6.0320 1.1680 1.1680 1.1741 1.1741 2.0100 2.0100 2.0168 2.0168 2.0206 2.0206 8.1638 8.1638 11.4484 11.4484 11.9555 11.9555 12.0954 12.0954 12.1717 12.1717 12.2771 12.2771 13.1997 13.1997 13.2887 13.2887 13.4752 13.4752 13.6797 13.6797 14.1704 14.1704 15.8697 15.8697 15.9190 15.9190 16.3308 16.3308 17.4732 17.4732 19.0917 19.0917 19.6876 19.6876 20.7198 20.7198 20.9425 20.9425 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 0.9808 0.9808 0.5778 0.5778 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 ( 3918 PWs) bands (ev): -68.5933 -68.5933 -68.5916 -68.5916 -37.4275 -37.4275 -37.4194 -37.4194 -32.9692 -32.9692 -32.9612 -32.9612 -32.9576 -32.9576 -32.9491 -32.9491 -26.3957 -26.3957 -7.4610 -7.4610 -6.0496 -6.0496 -6.0344 -6.0344 1.1713 1.1713 1.1784 1.1784 2.0117 2.0117 2.0224 2.0224 2.0276 2.0276 8.7886 8.7886 11.2821 11.2821 12.0308 12.0308 12.1730 12.1730 12.3362 12.3362 12.5717 12.5717 12.8244 12.8244 13.2162 13.2162 13.3199 13.3199 13.4880 13.4880 13.8302 13.8302 14.5273 14.5273 15.9440 15.9440 16.5046 16.5046 17.4987 17.4987 18.9091 18.9091 19.7328 19.7328 20.2879 20.2879 21.1034 21.1034 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 0.1792 0.1792 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 ( 3941 PWs) bands (ev): -68.5927 -68.5927 -68.5922 -68.5922 -37.4247 -37.4247 -37.4224 -37.4224 -32.9658 -32.9658 -32.9625 -32.9625 -32.9564 -32.9564 -32.9528 -32.9528 -26.3945 -26.3945 -7.4641 -7.4641 -6.0569 -6.0569 -6.0372 -6.0372 1.1775 1.1775 1.1796 1.1796 2.0159 2.0159 2.0258 2.0258 2.0336 2.0336 9.4604 9.4604 11.4049 11.4049 11.9868 11.9868 12.1812 12.1812 12.4329 12.4329 12.5864 12.5864 12.8004 12.8004 13.0386 13.0386 13.1040 13.1040 13.3055 13.3055 13.3720 13.3720 13.7816 13.7816 16.0509 16.0509 16.3177 16.3177 18.0755 18.0755 19.0844 19.0844 19.1778 19.1778 20.0259 20.0259 20.4970 20.4970 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3913 PWs) bands (ev): -68.5928 -68.5928 -68.5920 -68.5920 -37.4255 -37.4255 -37.4215 -37.4215 -32.9665 -32.9665 -32.9605 -32.9605 -32.9582 -32.9582 -32.9522 -32.9522 -26.3948 -26.3948 -7.4635 -7.4635 -6.0550 -6.0550 -6.0371 -6.0371 1.1761 1.1761 1.1805 1.1805 2.0163 2.0163 2.0238 2.0238 2.0339 2.0339 9.2836 9.2836 11.5050 11.5050 11.9683 11.9683 12.1711 12.1711 12.4267 12.4267 12.6763 12.6763 12.8122 12.8122 12.8959 12.8959 13.1247 13.1247 13.2382 13.2382 13.4198 13.4198 14.0234 14.0234 15.5838 15.5838 16.8330 16.8330 18.5949 18.5949 18.8657 18.8657 19.0967 19.0967 19.9505 19.9505 20.5298 20.5298 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 0.1925-0.2722 ( 3905 PWs) bands (ev): -68.5934 -68.5934 -68.5914 -68.5914 -37.4281 -37.4281 -37.4188 -37.4188 -32.9684 -32.9684 -32.9637 -32.9637 -32.9547 -32.9547 -32.9499 -32.9499 -26.3963 -26.3963 -7.4597 -7.4597 -6.0459 -6.0459 -6.0339 -6.0339 1.1717 1.1717 1.1769 1.1769 2.0134 2.0134 2.0188 2.0188 2.0268 2.0268 8.5402 8.5402 11.5547 11.5547 11.7679 11.7679 12.1531 12.1531 12.2794 12.2794 12.5164 12.5164 13.0724 13.0724 13.2270 13.2270 13.4829 13.4829 13.4915 13.4915 13.5858 13.5858 15.0884 15.0884 15.1605 15.1605 17.5653 17.5653 17.6643 17.6643 18.9671 18.9671 19.6218 19.6218 20.5117 20.5117 20.8230 20.8230 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 0.3849-0.1361 ( 3897 PWs) bands (ev): -68.5931 -68.5931 -68.5916 -68.5916 -37.4270 -37.4270 -37.4200 -37.4200 -32.9646 -32.9646 -32.9642 -32.9642 -32.9544 -32.9544 -32.9538 -32.9538 -26.3957 -26.3957 -7.4616 -7.4616 -6.0524 -6.0524 -6.0334 -6.0334 1.1769 1.1769 1.1777 1.1777 2.0153 2.0153 2.0230 2.0230 2.0315 2.0315 8.8806 8.8806 11.6400 11.6400 11.8401 11.8401 11.9493 11.9493 12.4581 12.4581 12.5089 12.5089 13.0682 13.0682 13.0978 13.0978 13.2885 13.2885 13.3442 13.3442 13.4963 13.4963 13.8445 13.8445 16.5969 16.5969 16.6674 16.6674 18.7351 18.7351 18.7508 18.7508 18.7897 18.7897 20.0003 20.0003 21.8966 21.8966 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 ( 3918 PWs) bands (ev): -68.5933 -68.5933 -68.5916 -68.5916 -37.4275 -37.4275 -37.4194 -37.4194 -32.9692 -32.9692 -32.9612 -32.9612 -32.9576 -32.9576 -32.9491 -32.9491 -26.3957 -26.3957 -7.4610 -7.4610 -6.0496 -6.0496 -6.0344 -6.0344 1.1713 1.1713 1.1784 1.1784 2.0117 2.0117 2.0224 2.0224 2.0276 2.0276 8.7886 8.7886 11.2821 11.2821 12.0308 12.0308 12.1730 12.1730 12.3362 12.3362 12.5717 12.5717 12.8244 12.8244 13.2162 13.2162 13.3199 13.3199 13.4880 13.4880 13.8302 13.8302 14.5273 14.5273 15.9440 15.9440 16.5046 16.5046 17.4987 17.4987 18.9091 18.9091 19.7328 19.7328 20.2879 20.2879 21.1034 21.1034 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 0.1792 0.1792 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 ( 3944 PWs) bands (ev): -68.5932 -68.5932 -68.5917 -68.5917 -37.4270 -37.4270 -37.4201 -37.4201 -32.9713 -32.9713 -32.9617 -32.9617 -32.9575 -32.9575 -32.9469 -32.9469 -26.3949 -26.3949 -7.4624 -7.4624 -6.0537 -6.0537 -6.0347 -6.0347 1.1683 1.1683 1.1784 1.1784 2.0071 2.0071 2.0243 2.0243 2.0269 2.0269 9.0999 9.0999 11.0480 11.0480 12.1277 12.1277 12.2642 12.2642 12.4619 12.4619 12.5470 12.5470 12.6523 12.6523 13.1789 13.1789 13.2478 13.2478 13.5846 13.5846 14.1530 14.1530 15.4980 15.4980 15.5319 15.5319 15.8887 15.8887 16.1823 16.1823 18.6353 18.6353 20.1713 20.1713 20.2401 20.2401 20.2803 20.2803 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 0.9271 0.9271 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 ( 3927 PWs) bands (ev): -68.5928 -68.5928 -68.5920 -68.5920 -37.4255 -37.4255 -37.4216 -37.4216 -32.9703 -32.9703 -32.9651 -32.9651 -32.9542 -32.9542 -32.9481 -32.9481 -26.3939 -26.3939 -7.4643 -7.4643 -6.0564 -6.0564 -6.0382 -6.0382 1.1715 1.1715 1.1775 1.1775 2.0098 2.0098 2.0227 2.0227 2.0307 2.0307 9.4494 9.4494 11.3299 11.3299 11.9617 11.9617 12.2464 12.2464 12.5453 12.5453 12.6351 12.6351 12.7884 12.7884 12.9921 12.9921 13.3036 13.3036 13.4945 13.4945 13.8215 13.8215 14.5061 14.5061 15.3388 15.3388 15.8593 15.8593 16.8039 16.8039 18.8129 18.8129 19.3654 19.3654 19.5972 19.5972 20.1738 20.1738 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 0.9910 0.9910 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 ( 3917 PWs) bands (ev): -68.5924 -68.5924 -68.5924 -68.5924 -37.4236 -37.4236 -37.4235 -37.4235 -32.9671 -32.9671 -32.9661 -32.9661 -32.9524 -32.9524 -32.9522 -32.9522 -26.3939 -26.3939 -7.4647 -7.4647 -6.0547 -6.0547 -6.0418 -6.0418 1.1761 1.1761 1.1779 1.1779 2.0156 2.0156 2.0228 2.0228 2.0325 2.0325 9.5336 9.5336 11.7168 11.7168 11.8342 11.8342 12.3000 12.3000 12.3898 12.3898 12.5321 12.5321 12.9562 12.9562 13.0028 13.0028 13.2323 13.2323 13.3837 13.3837 13.4030 13.4030 13.9724 13.9724 15.0412 15.0412 16.3848 16.3848 17.5399 17.5399 18.9590 18.9590 19.4116 19.4116 19.6111 19.6111 19.9738 19.9738 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 0.3849-0.3402 ( 3913 PWs) bands (ev): -68.5928 -68.5928 -68.5920 -68.5920 -37.4255 -37.4255 -37.4215 -37.4215 -32.9665 -32.9665 -32.9605 -32.9605 -32.9582 -32.9582 -32.9522 -32.9522 -26.3948 -26.3948 -7.4635 -7.4635 -6.0550 -6.0550 -6.0371 -6.0371 1.1761 1.1761 1.1805 1.1805 2.0163 2.0163 2.0238 2.0238 2.0339 2.0339 9.2836 9.2836 11.5050 11.5050 11.9683 11.9683 12.1711 12.1711 12.4267 12.4267 12.6763 12.6763 12.8122 12.8122 12.8959 12.8959 13.1247 13.1247 13.2382 13.2382 13.4198 13.4198 14.0234 14.0234 15.5838 15.5838 16.8330 16.8330 18.5949 18.5949 18.8657 18.8657 19.0967 19.0967 19.9505 19.9505 20.5298 20.5298 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 0.2041 ( 3906 PWs) bands (ev): -68.5924 -68.5924 -68.5924 -68.5924 -37.4235 -37.4235 -37.4235 -37.4235 -32.9601 -32.9601 -32.9593 -32.9593 -32.9592 -32.9592 -32.9589 -32.9589 -26.3948 -26.3948 -7.4641 -7.4641 -6.0595 -6.0595 -6.0343 -6.0343 1.1802 1.1802 1.1810 1.1810 2.0172 2.0172 2.0269 2.0269 2.0380 2.0380 9.5237 9.5237 11.2767 11.2767 11.9370 11.9370 12.1289 12.1289 12.4633 12.4633 12.7887 12.7887 12.7908 12.7908 12.8422 12.8422 12.9161 12.9161 13.2308 13.2308 13.2863 13.2863 13.6818 13.6818 16.5370 16.5370 16.5751 16.5751 18.7709 18.7709 18.9714 18.9714 19.2506 19.2506 19.2783 19.2783 21.0035 21.0035 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 ( 3941 PWs) bands (ev): -68.5927 -68.5927 -68.5922 -68.5922 -37.4247 -37.4247 -37.4224 -37.4224 -32.9658 -32.9658 -32.9625 -32.9625 -32.9564 -32.9564 -32.9528 -32.9528 -26.3945 -26.3945 -7.4641 -7.4641 -6.0569 -6.0569 -6.0372 -6.0372 1.1775 1.1775 1.1796 1.1796 2.0159 2.0159 2.0258 2.0258 2.0336 2.0336 9.4604 9.4604 11.4049 11.4049 11.9868 11.9868 12.1812 12.1812 12.4329 12.4329 12.5864 12.5864 12.8004 12.8004 13.0386 13.0386 13.1040 13.1040 13.3055 13.3055 13.3720 13.3720 13.7816 13.7816 16.0509 16.0509 16.3177 16.3177 18.0755 18.0755 19.0844 19.0844 19.1778 19.1778 20.0259 20.0259 20.4970 20.4970 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3927 PWs) bands (ev): -68.5928 -68.5928 -68.5920 -68.5920 -37.4255 -37.4255 -37.4216 -37.4216 -32.9703 -32.9703 -32.9651 -32.9651 -32.9542 -32.9542 -32.9481 -32.9481 -26.3939 -26.3939 -7.4643 -7.4643 -6.0564 -6.0564 -6.0382 -6.0382 1.1715 1.1715 1.1775 1.1775 2.0098 2.0098 2.0227 2.0227 2.0307 2.0307 9.4494 9.4494 11.3299 11.3299 11.9617 11.9617 12.2464 12.2464 12.5453 12.5453 12.6351 12.6351 12.7884 12.7884 12.9921 12.9921 13.3036 13.3036 13.4945 13.4945 13.8215 13.8215 14.5061 14.5061 15.3388 15.3388 15.8593 15.8593 16.8039 16.8039 18.8129 18.8129 19.3654 19.3654 19.5972 19.5972 20.1738 20.1738 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 0.9910 0.9910 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 ( 3940 PWs) bands (ev): -68.5929 -68.5929 -68.5919 -68.5919 -37.4258 -37.4258 -37.4214 -37.4214 -32.9719 -32.9719 -32.9661 -32.9661 -32.9534 -32.9534 -32.9464 -32.9464 -26.3936 -26.3936 -7.4644 -7.4644 -6.0587 -6.0587 -6.0361 -6.0361 1.1683 1.1683 1.1764 1.1764 2.0055 2.0055 2.0196 2.0196 2.0318 2.0318 9.4584 9.4584 11.3792 11.3792 11.9693 11.9693 12.2223 12.2223 12.7121 12.7121 12.7338 12.7338 12.7618 12.7618 12.9289 12.9289 12.9450 12.9450 13.5933 13.5933 14.1547 14.1547 14.9873 14.9873 15.5534 15.5534 15.6429 15.6429 16.1144 16.1144 18.3988 18.3988 19.3553 19.3553 19.4261 19.4261 19.8348 19.8348 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 = 0.1667 0.2887-0.2041 ( 3918 PWs) bands (ev): -68.5933 -68.5933 -68.5916 -68.5916 -37.4275 -37.4275 -37.4194 -37.4194 -32.9692 -32.9692 -32.9612 -32.9612 -32.9576 -32.9576 -32.9491 -32.9491 -26.3957 -26.3957 -7.4610 -7.4610 -6.0496 -6.0496 -6.0344 -6.0344 1.1713 1.1713 1.1784 1.1784 2.0117 2.0117 2.0224 2.0224 2.0276 2.0276 8.7886 8.7886 11.2821 11.2821 12.0308 12.0308 12.1730 12.1730 12.3362 12.3362 12.5717 12.5717 12.8244 12.8244 13.2162 13.2162 13.3199 13.3199 13.4880 13.4880 13.8302 13.8302 14.5273 14.5273 15.9440 15.9440 16.5046 16.5046 17.4987 17.4987 18.9091 18.9091 19.7328 19.7328 20.2879 20.2879 21.1034 21.1034 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 0.1792 0.1792 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 ( 3905 PWs) bands (ev): -68.5934 -68.5934 -68.5914 -68.5914 -37.4281 -37.4281 -37.4188 -37.4188 -32.9684 -32.9684 -32.9637 -32.9637 -32.9547 -32.9547 -32.9499 -32.9499 -26.3963 -26.3963 -7.4597 -7.4597 -6.0459 -6.0459 -6.0339 -6.0339 1.1717 1.1717 1.1769 1.1769 2.0134 2.0134 2.0188 2.0188 2.0268 2.0268 8.5402 8.5402 11.5547 11.5547 11.7679 11.7679 12.1531 12.1531 12.2794 12.2794 12.5164 12.5164 13.0724 13.0724 13.2270 13.2270 13.4829 13.4829 13.4915 13.4915 13.5858 13.5858 15.0884 15.0884 15.1605 15.1605 17.5653 17.5653 17.6643 17.6643 18.9671 18.9671 19.6218 19.6218 20.5117 20.5117 20.8230 20.8230 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 0.2887-0.8165 ( 3921 PWs) bands (ev): -68.5929 -68.5929 -68.5919 -68.5919 -37.4258 -37.4258 -37.4212 -37.4212 -32.9689 -32.9689 -32.9624 -32.9624 -32.9566 -32.9566 -32.9496 -32.9496 -26.3945 -26.3945 -7.4635 -7.4635 -6.0539 -6.0539 -6.0384 -6.0384 1.1731 1.1731 1.1794 1.1794 2.0127 2.0127 2.0248 2.0248 2.0302 2.0302 9.2966 9.2966 11.3061 11.3061 12.1348 12.1348 12.1665 12.1665 12.4662 12.4662 12.6579 12.6579 12.7180 12.7180 13.0738 13.0738 13.2434 13.2434 13.3087 13.3087 13.5744 13.5744 14.6206 14.6206 15.0884 15.0884 16.3259 16.3259 17.6730 17.6730 18.9597 18.9597 19.2024 19.2024 19.9942 19.9942 20.3856 20.3856 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 0.2887-0.6124 ( 3936 PWs) bands (ev): -68.5924 -68.5924 -68.5924 -68.5924 -37.4236 -37.4236 -37.4235 -37.4235 -32.9671 -32.9671 -32.9661 -32.9661 -32.9524 -32.9524 -32.9522 -32.9522 -26.3939 -26.3939 -7.4648 -7.4648 -6.0547 -6.0547 -6.0418 -6.0418 1.1761 1.1761 1.1778 1.1778 2.0146 2.0146 2.0249 2.0249 2.0314 2.0314 9.5454 9.5454 11.6093 11.6093 11.7924 11.7924 12.2476 12.2476 12.5746 12.5746 12.6898 12.6898 12.8001 12.8001 13.0207 13.0207 13.1261 13.1261 13.3566 13.3566 13.6212 13.6212 13.8846 13.8846 15.3903 15.3903 15.7842 15.7842 18.1614 18.1614 18.4224 18.4224 19.2232 19.2232 19.7277 19.7277 20.0453 20.0453 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 = 0.1667-0.6736 0.1361 ( 3941 PWs) bands (ev): -68.5927 -68.5927 -68.5922 -68.5922 -37.4247 -37.4247 -37.4224 -37.4224 -32.9658 -32.9658 -32.9625 -32.9625 -32.9564 -32.9564 -32.9528 -32.9528 -26.3945 -26.3945 -7.4641 -7.4641 -6.0569 -6.0569 -6.0372 -6.0372 1.1775 1.1775 1.1796 1.1796 2.0159 2.0159 2.0258 2.0258 2.0336 2.0336 9.4604 9.4604 11.4049 11.4049 11.9868 11.9868 12.1812 12.1812 12.4329 12.4329 12.5864 12.5864 12.8004 12.8004 13.0386 13.0386 13.1040 13.1040 13.3055 13.3055 13.3720 13.3720 13.7816 13.7816 16.0509 16.0509 16.3177 16.3177 18.0755 18.0755 19.0844 19.0844 19.1778 19.1778 20.0259 20.0259 20.4970 20.4970 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3913 PWs) bands (ev): -68.5928 -68.5928 -68.5920 -68.5920 -37.4255 -37.4255 -37.4215 -37.4215 -32.9665 -32.9665 -32.9605 -32.9605 -32.9582 -32.9582 -32.9522 -32.9522 -26.3948 -26.3948 -7.4635 -7.4635 -6.0550 -6.0550 -6.0371 -6.0371 1.1761 1.1761 1.1805 1.1805 2.0163 2.0163 2.0238 2.0238 2.0339 2.0339 9.2836 9.2836 11.5050 11.5050 11.9683 11.9683 12.1711 12.1711 12.4267 12.4267 12.6763 12.6763 12.8122 12.8122 12.8959 12.8959 13.1247 13.1247 13.2382 13.2382 13.4198 13.4198 14.0234 14.0234 15.5838 15.5838 16.8330 16.8330 18.5949 18.5949 18.8657 18.8657 19.0967 19.0967 19.9505 19.9505 20.5298 20.5298 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 0.5443 ( 3921 PWs) bands (ev): -68.5929 -68.5929 -68.5919 -68.5919 -37.4258 -37.4258 -37.4212 -37.4212 -32.9689 -32.9689 -32.9624 -32.9624 -32.9566 -32.9566 -32.9496 -32.9496 -26.3945 -26.3945 -7.4635 -7.4635 -6.0539 -6.0539 -6.0384 -6.0384 1.1731 1.1731 1.1794 1.1794 2.0127 2.0127 2.0248 2.0248 2.0302 2.0302 9.2966 9.2966 11.3061 11.3061 12.1348 12.1348 12.1665 12.1665 12.4662 12.4662 12.6579 12.6579 12.7180 12.7180 13.0738 13.0738 13.2434 13.2434 13.3087 13.3087 13.5744 13.5744 14.6206 14.6206 15.0884 15.0884 16.3259 16.3259 17.6730 17.6730 18.9597 18.9597 19.2024 19.2024 19.9942 19.9942 20.3856 20.3856 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 = 0.1667-0.6736-0.4763 ( 3927 PWs) bands (ev): -68.5928 -68.5928 -68.5920 -68.5920 -37.4255 -37.4255 -37.4216 -37.4216 -32.9703 -32.9703 -32.9651 -32.9651 -32.9542 -32.9542 -32.9481 -32.9481 -26.3939 -26.3939 -7.4643 -7.4643 -6.0564 -6.0564 -6.0382 -6.0382 1.1715 1.1715 1.1775 1.1775 2.0098 2.0098 2.0227 2.0227 2.0307 2.0307 9.4494 9.4494 11.3299 11.3299 11.9617 11.9617 12.2464 12.2464 12.5453 12.5453 12.6351 12.6351 12.7884 12.7884 12.9921 12.9921 13.3036 13.3036 13.4945 13.4945 13.8215 13.8215 14.5061 14.5061 15.3388 15.3388 15.8593 15.8593 16.8039 16.8039 18.8129 18.8129 19.3654 19.3654 19.5972 19.5972 20.1738 20.1738 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 0.9910 0.9910 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 ( 3922 PWs) bands (ev): -68.5926 -68.5926 -68.5922 -68.5922 -37.4247 -37.4247 -37.4224 -37.4224 -32.9696 -32.9696 -32.9666 -32.9666 -32.9526 -32.9526 -32.9491 -32.9491 -26.3936 -26.3936 -7.4648 -7.4648 -6.0553 -6.0553 -6.0414 -6.0414 1.1732 1.1732 1.1768 1.1768 2.0111 2.0111 2.0229 2.0229 2.0310 2.0310 9.5388 9.5388 11.5249 11.5249 11.7969 11.7969 12.3028 12.3028 12.4464 12.4464 12.7590 12.7590 12.9548 12.9548 13.0051 13.0051 13.4587 13.4587 13.4845 13.4845 13.5379 13.5379 14.5981 14.5981 15.0218 15.0218 15.1548 15.1548 17.4722 17.4722 18.8292 18.8292 18.8733 18.8733 19.4899 19.4899 19.9322 19.9322 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 = 0.1667-0.6736-0.0680 ( 3936 PWs) bands (ev): -68.5924 -68.5924 -68.5924 -68.5924 -37.4236 -37.4236 -37.4235 -37.4235 -32.9671 -32.9671 -32.9661 -32.9661 -32.9524 -32.9524 -32.9522 -32.9522 -26.3939 -26.3939 -7.4648 -7.4648 -6.0547 -6.0547 -6.0418 -6.0418 1.1761 1.1761 1.1778 1.1778 2.0146 2.0146 2.0249 2.0249 2.0314 2.0314 9.5454 9.5454 11.6093 11.6093 11.7924 11.7924 12.2476 12.2476 12.5746 12.5746 12.6898 12.6898 12.8001 12.8001 13.0207 13.0207 13.1261 13.1261 13.3566 13.3566 13.6212 13.6212 13.8846 13.8846 15.3903 15.3903 15.7842 15.7842 18.1614 18.1614 18.4224 18.4224 19.2232 19.2232 19.7277 19.7277 20.0453 20.0453 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 0.0000 ( 3917 PWs) bands (ev): -68.5924 -68.5924 -68.5924 -68.5924 -37.4236 -37.4236 -37.4235 -37.4235 -32.9671 -32.9671 -32.9661 -32.9661 -32.9524 -32.9524 -32.9522 -32.9522 -26.3939 -26.3939 -7.4647 -7.4647 -6.0547 -6.0547 -6.0418 -6.0418 1.1761 1.1761 1.1779 1.1779 2.0156 2.0156 2.0228 2.0228 2.0325 2.0325 9.5336 9.5336 11.7168 11.7168 11.8342 11.8342 12.3001 12.3001 12.3898 12.3898 12.5321 12.5321 12.9562 12.9562 13.0028 13.0028 13.2323 13.2323 13.3837 13.3837 13.4030 13.4030 13.9724 13.9724 15.0412 15.0412 16.3848 16.3848 17.5399 17.5399 18.9590 18.9590 19.4116 19.4116 19.6111 19.6111 19.9738 19.9738 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 = 0.3333-0.5774 0.2041 ( 3936 PWs) bands (ev): -68.5924 -68.5924 -68.5924 -68.5924 -37.4236 -37.4236 -37.4235 -37.4235 -32.9671 -32.9671 -32.9661 -32.9661 -32.9524 -32.9524 -32.9522 -32.9522 -26.3939 -26.3939 -7.4648 -7.4648 -6.0547 -6.0547 -6.0418 -6.0418 1.1761 1.1761 1.1778 1.1778 2.0146 2.0146 2.0249 2.0249 2.0314 2.0314 9.5454 9.5454 11.6093 11.6093 11.7924 11.7924 12.2476 12.2476 12.5746 12.5746 12.6898 12.6898 12.8001 12.8001 13.0207 13.0207 13.1261 13.1261 13.3566 13.3566 13.6212 13.6212 13.8846 13.8846 15.3903 15.3903 15.7842 15.7842 18.1614 18.1614 18.4224 18.4224 19.2232 19.2232 19.7277 19.7277 20.0453 20.0453 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 the Fermi energy is 15.9233 ev ! total energy = -742.88253141 Ry Harris-Foulkes estimate = -742.88253141 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -253.16600768 Ry hartree contribution = 164.25977725 Ry xc contribution = -126.04650059 Ry ewald contribution = -527.92962660 Ry smearing contrib. (-TS) = -0.00017379 Ry convergence has been achieved in 9 iterations Writing output data file YInPd2.save init_run : 2.04s CPU 2.16s WALL ( 1 calls) electrons : 49.79s CPU 50.52s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.68s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 40.71s CPU 41.34s WALL ( 9 calls) sum_band : 7.83s CPU 7.90s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.20s CPU 1.24s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.10s WALL ( 608 calls) cegterg : 39.39s CPU 39.89s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.27s WALL ( 288 calls) addusdens : 1.04s CPU 1.05s WALL ( 9 calls) Called by *egterg: h_psi : 27.18s CPU 27.55s WALL ( 1125 calls) s_psi : 1.61s CPU 1.63s WALL ( 1125 calls) g_psi : 0.05s CPU 0.05s WALL ( 805 calls) cdiaghg : 8.72s CPU 8.89s WALL ( 1093 calls) cegterg:over : 1.19s CPU 1.14s WALL ( 805 calls) cegterg:upda : 0.80s CPU 0.85s WALL ( 805 calls) cegterg:last : 0.34s CPU 0.34s WALL ( 288 calls) cdiaghg:chol : 0.46s CPU 0.52s WALL ( 1093 calls) cdiaghg:inve : 0.34s CPU 0.33s WALL ( 1093 calls) cdiaghg:para : 0.56s CPU 0.58s WALL ( 2186 calls) Called by h_psi: h_psi:vloc : 23.96s CPU 24.31s WALL ( 1125 calls) h_psi:vnl : 3.14s CPU 3.17s WALL ( 1125 calls) add_vuspsi : 1.63s CPU 1.64s WALL ( 1125 calls) General routines calbec : 1.99s CPU 2.01s WALL ( 1413 calls) fft : 0.12s CPU 0.12s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 26.22s CPU 26.67s WALL ( 261820 calls) interpolate : 0.05s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 8.56s CPU 8.70s WALL ( 262190 calls) PWSCF : 56.30s CPU 58.56s WALL This run was terminated on: 19:48:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=