Program PWSCF v.5.1.1 starts on 18Nov2015 at 0:59:42 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 35 10 2573 619 102 Max 90 36 11 2578 642 105 Sum 4315 1711 511 123637 30453 4929 bravais-lattice index = 14 lattice parameter (alat) = 11.8543 a.u. unit-cell volume = 771.3310 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 448.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.854251 celldm(2)= 1.000000 celldm(3)= 0.534672 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.534672 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.870304 ) PseudoPot. # 1 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 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 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ni 10.00 58.69340 Ni( 1.00) Pd 10.00 106.42000 Pd( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -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 [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2337880), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4675760), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.7013640), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.9351521), wk = 0.0050000 k( 6) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2309401 0.2337880), wk = 0.0600000 k( 8) = ( 0.0000000 0.2309401 0.4675760), wk = 0.0600000 k( 9) = ( 0.0000000 0.2309401 0.7013640), wk = 0.0600000 k( 10) = ( 0.0000000 0.2309401 -0.9351521), wk = 0.0300000 k( 11) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4618802 0.2337880), wk = 0.0600000 k( 13) = ( 0.0000000 0.4618802 0.4675760), wk = 0.0600000 k( 14) = ( 0.0000000 0.4618802 0.7013640), wk = 0.0600000 k( 15) = ( 0.0000000 0.4618802 -0.9351521), wk = 0.0300000 k( 16) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.3464102 0.2337880), wk = 0.0600000 k( 18) = ( 0.2000000 0.3464102 0.4675760), wk = 0.0600000 k( 19) = ( 0.2000000 0.3464102 0.7013640), wk = 0.0600000 k( 20) = ( 0.2000000 0.3464102 -0.9351521), wk = 0.0300000 k( 21) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.5773503 0.2337880), wk = 0.0600000 k( 23) = ( 0.2000000 0.5773503 0.4675760), wk = 0.0600000 k( 24) = ( 0.2000000 0.5773503 0.7013640), wk = 0.0600000 k( 25) = ( 0.2000000 0.5773503 -0.9351521), wk = 0.0300000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0600000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0600000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0300000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0600000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0600000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0300000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0600000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0600000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0300000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0600000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0600000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0300000 Dense grid: 123637 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 30453 G-vectors FFT dimensions: ( 54, 54, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 160, 86) NL pseudopotentials 0.37 Mb ( 80, 306) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2578) G-vector shells 0.01 Mb ( 1210) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 160, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.80 Mb ( 306, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 71.99588, renormalised to 72.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 62.7 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 85.2 secs total energy = -538.05456694 Ry Harris-Foulkes estimate = -540.07185236 Ry estimated scf accuracy < 4.14765306 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-03, avg # of iterations = 3.1 total cpu time spent up to now is 104.1 secs total energy = -537.91420359 Ry Harris-Foulkes estimate = -541.06952951 Ry estimated scf accuracy < 18.16313430 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-03, avg # of iterations = 2.5 total cpu time spent up to now is 120.2 secs total energy = -539.56610050 Ry Harris-Foulkes estimate = -539.61162835 Ry estimated scf accuracy < 0.22795734 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 2.1 total cpu time spent up to now is 134.7 secs total energy = -539.58206881 Ry Harris-Foulkes estimate = -539.59569278 Ry estimated scf accuracy < 0.04724403 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.56E-05, avg # of iterations = 2.6 total cpu time spent up to now is 149.1 secs total energy = -539.58666751 Ry Harris-Foulkes estimate = -539.58797721 Ry estimated scf accuracy < 0.00448510 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.23E-06, avg # of iterations = 4.5 total cpu time spent up to now is 176.1 secs total energy = -539.58641955 Ry Harris-Foulkes estimate = -539.58915646 Ry estimated scf accuracy < 0.01322402 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.23E-06, avg # of iterations = 2.0 total cpu time spent up to now is 189.8 secs total energy = -539.58730417 Ry Harris-Foulkes estimate = -539.58736370 Ry estimated scf accuracy < 0.00056096 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.79E-07, avg # of iterations = 3.0 total cpu time spent up to now is 206.6 secs total energy = -539.58720971 Ry Harris-Foulkes estimate = -539.58742213 Ry estimated scf accuracy < 0.00096744 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.79E-07, avg # of iterations = 2.0 total cpu time spent up to now is 220.5 secs total energy = -539.58732611 Ry Harris-Foulkes estimate = -539.58733514 Ry estimated scf accuracy < 0.00004265 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-08, avg # of iterations = 2.9 total cpu time spent up to now is 237.2 secs total energy = -539.58733305 Ry Harris-Foulkes estimate = -539.58733463 Ry estimated scf accuracy < 0.00000961 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 1.2 total cpu time spent up to now is 249.6 secs total energy = -539.58733344 Ry Harris-Foulkes estimate = -539.58733375 Ry estimated scf accuracy < 0.00000164 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 2.6 total cpu time spent up to now is 264.6 secs total energy = -539.58733375 Ry Harris-Foulkes estimate = -539.58733371 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 3.4 total cpu time spent up to now is 286.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3817 PWs) bands (ev): 2.2010 2.2010 4.6123 4.6123 5.1515 5.1515 7.5202 7.5202 7.5389 7.5389 8.2626 8.2626 8.2902 8.2902 8.8750 8.8750 8.9473 8.9473 9.2274 9.2274 9.3554 9.3554 9.5517 9.5517 9.8839 9.8839 9.9559 9.9559 10.0830 10.0830 10.0974 10.0974 10.5420 10.5420 10.6795 10.6795 10.9727 10.9727 11.2411 11.2411 11.2840 11.2840 11.3053 11.3053 11.5982 11.5982 11.7678 11.7678 11.8677 11.8677 11.9141 11.9141 12.0987 12.0987 12.2056 12.2056 12.3595 12.3595 12.4110 12.4110 12.4759 12.4759 12.7205 12.7205 12.7923 12.7923 12.7936 12.7936 12.8702 12.8702 12.8811 12.8811 12.9096 12.9096 14.5635 14.5635 17.9906 17.9906 18.0410 18.0410 18.6341 18.6341 19.5937 19.5937 19.8154 19.8154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2338 ( 3793 PWs) bands (ev): 2.4084 2.4084 4.7455 4.7455 5.1531 5.1531 7.6846 7.7066 7.7182 7.7182 8.3344 8.3603 8.3799 8.3799 8.8218 8.8218 8.9644 8.9644 9.1550 9.2059 9.3273 9.3273 9.4234 9.4234 9.7279 9.7336 9.7336 9.8745 10.0018 10.1692 10.1692 10.2008 10.3816 10.3816 10.4140 10.5802 10.9330 10.9330 11.2257 11.2257 11.3780 11.4494 11.4494 11.5027 11.5899 11.5899 11.6871 11.7438 11.8379 11.8379 11.9553 12.0172 12.0427 12.0427 12.2245 12.2245 12.3553 12.3868 12.4181 12.4181 12.7109 12.7109 12.7756 12.7756 12.8129 12.8318 12.8348 12.8348 12.9109 12.9489 12.9489 12.9555 13.1184 13.1184 13.8495 13.8495 17.4927 17.4927 17.9782 17.9830 18.0276 18.0276 18.4536 18.4536 19.9383 19.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2716 0.2716 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 0.4676 ( 3811 PWs) bands (ev): 3.0103 3.0103 5.0987 5.0987 5.1526 5.1526 7.9234 7.9590 7.9896 7.9896 8.4561 8.4561 8.6529 8.6936 8.7183 8.7183 9.0167 9.0167 9.0706 9.0706 9.1388 9.2323 9.3182 9.3182 9.5799 9.5799 9.6729 9.7343 10.0636 10.0714 10.0714 10.1909 10.2534 10.3158 10.3158 10.3193 10.7414 10.7414 11.0443 11.0443 11.2734 11.2734 11.3989 11.4418 11.4418 11.5342 12.0730 12.0770 12.0844 12.0844 12.1460 12.1784 12.1784 12.2174 12.2174 12.2299 12.3086 12.3086 12.3792 12.4153 12.5546 12.5546 12.8829 12.8829 12.9204 12.9204 12.9238 12.9259 13.0000 13.0217 13.0217 13.0987 13.5031 13.5031 13.5974 13.5974 16.2795 16.2795 16.8629 16.8629 17.6356 17.6689 17.6966 17.6966 19.0724 19.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7014 ( 3806 PWs) bands (ev): 3.9280 3.9280 5.1441 5.1441 5.4349 5.4349 7.6808 7.6808 7.8743 7.8864 7.9545 7.9545 8.5184 8.5184 9.0816 9.1251 9.1251 9.1859 9.1915 9.1915 9.3606 9.3606 9.3954 9.4189 9.5986 9.7319 9.7319 9.7560 10.0294 10.0294 10.1106 10.1407 10.4090 10.4090 10.4963 10.5141 10.5141 10.5510 10.9823 10.9823 11.1937 11.1937 11.4314 11.4314 11.4705 11.5535 11.8443 11.8443 11.9635 11.9635 11.9689 11.9726 12.3117 12.3117 12.3277 12.3510 12.3510 12.3611 12.3861 12.4126 12.4126 12.4174 12.6958 12.6958 13.0199 13.0418 13.0513 13.0513 13.3954 13.4376 13.4376 13.4798 13.9797 13.9797 14.0609 14.0609 15.5705 15.5705 15.6709 15.6709 16.6023 16.6545 16.7047 16.7047 17.3796 17.4338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0000-0.9352 ( 3818 PWs) bands (ev): 4.7626 4.7626 5.1390 5.1390 5.2070 5.2070 7.3284 7.3284 7.8171 7.8171 7.8942 7.8942 8.1620 8.1620 9.1850 9.1850 9.3274 9.3274 9.3287 9.3287 9.3534 9.3534 9.4472 9.4472 9.5226 9.5226 9.6389 9.6389 10.2455 10.2455 10.6103 10.6103 10.6440 10.6440 10.6511 10.6511 10.6907 10.6907 10.9781 10.9781 11.1795 11.1795 11.4600 11.4600 11.5743 11.5743 11.5973 11.5973 11.5985 11.5985 11.8127 11.8127 12.2411 12.2411 12.2824 12.2824 12.3255 12.3255 12.4352 12.4352 12.4606 12.4606 12.6621 12.6621 13.0665 13.0665 13.1038 13.1038 13.7531 13.7531 13.7567 13.7567 14.2606 14.2606 14.3642 14.3642 15.0575 15.0575 15.3213 15.3213 15.9864 15.9864 16.0914 16.0914 16.7343 16.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9971 0.9971 0.0000 0.0000 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 0.2309-0.0000 ( 3816 PWs) bands (ev): 2.3966 2.3968 4.4593 4.4638 4.8488 4.8542 7.2102 7.2147 7.4740 7.4777 8.3542 8.3701 8.4597 8.4772 8.9049 8.9105 9.0381 9.0390 9.2857 9.3213 9.4222 9.4770 9.5684 9.5776 9.9030 9.9214 9.9643 10.0235 10.0422 10.0696 10.1262 10.1656 10.4649 10.4874 10.6285 10.6479 11.0991 11.1193 11.2416 11.2423 11.3294 11.3587 11.4391 11.4641 11.6579 11.6674 11.7046 11.7245 11.8347 11.8577 11.9286 11.9346 12.0059 12.0725 12.1363 12.2188 12.3354 12.3461 12.4795 12.4824 12.5472 12.5507 12.5748 12.6207 12.6462 12.6666 12.7342 12.7404 12.8863 12.8989 12.9395 12.9578 13.4181 13.4293 15.1651 15.1651 16.8695 16.8974 17.1493 17.1914 18.5301 18.5331 19.5493 19.5548 19.7365 19.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.2338 ( 3803 PWs) bands (ev): 2.5990 2.5992 4.5936 4.5986 4.8987 4.9046 7.3727 7.3879 7.5977 7.6075 8.4389 8.4567 8.5557 8.5778 8.8802 8.8913 9.0068 9.0231 9.2102 9.2420 9.3801 9.4280 9.5054 9.5971 9.6302 9.7432 9.7667 9.8331 10.0868 10.1570 10.1985 10.2258 10.2756 10.3362 10.4063 10.5019 10.9989 11.0189 11.2934 11.3096 11.4288 11.4402 11.5056 11.5310 11.6228 11.6635 11.7337 11.7580 11.8513 11.8638 11.9297 11.9593 12.0400 12.0652 12.1668 12.1826 12.3046 12.3121 12.4384 12.4540 12.5342 12.5466 12.6114 12.6411 12.7739 12.7798 12.7977 12.8225 12.9780 13.0104 13.2821 13.3110 13.6106 13.6315 14.4028 14.4034 16.9102 16.9261 17.2831 17.3057 17.5109 17.5199 18.1006 18.1088 19.9237 19.9407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.4676 ( 3811 PWs) bands (ev): 3.1839 3.1842 4.9283 4.9378 5.0297 5.0397 7.6831 7.7197 7.8756 7.9031 8.4668 8.5004 8.6322 8.6585 8.7267 8.7447 9.0121 9.0752 9.1846 9.2083 9.2287 9.2943 9.3382 9.3768 9.6034 9.6420 9.7387 9.7822 9.8891 9.9526 10.0190 10.1419 10.2400 10.3407 10.3970 10.4178 10.7267 10.7376 11.1477 11.1832 11.3464 11.3795 11.4518 11.4977 11.5291 11.5998 11.9205 11.9429 11.9923 11.9952 12.0847 12.1300 12.1371 12.1605 12.1913 12.2508 12.2687 12.3119 12.4281 12.4453 12.4737 12.4877 12.7095 12.7542 12.8439 12.8607 12.8978 12.9283 13.2357 13.2760 13.3082 13.3291 13.9024 13.9352 14.2046 14.2176 16.0959 16.0998 16.5177 16.5280 17.1948 17.2660 17.3423 17.4086 18.7066 18.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0076 0.0007 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 0.2309 0.7014 ( 3810 PWs) bands (ev): 4.0642 4.0644 5.0706 5.0716 5.3716 5.3727 7.6116 7.6163 7.7179 7.7314 8.0448 8.0746 8.6551 8.6877 8.8499 8.8720 9.0646 9.0970 9.1819 9.2344 9.3291 9.3409 9.4384 9.4866 9.6163 9.6992 9.7937 9.8247 9.9826 10.0039 10.0364 10.0855 10.3912 10.4051 10.4446 10.5251 10.6282 10.7002 11.0734 11.0863 11.2453 11.2629 11.4253 11.4764 11.5258 11.5803 11.8205 11.8312 11.8807 11.9019 11.9317 11.9731 12.1913 12.2110 12.2713 12.2867 12.3258 12.3386 12.3997 12.4055 12.4435 12.4728 12.6784 12.7229 12.8987 12.9436 12.9899 13.0084 13.1507 13.1621 13.4395 13.4589 14.4062 14.4470 14.6789 14.7199 15.5708 15.5855 15.7088 15.7243 16.4153 16.4414 16.8234 16.8555 17.8019 17.8494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2309-0.9352 ( 3810 PWs) bands (ev): 4.8144 4.8145 5.1015 5.1016 5.2894 5.2895 7.3414 7.3424 7.3898 7.3923 8.0379 8.0441 8.6796 8.7052 8.7669 8.7838 9.1846 9.1986 9.3012 9.3059 9.3765 9.3970 9.4267 9.4653 9.5628 9.5662 9.7687 9.7704 10.1972 10.2092 10.4113 10.4336 10.4989 10.4995 10.5347 10.6119 10.7966 10.8674 11.0557 11.0671 11.2094 11.2237 11.4717 11.4853 11.5852 11.5976 11.6236 11.6266 11.6521 11.6604 11.7788 11.7799 12.1550 12.1596 12.1974 12.1998 12.3374 12.3471 12.4451 12.4551 12.4610 12.4626 12.6479 12.6594 12.9308 12.9633 13.0488 13.0769 13.2368 13.2502 13.3896 13.4093 14.5553 14.5597 14.8295 14.8340 15.3709 15.3922 15.8173 15.8411 16.2570 16.2976 16.4681 16.4916 17.0572 17.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4619-0.0000 ( 3790 PWs) bands (ev): 2.9559 2.9572 3.7732 3.7778 4.5817 4.5863 6.9006 6.9023 7.6461 7.6470 8.1170 8.1240 8.7319 8.7474 8.9649 8.9682 9.2328 9.2466 9.3517 9.3828 9.4605 9.4988 9.5982 9.6329 9.9357 9.9421 9.9718 10.0304 10.0725 10.1058 10.2581 10.2706 10.2853 10.3379 10.5943 10.6172 11.1466 11.1514 11.3053 11.3247 11.3750 11.3811 11.4341 11.4753 11.5996 11.6632 11.7948 11.8471 11.9148 11.9181 12.0166 12.0194 12.0671 12.0719 12.1250 12.1650 12.2701 12.2974 12.3027 12.3914 12.4096 12.4449 12.7070 12.7080 12.8154 12.8324 12.9219 12.9265 12.9819 13.0489 13.3177 13.3370 14.2624 14.2917 15.5674 15.6214 15.8253 15.8799 16.3929 16.3935 17.7460 17.7508 18.9366 18.9579 19.0074 19.0174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4619 0.2338 ( 3810 PWs) bands (ev): 3.1418 3.1431 3.9280 3.9325 4.6785 4.6832 7.0606 7.0723 7.7479 7.7491 8.1814 8.1925 8.8276 8.8590 8.9793 8.9860 9.0553 9.1049 9.2714 9.3089 9.4466 9.4796 9.5833 9.6405 9.7895 9.8217 9.8644 9.8678 9.9308 9.9721 10.1755 10.2034 10.2234 10.2954 10.4906 10.5166 10.9247 10.9542 11.3319 11.3622 11.4247 11.5008 11.5661 11.6195 11.7283 11.7583 11.8540 11.8850 11.9146 11.9354 11.9967 12.0258 12.0433 12.0967 12.1141 12.1303 12.1661 12.1891 12.3275 12.3858 12.3942 12.4291 12.6905 12.7080 12.7477 12.7568 12.7756 12.7877 13.4285 13.4934 13.7626 13.8235 14.5680 14.5970 15.3525 15.3583 15.6904 15.7410 16.1089 16.1487 16.7500 16.7588 17.7337 17.7513 19.1178 19.1283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.7162 0.0000 0.0000 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 0.4619 0.4676 ( 3799 PWs) bands (ev): 3.6703 3.6716 4.3475 4.3517 4.9251 4.9294 7.3986 7.4314 7.9887 8.0015 8.3556 8.3690 8.4867 8.5570 8.7937 8.8107 9.1027 9.1165 9.2745 9.2787 9.3426 9.3906 9.4380 9.4621 9.6388 9.6779 9.7202 9.7844 9.8327 9.8782 9.9649 10.0580 10.2478 10.3480 10.4003 10.4818 10.6305 10.6438 11.2862 11.3388 11.4877 11.5309 11.6159 11.6619 11.7274 11.7605 11.8422 11.8521 11.8796 11.9626 11.9872 12.0156 12.0367 12.1075 12.1672 12.2236 12.2740 12.2909 12.3240 12.3549 12.4838 12.4976 12.6825 12.7217 12.7556 12.7742 12.7847 12.7940 13.8194 13.8612 13.8626 13.8877 14.5910 14.6358 15.1792 15.1956 15.6170 15.6383 16.1162 16.1754 16.3158 16.3466 16.6175 16.6779 17.9900 18.0095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7735 0.1362 0.1246 0.0221 0.0000 0.0000 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 0.4619 0.7014 ( 3807 PWs) bands (ev): 4.4208 4.4219 4.8356 4.8382 5.2354 5.2378 7.3870 7.3972 7.7832 7.7848 8.1712 8.1933 8.4661 8.4788 8.7788 8.7950 9.0834 9.0980 9.2007 9.2485 9.3264 9.3517 9.5125 9.5447 9.7168 9.8054 9.8119 9.8489 9.8843 9.9315 9.9677 10.0616 10.3039 10.3577 10.4234 10.4502 10.4931 10.5811 11.2240 11.2840 11.3559 11.4260 11.4720 11.5386 11.5742 11.6262 11.8094 11.8202 11.8313 11.8546 11.9570 12.0044 12.0437 12.0488 12.2353 12.2433 12.3176 12.3548 12.4275 12.4730 12.5288 12.5623 12.6539 12.7129 12.7991 12.8157 12.8373 12.8656 13.1174 13.1253 13.3276 13.3304 15.0136 15.0337 15.2936 15.3093 15.6262 15.6548 16.1776 16.2561 16.5108 16.5435 16.9516 16.9872 17.8179 17.8231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4619-0.9352 ( 3812 PWs) bands (ev): 4.9229 4.9233 5.0260 5.0265 5.4344 5.4345 7.0378 7.0392 7.4436 7.4467 8.1851 8.1902 8.5060 8.5114 8.9645 8.9710 9.0263 9.0395 9.1453 9.1548 9.4346 9.4461 9.5530 9.5796 9.7123 9.8082 9.9013 9.9363 9.9654 10.0480 10.0779 10.1074 10.3595 10.4051 10.4354 10.4679 10.5509 10.6444 11.1892 11.2482 11.3043 11.3497 11.4622 11.4862 11.5794 11.6088 11.6681 11.6734 11.7276 11.7373 11.8006 11.8142 12.0452 12.0462 12.2146 12.2200 12.4227 12.4566 12.4668 12.4978 12.5049 12.5122 12.6077 12.6520 12.8188 12.8477 12.8869 12.9142 12.9556 12.9564 13.0374 13.0486 14.8116 14.8178 15.0589 15.0634 15.9661 15.9945 16.7490 16.7535 16.9243 16.9529 16.9964 17.0438 17.8858 17.9681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 3799 PWs) bands (ev): 2.7750 2.7750 4.2032 4.2032 4.3603 4.3603 7.1624 7.1624 7.4426 7.4426 8.1358 8.1358 8.7510 8.7510 8.9231 8.9231 9.1923 9.1923 9.3895 9.3895 9.5226 9.5226 9.6038 9.6038 9.9348 9.9348 9.9921 9.9921 10.0873 10.0873 10.2296 10.2296 10.3772 10.3772 10.5393 10.5393 11.1469 11.1469 11.2858 11.2858 11.4060 11.4060 11.4785 11.4785 11.5986 11.5986 11.7929 11.7929 11.9169 11.9169 12.0121 12.0121 12.1010 12.1010 12.2000 12.2000 12.2603 12.2603 12.3116 12.3116 12.4795 12.4795 12.7047 12.7047 12.7344 12.7344 12.8144 12.8144 12.9315 12.9315 13.2419 13.2419 14.0945 14.0945 15.7456 15.7456 16.0339 16.0339 16.5193 16.5193 18.2721 18.2721 18.7725 18.7725 19.0686 19.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.2338 ( 3808 PWs) bands (ev): 2.9664 2.9668 4.3478 4.3481 4.4624 4.4627 7.3189 7.3219 7.5256 7.5333 8.2413 8.2494 8.7980 8.8328 8.9200 8.9254 9.0951 9.1065 9.2517 9.2624 9.4850 9.5031 9.5875 9.6656 9.7257 9.7813 9.8639 9.8651 10.0555 10.0891 10.1177 10.1579 10.2540 10.3371 10.3886 10.4335 10.9485 10.9931 11.3422 11.3747 11.4439 11.4988 11.5980 11.6458 11.6684 11.6918 11.8012 11.8099 11.8882 11.9097 11.9561 11.9666 12.1027 12.1045 12.1564 12.1913 12.2357 12.2390 12.3155 12.3541 12.4370 12.4495 12.7098 12.7138 12.7517 12.7571 12.8227 12.8278 13.0539 13.0597 13.7456 13.7685 14.3630 14.3768 15.1034 15.1050 15.9360 15.9411 16.6973 16.7029 17.1829 17.1906 17.5111 17.5115 19.2693 19.2899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9931 0.0000 0.0000 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 = 0.2000 0.3464 0.4676 ( 3797 PWs) bands (ev): 3.5144 3.5151 4.7096 4.7098 4.7452 4.7453 7.6177 7.6235 7.7408 7.7613 8.3500 8.3904 8.6851 8.7243 8.7650 8.8555 9.0398 9.0515 9.1687 9.2103 9.3154 9.3601 9.4371 9.4796 9.6878 9.7028 9.7552 9.7900 9.8245 9.8920 9.9841 10.0555 10.2407 10.3090 10.4178 10.4190 10.6834 10.7032 11.2978 11.3048 11.4418 11.4626 11.6030 11.6289 11.6822 11.7016 11.8546 11.8810 11.9328 11.9536 12.0066 12.0095 12.1380 12.1522 12.1692 12.2238 12.2835 12.2963 12.3439 12.3656 12.4022 12.4488 12.6695 12.6953 12.8136 12.8137 13.0387 13.0409 13.2576 13.2701 13.7214 13.7319 14.6884 14.7126 14.9570 14.9837 15.7424 15.7514 15.9772 15.9786 16.4962 16.4962 17.1834 17.1841 18.4991 18.5078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.0000 0.0000 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 = 0.2000 0.3464 0.7014 ( 3797 PWs) bands (ev): 4.3110 4.3116 4.9524 4.9526 5.2345 5.2350 7.4496 7.4522 7.7683 7.7809 8.0117 8.0497 8.5835 8.6595 8.8532 8.8867 9.1235 9.1479 9.1683 9.2026 9.3223 9.3299 9.3924 9.4238 9.7159 9.7398 9.8478 9.8790 9.9031 9.9419 9.9776 9.9934 10.3267 10.3815 10.4415 10.4725 10.5630 10.5775 11.2527 11.2624 11.3531 11.3910 11.5011 11.5032 11.5974 11.6012 11.8119 11.8405 11.8530 11.8888 11.8995 11.9805 12.0295 12.0842 12.2555 12.2725 12.3062 12.3140 12.4336 12.4502 12.4689 12.5413 12.6129 12.6865 12.8680 12.8754 12.9818 13.0102 13.1423 13.1609 13.2358 13.2458 14.8388 14.8638 14.9421 14.9602 16.0257 16.0446 16.0734 16.1096 16.5398 16.5716 16.8217 16.8368 17.4237 17.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.9352 ( 3794 PWs) bands (ev): 4.8932 4.8932 5.0491 5.0491 5.4039 5.4039 7.0999 7.0999 7.4194 7.4194 8.2874 8.2874 8.3778 8.3778 9.0360 9.0360 9.0997 9.0997 9.2149 9.2149 9.3043 9.3043 9.4754 9.4754 9.7280 9.7280 9.9216 9.9216 10.0499 10.0499 10.1251 10.1251 10.4134 10.4134 10.4693 10.4693 10.6228 10.6228 11.2403 11.2403 11.3744 11.3744 11.4735 11.4735 11.5872 11.5872 11.6704 11.6704 11.7351 11.7351 11.7653 11.7653 12.0780 12.0780 12.1931 12.1931 12.3814 12.3814 12.4681 12.4681 12.4982 12.4982 12.6314 12.6314 12.8699 12.8699 12.9737 12.9737 13.0310 13.0310 13.0494 13.0494 14.8467 14.8467 15.2355 15.2355 15.6216 15.6216 16.1345 16.1345 16.8863 16.8863 17.0499 17.0499 17.8364 17.8364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 3802 PWs) bands (ev): 3.4469 3.4469 3.4903 3.4903 4.1611 4.1611 7.1682 7.1682 7.6697 7.6697 7.7860 7.7860 8.8705 8.8705 8.9512 8.9512 9.3344 9.3344 9.4544 9.4544 9.5235 9.5235 9.6347 9.6347 9.9427 9.9427 10.0250 10.0250 10.1575 10.1575 10.2077 10.2077 10.2639 10.2639 10.4587 10.4587 11.1401 11.1401 11.2874 11.2874 11.3526 11.3526 11.4040 11.4040 11.7429 11.7429 11.8174 11.8174 11.9283 11.9283 12.0453 12.0453 12.1253 12.1253 12.1812 12.1812 12.2926 12.2926 12.3549 12.3549 12.4804 12.4804 12.7010 12.7010 12.8906 12.8906 12.9248 12.9248 12.9885 12.9885 13.1997 13.1997 14.8798 14.8798 15.5304 15.5304 15.6567 15.6567 17.2539 17.2539 17.3040 17.3040 18.3588 18.3588 18.6889 18.6889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.2338 ( 3802 PWs) bands (ev): 3.6130 3.6138 3.6577 3.6585 4.2913 4.2930 7.2990 7.3098 7.7662 7.7668 7.8647 7.8766 8.9441 8.9565 8.9965 9.0009 9.1677 9.1933 9.2551 9.2687 9.4678 9.5021 9.5742 9.6292 9.8211 9.8354 9.9564 9.9751 10.0261 10.0366 10.1257 10.1426 10.1928 10.2316 10.4003 10.4019 10.8543 10.8752 11.3381 11.3822 11.4443 11.4925 11.6086 11.6639 11.8029 11.8135 11.8453 11.8793 11.9521 11.9522 12.0007 12.0117 12.1073 12.1219 12.1696 12.1884 12.2162 12.2166 12.2605 12.2810 12.4379 12.4482 12.6672 12.6712 12.7358 12.7521 12.9120 12.9356 13.4509 13.4839 13.4878 13.5430 15.2196 15.2249 15.6954 15.7114 15.7140 15.7177 16.2937 16.2938 16.4601 16.4759 17.1875 17.1981 18.8312 18.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.4676 ( 3790 PWs) bands (ev): 4.0695 4.0704 4.1269 4.1286 4.6389 4.6411 7.5457 7.5757 7.9470 7.9491 7.9915 8.0167 8.7397 8.7718 8.9559 9.0047 9.0834 9.1249 9.1997 9.2088 9.2669 9.3417 9.3535 9.3765 9.7249 9.7491 9.8042 9.8313 9.8724 9.9066 10.0012 10.0373 10.2354 10.2639 10.3969 10.4158 10.5827 10.5888 11.3364 11.3544 11.4972 11.5284 11.7368 11.7634 11.8276 11.8414 11.8482 11.8824 11.9193 11.9579 11.9901 12.0089 12.0421 12.0978 12.1346 12.1832 12.2561 12.2954 12.2970 12.3241 12.4152 12.4546 12.6171 12.6436 12.7777 12.7819 13.0221 13.0296 13.6962 13.6981 13.8302 13.8433 14.9751 15.0250 15.0451 15.1143 15.5872 15.6047 16.1173 16.1328 16.4719 16.4874 16.6982 16.7256 18.5318 18.5560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6057 0.3706 0.0000 0.0000 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 = 0.2000 0.5774 0.7014 ( 3788 PWs) bands (ev): 4.6535 4.6536 4.7296 4.7315 5.1014 5.1030 7.3931 7.3987 7.7904 7.8030 7.9115 7.9275 8.7277 8.7393 8.8863 8.9218 9.0498 9.0687 9.1552 9.2167 9.2337 9.2469 9.5128 9.5290 9.7049 9.7462 9.7764 9.8207 9.8772 9.8968 10.0709 10.0778 10.2936 10.3154 10.4115 10.4212 10.4746 10.4752 11.2899 11.3341 11.4159 11.4265 11.5684 11.5719 11.6196 11.6323 11.8070 11.8140 11.8526 11.8659 11.9178 11.9553 12.0028 12.0130 12.2691 12.2711 12.3810 12.3957 12.4297 12.4628 12.5339 12.5411 12.6471 12.6906 12.7918 12.8150 12.8619 12.8727 13.2093 13.2191 13.2244 13.2460 14.9785 14.9850 15.2374 15.2718 15.4949 15.5356 16.3780 16.3900 17.0010 17.0120 17.3048 17.3416 17.8642 17.8715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.9352 ( 3784 PWs) bands (ev): 4.9673 4.9673 4.9960 4.9960 5.4776 5.4776 6.9628 6.9628 7.5843 7.5843 7.9430 7.9430 8.8044 8.8044 8.8505 8.8505 9.0318 9.0318 9.1152 9.1152 9.3162 9.3162 9.7301 9.7301 9.7740 9.7740 9.8205 9.8205 9.9621 9.9621 10.0620 10.0620 10.3227 10.3227 10.4475 10.4475 10.4789 10.4789 11.3292 11.3292 11.4066 11.4066 11.4581 11.4581 11.5642 11.5642 11.6868 11.6868 11.7155 11.7155 11.7565 11.7565 12.0453 12.0453 12.3609 12.3609 12.4751 12.4751 12.5155 12.5155 12.5569 12.5569 12.6290 12.6290 12.6973 12.6973 12.8341 12.8341 12.9130 12.9130 13.0073 13.0073 15.0163 15.0163 15.4925 15.4925 15.9944 15.9944 16.2762 16.2762 16.5780 16.5780 17.4052 17.4052 17.7706 17.7706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8361 ev ! total energy = -539.58733380 Ry Harris-Foulkes estimate = -539.58733376 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.36299615 Ry hartree contribution = 104.39391508 Ry xc contribution = -209.28097176 Ry ewald contribution = -403.33706023 Ry smearing contrib. (-TS) = -0.00022076 Ry convergence has been achieved in 13 iterations Writing output data file SiNiPd.save init_run : 14.28s CPU 30.10s WALL ( 1 calls) electrons : 217.69s CPU 224.18s WALL ( 1 calls) Called by init_run: wfcinit : 8.92s CPU 9.63s WALL ( 1 calls) potinit : 0.73s CPU 2.61s WALL ( 1 calls) Called by electrons: c_bands : 178.61s CPU 181.87s WALL ( 13 calls) sum_band : 27.78s CPU 28.70s WALL ( 13 calls) v_of_rho : 0.52s CPU 1.62s WALL ( 14 calls) v_h : 0.09s CPU 0.12s WALL ( 14 calls) v_xc : 0.41s CPU 1.16s WALL ( 14 calls) newd : 11.23s CPU 11.65s WALL ( 14 calls) mix_rho : 0.37s CPU 1.54s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.33s WALL ( 675 calls) cegterg : 172.26s CPU 175.23s WALL ( 325 calls) Called by sum_band: sum_band:bec : 4.84s CPU 4.97s WALL ( 325 calls) addusdens : 3.97s CPU 4.04s WALL ( 13 calls) Called by *egterg: h_psi : 86.95s CPU 88.51s WALL ( 1228 calls) s_psi : 17.02s CPU 17.19s WALL ( 1228 calls) g_psi : 0.09s CPU 0.11s WALL ( 878 calls) cdiaghg : 49.31s CPU 49.30s WALL ( 1203 calls) cegterg:over : 12.01s CPU 11.87s WALL ( 878 calls) cegterg:upda : 2.13s CPU 2.39s WALL ( 878 calls) cegterg:last : 1.20s CPU 1.28s WALL ( 325 calls) Called by h_psi: h_psi:vloc : 57.27s CPU 58.06s WALL ( 1228 calls) h_psi:vnl : 29.60s CPU 30.30s WALL ( 1228 calls) add_vuspsi : 11.93s CPU 12.59s WALL ( 1228 calls) General routines calbec : 24.23s CPU 24.13s WALL ( 1553 calls) fft : 1.26s CPU 2.74s WALL ( 418 calls) ffts : 0.09s CPU 0.09s WALL ( 108 calls) fftw : 64.65s CPU 65.03s WALL ( 343700 calls) interpolate : 0.22s CPU 0.25s WALL ( 108 calls) Parallel routines fft_scatter : 42.21s CPU 41.68s WALL ( 344226 calls) PWSCF : 4m 1.21s CPU 5m 3.17s WALL This run was terminated on: 1: 4:42 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=