Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:15 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 33 9 2522 707 107 Max 79 34 10 2523 730 112 Sum 5647 2431 685 181615 51673 7829 bravais-lattice index = 14 lattice parameter (alat) = 12.2662 a.u. unit-cell volume = 844.8334 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 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)= 12.266211 celldm(2)= 1.000000 celldm(3)= 0.528578 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 0.528578 ) 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 1.891868 ) PseudoPot. # 1 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. # 2 for Si read from file: /users/gautes/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 Pd 18.00 106.42000 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 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'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2702669), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5405338), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8108007), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2702669), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5405338), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8108007), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2702669), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5405338), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8108007), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2702669), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5405338), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8108007), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 181615 G-vectors FFT dimensions: ( 96, 96, 50) Smooth grid: 51673 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 194, 144) NL pseudopotentials 0.45 Mb ( 97, 306) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2522) G-vector shells 0.01 Mb ( 1257) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 194, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.34 Mb ( 306, 2, 144) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 119.99605, renormalised to 120.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 19.1 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 1.4 total cpu time spent up to now is 49.5 secs total energy = -1591.40781046 Ry Harris-Foulkes estimate = -1591.69694747 Ry estimated scf accuracy < 0.38031149 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 3.8 total cpu time spent up to now is 71.7 secs total energy = -1591.41347803 Ry Harris-Foulkes estimate = -1591.81872104 Ry estimated scf accuracy < 0.98332494 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 2.6 total cpu time spent up to now is 86.3 secs total energy = -1591.59742644 Ry Harris-Foulkes estimate = -1591.60257456 Ry estimated scf accuracy < 0.00986146 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-06, avg # of iterations = 4.4 total cpu time spent up to now is 105.5 secs total energy = -1591.59916010 Ry Harris-Foulkes estimate = -1591.60309293 Ry estimated scf accuracy < 0.00955031 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-06, avg # of iterations = 2.7 total cpu time spent up to now is 120.9 secs total energy = -1591.60096561 Ry Harris-Foulkes estimate = -1591.60100451 Ry estimated scf accuracy < 0.00008581 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 3.8 total cpu time spent up to now is 138.0 secs total energy = -1591.60096293 Ry Harris-Foulkes estimate = -1591.60101899 Ry estimated scf accuracy < 0.00016956 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 2.0 total cpu time spent up to now is 151.0 secs total energy = -1591.60099178 Ry Harris-Foulkes estimate = -1591.60099505 Ry estimated scf accuracy < 0.00001062 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 164.5 secs total energy = -1591.60099321 Ry Harris-Foulkes estimate = -1591.60099325 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-11, avg # of iterations = 4.0 total cpu time spent up to now is 184.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6405 PWs) bands (ev): -66.7903 -66.7903 -66.7843 -66.7843 -66.7843 -66.7843 -66.3181 -66.3181 -66.3181 -66.3181 -66.3181 -66.3181 -35.6282 -35.6282 -35.6262 -35.6262 -35.6157 -35.6157 -35.1506 -35.1506 -35.1498 -35.1498 -35.1383 -35.1383 -31.2325 -31.2325 -31.2165 -31.2165 -31.1878 -31.1878 -31.1195 -31.1195 -31.1104 -31.1104 -31.1051 -31.1051 -30.6895 -30.6895 -30.6872 -30.6872 -30.6853 -30.6853 -30.6743 -30.6743 -30.6661 -30.6661 -30.6582 -30.6582 7.0644 7.0644 8.9671 8.9671 9.5326 9.5326 12.1558 12.1558 12.2570 12.2570 12.4352 12.4352 12.4437 12.4437 12.7423 12.7423 12.8919 12.8919 13.2749 13.2749 13.2869 13.2869 13.3285 13.3285 14.0884 14.0884 14.1055 14.1055 14.2377 14.2377 14.2570 14.2570 14.3149 14.3149 14.5774 14.5774 14.6342 14.6342 14.6681 14.6681 14.6849 14.6849 15.2841 15.2841 15.3597 15.3597 15.3668 15.3668 15.4425 15.4425 15.7927 15.7927 15.9560 15.9560 16.3401 16.3401 16.4133 16.4133 16.4690 16.4690 16.5578 16.5578 16.6643 16.6643 16.6763 16.6763 16.7508 16.7508 16.7644 16.7644 16.9736 16.9736 17.1180 17.1180 19.1646 19.1646 22.8608 22.8608 22.9392 22.9392 23.0962 23.0962 23.5577 23.5577 23.7626 23.7626 24.4813 24.4813 24.7500 24.7500 25.1721 25.1721 25.8962 25.8962 25.9577 25.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2703 ( 6424 PWs) bands (ev): -66.7900 -66.7900 -66.7842 -66.7842 -66.7842 -66.7842 -66.3181 -66.3181 -66.3179 -66.3179 -66.3179 -66.3179 -35.6288 -35.6288 -35.6272 -35.6270 -35.6152 -35.6152 -35.1513 -35.1513 -35.1508 -35.1507 -35.1402 -35.1402 -31.2326 -31.2326 -31.2177 -31.2177 -31.1865 -31.1853 -31.1194 -31.1194 -31.1131 -31.1116 -31.1087 -31.1087 -30.6929 -30.6912 -30.6885 -30.6885 -30.6852 -30.6852 -30.6755 -30.6755 -30.6674 -30.6674 -30.6601 -30.6584 7.3145 7.3145 9.0812 9.0812 9.5750 9.5750 12.3020 12.3038 12.4056 12.4056 12.5920 12.5920 12.5996 12.6178 12.7055 12.7055 12.8849 12.8849 13.3316 13.3316 13.3403 13.3528 13.3761 13.3761 13.7488 13.7803 13.7803 13.8289 13.9061 13.9971 13.9971 13.9983 14.1915 14.1915 14.3290 14.3290 14.3768 14.4953 14.7280 14.8473 14.9212 14.9212 15.3231 15.3231 15.5458 15.5458 15.5806 15.6107 15.6107 15.6154 15.6745 15.7917 15.8530 15.8530 16.3506 16.3506 16.4075 16.4075 16.4351 16.4442 16.4442 16.4990 16.7630 16.7630 16.8064 16.8167 17.0931 17.0931 17.1666 17.2365 17.2365 17.2566 17.3486 17.3486 18.2487 18.2487 22.0105 22.0105 22.2402 22.2402 22.8214 22.8519 22.9055 22.9055 23.9221 23.9221 24.8567 24.8567 25.1233 25.1454 25.8322 25.8433 25.8594 25.8594 26.6543 26.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5405 ( 6430 PWs) bands (ev): -66.7893 -66.7893 -66.7839 -66.7839 -66.7839 -66.7839 -66.3182 -66.3182 -66.3176 -66.3176 -66.3176 -66.3176 -35.6302 -35.6302 -35.6292 -35.6289 -35.6141 -35.6141 -35.1529 -35.1529 -35.1527 -35.1527 -35.1446 -35.1446 -31.2325 -31.2325 -31.2212 -31.2212 -31.1824 -31.1808 -31.1196 -31.1196 -31.1176 -31.1157 -31.1157 -31.1157 -30.6989 -30.6966 -30.6920 -30.6920 -30.6900 -30.6900 -30.6777 -30.6777 -30.6656 -30.6656 -30.6628 -30.6607 8.0093 8.0093 9.3419 9.3419 9.6700 9.6700 12.5092 12.5092 12.5617 12.5648 12.6585 12.6585 12.6605 12.6605 12.7279 12.7533 12.8132 12.8132 13.0834 13.0865 13.1718 13.1718 13.4133 13.4133 13.7757 13.7757 13.7936 13.7995 13.8869 13.8869 14.0139 14.0139 14.0414 14.1068 14.3077 14.3077 14.3298 14.3935 14.7806 14.7806 14.7843 14.9256 14.9256 14.9735 15.2165 15.2165 15.9022 15.9022 15.9120 16.0172 16.1017 16.1074 16.1074 16.1518 16.2482 16.2482 16.2900 16.2900 16.3523 16.3556 16.3556 16.3867 16.9519 16.9519 17.0989 17.1009 17.1485 17.1485 17.4993 17.5721 17.5721 17.6571 18.0611 18.0611 18.1390 18.1390 20.6905 20.6905 20.8341 20.8341 22.2407 22.2663 22.3107 22.3107 23.3827 23.4006 23.4503 23.4503 24.2779 24.2779 24.9961 25.0176 25.0777 25.0777 26.1848 26.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8108 ( 6478 PWs) bands (ev): -66.7888 -66.7888 -66.7837 -66.7837 -66.7837 -66.7837 -66.3183 -66.3183 -66.3174 -66.3174 -66.3174 -66.3174 -35.6313 -35.6313 -35.6307 -35.6305 -35.6133 -35.6133 -35.1546 -35.1546 -35.1539 -35.1539 -35.1482 -35.1482 -31.2310 -31.2310 -31.2255 -31.2255 -31.1786 -31.1779 -31.1237 -31.1237 -31.1204 -31.1195 -31.1172 -31.1172 -30.7029 -30.7019 -30.7002 -30.7002 -30.6915 -30.6915 -30.6781 -30.6781 -30.6643 -30.6633 -30.6626 -30.6626 8.9069 8.9069 9.4639 9.4639 9.7454 9.7454 12.0612 12.0612 12.3666 12.3666 12.5669 12.5685 12.6428 12.6428 12.6716 12.6853 12.7181 12.7181 12.9282 12.9450 13.0762 13.0762 13.5114 13.5114 13.6673 13.6673 13.6742 13.7101 13.7459 13.7459 14.1965 14.1965 14.4168 14.4379 14.6231 14.6231 14.8978 14.8978 15.0251 15.0376 15.0961 15.0962 15.2088 15.2088 15.2448 15.3444 15.8490 15.8681 15.8681 15.8938 15.9218 15.9218 15.9794 15.9794 16.0544 16.0966 16.1988 16.1988 16.2255 16.2774 16.2937 16.2937 16.5239 16.5239 17.3496 17.3667 17.4581 17.4581 18.1457 18.2084 18.2084 18.2224 18.7377 18.7377 18.8318 18.8318 19.6218 19.6218 20.1225 20.1225 20.9248 20.9264 21.0124 21.0124 21.8593 21.8675 21.9401 21.9401 24.8799 24.8799 25.1970 25.1994 25.2112 25.2112 26.2058 26.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 6440 PWs) bands (ev): -66.7900 -66.7900 -66.7845 -66.7845 -66.7844 -66.7844 -66.3183 -66.3183 -66.3181 -66.3181 -66.3179 -66.3179 -35.6292 -35.6290 -35.6274 -35.6272 -35.6138 -35.6138 -35.1500 -35.1496 -35.1490 -35.1486 -35.1402 -35.1402 -31.2324 -31.2322 -31.2190 -31.2187 -31.1855 -31.1855 -31.1187 -31.1186 -31.1115 -31.1109 -31.1054 -31.1050 -30.6909 -30.6906 -30.6876 -30.6866 -30.6826 -30.6823 -30.6728 -30.6727 -30.6678 -30.6670 -30.6607 -30.6600 7.3456 7.3457 8.8192 8.8200 9.2656 9.2662 11.7910 11.7957 11.8945 11.9018 12.2779 12.2817 12.6245 12.6270 12.8699 12.8775 12.9438 12.9526 13.3097 13.3102 13.3709 13.3851 13.4459 13.4476 13.8509 13.8559 14.0145 14.0167 14.1659 14.2343 14.3206 14.3314 14.4974 14.5299 14.5882 14.6860 14.7396 14.7834 14.8482 14.8757 14.9308 14.9392 15.2033 15.2049 15.2909 15.3088 15.3993 15.4863 15.5111 15.5281 15.5727 15.6516 16.0541 16.0806 16.0930 16.1206 16.2755 16.2823 16.3028 16.3057 16.3919 16.4169 16.5630 16.5769 16.6185 16.6261 16.8679 16.8757 17.0696 17.1332 17.3238 17.3401 18.0394 18.0639 20.0565 20.0566 21.2738 21.2753 21.6340 21.6381 23.1822 23.1828 23.5122 23.5125 23.8798 23.8817 24.4984 24.5223 25.2169 25.2535 25.3281 25.3794 25.8751 25.9061 26.0963 26.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2703 ( 6456 PWs) bands (ev): -66.7898 -66.7898 -66.7844 -66.7844 -66.7843 -66.7843 -66.3182 -66.3182 -66.3180 -66.3180 -66.3179 -66.3179 -35.6295 -35.6294 -35.6280 -35.6278 -35.6139 -35.6138 -35.1508 -35.1505 -35.1499 -35.1496 -35.1420 -35.1419 -31.2324 -31.2322 -31.2195 -31.2188 -31.1854 -31.1842 -31.1204 -31.1178 -31.1137 -31.1130 -31.1091 -31.1068 -30.6942 -30.6916 -30.6893 -30.6885 -30.6840 -30.6834 -30.6741 -30.6740 -30.6691 -30.6674 -30.6607 -30.6602 7.5800 7.5802 8.9446 8.9455 9.3464 9.3471 11.9467 11.9554 12.0783 12.0817 12.3389 12.3652 12.6633 12.7332 12.8240 12.8430 13.0013 13.0029 13.3358 13.3788 13.4356 13.4694 13.5082 13.5236 13.7132 13.7226 13.8420 13.8629 13.8792 13.9220 14.0296 14.0928 14.3629 14.3694 14.4153 14.5110 14.6166 14.6489 14.7737 14.7896 14.9010 14.9377 15.1983 15.2427 15.4043 15.4746 15.5463 15.5801 15.6122 15.6501 15.7421 15.8154 15.8705 15.9249 16.0770 16.1026 16.1940 16.2690 16.3190 16.3385 16.4073 16.4636 16.5184 16.5861 16.7176 16.7401 16.9058 16.9640 17.4421 17.5019 17.9058 17.9374 18.4543 18.4759 19.0714 19.0736 21.3450 21.3512 21.8089 21.8256 21.8498 21.8701 22.1913 22.2263 24.3120 24.3505 24.6153 24.6486 24.9091 24.9304 25.5499 25.5703 25.8257 25.8443 26.4008 26.5227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5405 ( 6473 PWs) bands (ev): -66.7892 -66.7892 -66.7840 -66.7840 -66.7840 -66.7840 -66.3182 -66.3182 -66.3177 -66.3177 -66.3176 -66.3176 -35.6304 -35.6303 -35.6293 -35.6292 -35.6138 -35.6138 -35.1527 -35.1525 -35.1519 -35.1518 -35.1460 -35.1459 -31.2320 -31.2317 -31.2205 -31.2203 -31.1836 -31.1825 -31.1233 -31.1190 -31.1179 -31.1169 -31.1150 -31.1120 -30.6992 -30.6978 -30.6927 -30.6914 -30.6901 -30.6897 -30.6760 -30.6758 -30.6682 -30.6657 -30.6620 -30.6610 8.2198 8.2201 9.2462 9.2469 9.5281 9.5288 11.9849 12.0082 12.4020 12.4270 12.5448 12.6034 12.6253 12.6521 12.8140 12.8690 12.9392 12.9748 13.2441 13.2578 13.3188 13.3431 13.5582 13.5799 13.7289 13.7354 13.8369 13.8630 13.9670 14.0059 14.0305 14.0640 14.0941 14.1436 14.1900 14.2276 14.4036 14.4405 14.6283 14.6799 14.8964 14.9216 14.9994 15.0335 15.2001 15.2721 15.7490 15.7598 15.7963 15.8470 15.9073 15.9822 16.0459 16.0682 16.0795 16.1667 16.2207 16.2783 16.2850 16.3486 16.3767 16.4226 16.6884 16.7632 17.0015 17.0319 17.0627 17.1160 17.6195 17.6286 17.9946 18.0432 18.7724 18.8186 19.3707 19.4072 20.4130 20.4316 20.6742 20.6904 21.6992 21.7980 21.8448 21.9378 23.0254 23.0625 23.2678 23.2931 24.7518 24.7730 24.9629 24.9824 25.6188 25.6683 25.7294 25.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.8108 ( 6468 PWs) bands (ev): -66.7888 -66.7888 -66.7837 -66.7837 -66.7837 -66.7837 -66.3182 -66.3182 -66.3175 -66.3175 -66.3174 -66.3174 -35.6312 -35.6311 -35.6303 -35.6302 -35.6137 -35.6137 -35.1543 -35.1541 -35.1535 -35.1534 -35.1491 -35.1491 -31.2311 -31.2306 -31.2227 -31.2221 -31.1816 -31.1811 -31.1258 -31.1242 -31.1203 -31.1195 -31.1169 -31.1160 -30.7028 -30.7020 -30.6994 -30.6979 -30.6932 -30.6926 -30.6768 -30.6764 -30.6667 -30.6637 -30.6635 -30.6613 8.9863 8.9869 9.4793 9.4801 9.6744 9.6751 11.7875 11.7956 12.0422 12.0502 12.4093 12.4329 12.7702 12.8002 12.9072 12.9216 12.9938 13.0148 13.0793 13.1082 13.2906 13.3289 13.5551 13.5709 13.6563 13.6704 13.7138 13.7439 13.8726 13.9056 14.1759 14.2433 14.4306 14.4635 14.6073 14.6181 14.7022 14.7519 14.8624 14.9064 14.9819 15.0105 15.0686 15.0895 15.1351 15.1650 15.7046 15.7457 15.8190 15.8451 15.8779 15.8989 15.9653 15.9900 16.0352 16.1033 16.1905 16.2420 16.2563 16.2970 16.3667 16.4039 16.5941 16.6488 16.9992 17.0936 17.2163 17.2460 17.4641 17.4873 17.7474 17.7839 19.4021 19.4474 19.6212 19.7066 19.9251 20.0033 20.7313 20.7602 21.0040 21.0288 21.3856 21.3863 22.4411 22.4476 22.7116 22.7129 23.4778 23.4892 24.3833 24.4276 24.6391 24.6510 25.8406 25.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 6456 PWs) bands (ev): -66.7897 -66.7897 -66.7848 -66.7848 -66.7845 -66.7845 -66.3183 -66.3183 -66.3182 -66.3182 -66.3179 -66.3179 -35.6299 -35.6299 -35.6280 -35.6280 -35.6122 -35.6122 -35.1493 -35.1493 -35.1460 -35.1460 -35.1436 -35.1436 -31.2318 -31.2318 -31.2212 -31.2212 -31.1835 -31.1835 -31.1185 -31.1185 -31.1107 -31.1107 -31.1058 -31.1058 -30.6916 -30.6916 -30.6850 -30.6850 -30.6815 -30.6815 -30.6719 -30.6719 -30.6690 -30.6690 -30.6621 -30.6621 7.9593 7.9593 8.2524 8.2524 9.0626 9.0626 11.5415 11.5415 11.7867 11.7867 11.9865 11.9865 12.7874 12.7874 13.0462 13.0462 13.1128 13.1128 13.4128 13.4128 13.5044 13.5044 13.5315 13.5315 13.5961 13.5961 13.9121 13.9121 14.0729 14.0729 14.4295 14.4295 14.5362 14.5362 14.6091 14.6091 14.7889 14.7889 14.9739 14.9739 15.0058 15.0058 15.0527 15.0527 15.3666 15.3666 15.4499 15.4499 15.5047 15.5047 15.8349 15.8349 15.8840 15.8840 16.0347 16.0347 16.1057 16.1057 16.1591 16.1591 16.4152 16.4152 16.5734 16.5734 16.8381 16.8381 16.9271 16.9271 17.6132 17.6132 17.9862 17.9862 19.0753 19.0753 20.1244 20.1244 20.3322 20.3322 21.5899 21.5899 21.8253 21.8253 23.4182 23.4182 23.4481 23.4481 24.8066 24.8066 25.0409 25.0409 25.3916 25.3916 25.5599 25.5599 25.8953 25.8953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2703 ( 6458 PWs) bands (ev): -66.7895 -66.7895 -66.7846 -66.7846 -66.7843 -66.7843 -66.3182 -66.3182 -66.3181 -66.3181 -66.3178 -66.3178 -35.6301 -35.6300 -35.6285 -35.6284 -35.6127 -35.6125 -35.1504 -35.1500 -35.1473 -35.1471 -35.1451 -35.1449 -31.2320 -31.2315 -31.2211 -31.2199 -31.1855 -31.1822 -31.1221 -31.1167 -31.1138 -31.1121 -31.1096 -31.1062 -30.6951 -30.6918 -30.6896 -30.6865 -30.6851 -30.6822 -30.6727 -30.6724 -30.6690 -30.6690 -30.6629 -30.6607 8.1384 8.1387 8.4496 8.4503 9.1621 9.1628 11.6975 11.7048 11.9641 11.9714 12.0441 12.0599 12.7842 12.8423 13.0674 13.1158 13.1343 13.1453 13.3794 13.4431 13.4693 13.4918 13.5080 13.5567 13.6027 13.6220 13.8007 13.8194 13.8699 13.8744 14.2425 14.2540 14.2851 14.3719 14.3872 14.4594 14.5406 14.5732 14.7714 14.7938 15.1022 15.1938 15.2064 15.2816 15.4406 15.4873 15.5129 15.5354 15.5877 15.6251 15.7462 15.8178 15.8699 15.9298 15.9458 15.9994 16.0380 16.1195 16.1780 16.2239 16.3897 16.4234 16.5774 16.5862 16.7245 16.7802 16.7958 16.7995 18.3646 18.3841 18.4135 18.5052 19.5260 19.5319 20.1619 20.1804 20.1927 20.2278 20.7882 20.7949 20.8884 20.8978 22.0957 22.1135 23.5783 23.5831 24.3003 24.3097 24.9073 24.9750 25.4784 25.6019 26.1440 26.1701 26.4309 26.5326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8211 0.5230 0.1122 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 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 0.5405 ( 6474 PWs) bands (ev): -66.7891 -66.7891 -66.7841 -66.7841 -66.7840 -66.7840 -66.3181 -66.3181 -66.3179 -66.3179 -66.3176 -66.3176 -35.6306 -35.6303 -35.6294 -35.6294 -35.6136 -35.6134 -35.1525 -35.1520 -35.1501 -35.1498 -35.1483 -35.1481 -31.2315 -31.2310 -31.2197 -31.2192 -31.1865 -31.1825 -31.1257 -31.1192 -31.1180 -31.1170 -31.1140 -31.1104 -30.6992 -30.6990 -30.6936 -30.6910 -30.6899 -30.6897 -30.6738 -30.6735 -30.6693 -30.6674 -30.6631 -30.6601 8.5958 8.5970 8.9746 8.9753 9.3927 9.3944 11.6595 11.6775 12.3525 12.3853 12.4559 12.4843 12.5724 12.5785 12.8718 12.9288 13.2678 13.2863 13.2937 13.3047 13.4843 13.5059 13.6395 13.6550 13.6772 13.7156 13.8089 13.8180 13.8552 13.8731 14.0096 14.0641 14.0778 14.1019 14.2244 14.3483 14.3932 14.5175 14.6015 14.6109 14.8812 14.8873 15.0948 15.1456 15.2238 15.3165 15.5494 15.6293 15.7365 15.7390 15.8304 15.9132 15.9639 16.0035 16.0770 16.1027 16.1061 16.2202 16.3681 16.3998 16.5015 16.6122 16.6192 16.6775 16.7815 16.8045 16.8480 16.8682 18.2677 18.3022 18.3555 18.3669 19.6240 19.7702 19.8716 20.0042 20.5254 20.5623 20.5838 20.6318 20.8228 20.9228 21.5024 21.5349 22.4120 22.4234 23.8746 23.8749 24.3041 24.3363 24.3824 24.4080 25.6424 25.6700 25.9470 25.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9978 0.9002 0.7951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8108 ( 6462 PWs) bands (ev): -66.7887 -66.7887 -66.7838 -66.7838 -66.7837 -66.7837 -66.3180 -66.3180 -66.3177 -66.3177 -66.3174 -66.3174 -35.6311 -35.6309 -35.6299 -35.6299 -35.6142 -35.6141 -35.1540 -35.1538 -35.1522 -35.1521 -35.1507 -35.1506 -31.2307 -31.2301 -31.2192 -31.2191 -31.1858 -31.1840 -31.1268 -31.1241 -31.1211 -31.1209 -31.1162 -31.1147 -30.7029 -30.7007 -30.6977 -30.6966 -30.6956 -30.6945 -30.6746 -30.6742 -30.6685 -30.6665 -30.6628 -30.6611 9.0594 9.0609 9.5519 9.5520 9.5742 9.5760 11.4449 11.4526 12.1456 12.1534 12.1842 12.2022 12.8382 12.8593 12.9969 13.0087 13.1799 13.2046 13.4100 13.4200 13.5211 13.5382 13.6875 13.6908 13.7000 13.7231 13.9701 14.0165 14.0172 14.0415 14.0953 14.1048 14.2989 14.3265 14.3359 14.4034 14.5428 14.5429 14.5552 14.6411 14.7538 14.7829 14.9452 14.9722 15.0233 15.0910 15.6318 15.6461 15.7731 15.7916 15.9645 16.0024 16.0568 16.0831 16.0953 16.1020 16.1512 16.2391 16.3184 16.3476 16.6415 16.7301 16.7341 16.7900 16.8181 16.8395 16.9315 16.9347 17.2106 17.2248 17.3178 17.3484 19.6744 19.7161 19.9849 20.0491 20.5978 20.6281 20.9646 21.0497 21.6351 21.6602 21.9025 21.9405 22.5361 22.5581 23.0593 23.0751 23.6905 23.6969 24.1238 24.1241 24.5193 24.5389 24.5895 24.5934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6465 PWs) bands (ev): -66.7897 -66.7897 -66.7847 -66.7847 -66.7846 -66.7846 -66.3183 -66.3183 -66.3182 -66.3182 -66.3179 -66.3179 -35.6296 -35.6296 -35.6283 -35.6283 -35.6122 -35.6122 -35.1488 -35.1488 -35.1469 -35.1469 -35.1432 -35.1432 -31.2317 -31.2317 -31.2213 -31.2213 -31.1835 -31.1835 -31.1188 -31.1188 -31.1101 -31.1101 -31.1061 -31.1061 -30.6911 -30.6911 -30.6854 -30.6854 -30.6818 -30.6818 -30.6720 -30.6720 -30.6691 -30.6691 -30.6617 -30.6617 7.8414 7.8414 8.5743 8.5743 8.8343 8.8343 11.5817 11.5817 11.7898 11.7898 11.9137 11.9137 12.8653 12.8653 12.9597 12.9597 13.0955 13.0955 13.4543 13.4543 13.5330 13.5330 13.5642 13.5642 13.6267 13.6267 14.0552 14.0552 14.1734 14.1734 14.2150 14.2150 14.4783 14.4783 14.5562 14.5562 14.6141 14.6141 14.9886 14.9886 15.0934 15.0934 15.2270 15.2270 15.3731 15.3731 15.5378 15.5378 15.6420 15.6420 15.7681 15.7681 15.8026 15.8026 15.8546 15.8546 16.0805 16.0805 16.1958 16.1958 16.5861 16.5861 16.7160 16.7160 16.8596 16.8596 16.9327 16.9327 17.0833 17.0833 17.8239 17.8239 19.2212 19.2212 20.2081 20.2081 20.8703 20.8703 21.2356 21.2356 22.6187 22.6187 22.8731 22.8731 23.4596 23.4596 23.9327 23.9327 24.3287 24.3287 25.5378 25.5378 25.7458 25.7458 26.0954 26.0954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2703 ( 6451 PWs) bands (ev): -66.7895 -66.7895 -66.7845 -66.7845 -66.7844 -66.7844 -66.3182 -66.3182 -66.3181 -66.3181 -66.3178 -66.3178 -35.6299 -35.6298 -35.6287 -35.6287 -35.6126 -35.6125 -35.1498 -35.1497 -35.1480 -35.1479 -35.1447 -35.1446 -31.2319 -31.2316 -31.2209 -31.2202 -31.1854 -31.1823 -31.1223 -31.1169 -31.1133 -31.1122 -31.1090 -31.1067 -30.6945 -30.6929 -30.6887 -30.6868 -30.6840 -30.6834 -30.6726 -30.6723 -30.6703 -30.6684 -30.6621 -30.6608 8.0393 8.0394 8.7245 8.7252 8.9713 8.9719 11.7305 11.7372 11.9285 11.9295 12.0416 12.0427 12.8408 12.8908 13.0072 13.0086 13.1141 13.1323 13.3965 13.4078 13.4711 13.4916 13.5564 13.5743 13.6398 13.6403 13.9083 13.9084 13.9508 13.9622 14.0986 14.1364 14.2872 14.3206 14.4008 14.4037 14.5015 14.5325 14.9013 14.9103 15.0462 15.1127 15.2433 15.2649 15.4615 15.5103 15.5526 15.6255 15.6660 15.6738 15.7477 15.7668 15.8322 15.8800 15.9364 15.9403 16.0372 16.0706 16.1612 16.1881 16.3789 16.4232 16.6350 16.6483 16.6839 16.6893 17.3266 17.3560 17.4313 17.4524 18.3797 18.3960 19.6811 19.6879 20.0032 20.0169 20.6033 20.6089 21.1455 21.1606 21.3571 21.3573 21.6214 21.6404 23.6775 23.7002 24.1538 24.1604 24.5043 24.5131 25.1115 25.1763 25.5176 25.5890 26.6565 26.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6037 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5405 ( 6467 PWs) bands (ev): -66.7891 -66.7891 -66.7841 -66.7841 -66.7840 -66.7840 -66.3181 -66.3181 -66.3179 -66.3179 -66.3176 -66.3176 -35.6305 -35.6304 -35.6294 -35.6294 -35.6135 -35.6134 -35.1521 -35.1519 -35.1505 -35.1504 -35.1480 -35.1478 -31.2314 -31.2311 -31.2196 -31.2194 -31.1865 -31.1825 -31.1254 -31.1187 -31.1185 -31.1180 -31.1127 -31.1109 -30.6992 -30.6988 -30.6940 -30.6906 -30.6900 -30.6895 -30.6738 -30.6730 -30.6701 -30.6676 -30.6621 -30.6607 8.5497 8.5503 9.1124 9.1125 9.3030 9.3034 11.7597 11.7740 12.1558 12.1661 12.2954 12.3061 12.8033 12.8405 13.0791 13.1042 13.1511 13.1626 13.3118 13.3617 13.3673 13.3984 13.5792 13.6012 13.6695 13.6717 13.8512 13.8594 13.9295 13.9407 14.0205 14.0536 14.1051 14.1502 14.2527 14.2726 14.4416 14.4596 14.5860 14.6424 14.7566 14.7653 15.1879 15.2199 15.2246 15.3631 15.5957 15.6290 15.7971 15.8071 15.8854 15.9377 15.9825 16.0052 16.0695 16.0967 16.1484 16.1671 16.2494 16.2804 16.4208 16.4219 16.6167 16.6233 16.7788 16.7842 17.5526 17.5621 17.8069 17.8070 18.1185 18.1336 19.7050 19.7258 19.8172 19.8323 20.1665 20.1674 20.7706 20.7806 21.2870 21.3039 21.7561 21.7692 23.0052 23.0278 23.5970 23.6158 24.0159 24.0505 24.5461 24.6557 24.7854 24.8309 25.4438 25.4523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.8108 ( 6473 PWs) bands (ev): -66.7887 -66.7887 -66.7838 -66.7838 -66.7838 -66.7838 -66.3180 -66.3180 -66.3177 -66.3177 -66.3174 -66.3174 -35.6310 -35.6310 -35.6300 -35.6300 -35.6142 -35.6141 -35.1538 -35.1537 -35.1525 -35.1525 -35.1506 -35.1505 -31.2305 -31.2302 -31.2193 -31.2192 -31.1858 -31.1839 -31.1261 -31.1239 -31.1221 -31.1213 -31.1154 -31.1149 -30.7022 -30.7011 -30.6983 -30.6966 -30.6958 -30.6941 -30.6746 -30.6740 -30.6682 -30.6669 -30.6623 -30.6616 9.0573 9.0581 9.5294 9.5302 9.5990 9.5991 11.4734 11.4770 12.0854 12.0873 12.1952 12.2022 12.9610 12.9649 13.1580 13.1661 13.2243 13.2480 13.2881 13.3180 13.3709 13.3842 13.5403 13.5424 13.7118 13.7224 13.8174 13.8328 14.0843 14.0983 14.1372 14.1445 14.3701 14.4058 14.4319 14.4545 14.5230 14.5502 14.6200 14.6249 14.7892 14.7904 14.9644 14.9665 15.0161 15.1166 15.5889 15.5994 15.8727 15.9001 15.9628 15.9683 16.0410 16.0617 16.1164 16.1215 16.1401 16.1970 16.2605 16.2853 16.5954 16.6085 16.6720 16.7172 16.9109 16.9153 17.0091 17.0680 17.2508 17.2779 17.3619 17.3694 19.7386 19.7561 19.8491 19.8517 20.7336 20.7695 20.8568 20.8576 21.2384 21.2554 22.1059 22.1098 22.3594 22.3809 23.3930 23.3955 23.7213 23.7307 24.3821 24.3934 24.7764 24.7775 25.1634 25.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.3854 ev ! total energy = -1591.60099327 Ry Harris-Foulkes estimate = -1591.60099327 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -608.13805898 Ry hartree contribution = 377.79787177 Ry xc contribution = -204.30326368 Ry ewald contribution = -1156.95727199 Ry smearing contrib. (-TS) = -0.00027038 Ry convergence has been achieved in 9 iterations Writing output data file SiPd2.save init_run : 10.46s CPU 5.85s WALL ( 1 calls) electrons : 236.62s CPU 167.63s WALL ( 1 calls) Called by init_run: wfcinit : 8.63s CPU 4.79s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 184.57s CPU 138.25s WALL ( 10 calls) sum_band : 46.15s CPU 24.17s WALL ( 10 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 10 calls) v_h : 0.11s CPU 0.06s WALL ( 10 calls) v_xc : 0.39s CPU 0.20s WALL ( 10 calls) newd : 5.30s CPU 2.76s WALL ( 10 calls) mix_rho : 0.25s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.12s WALL ( 336 calls) cegterg : 181.48s CPU 136.63s WALL ( 160 calls) Called by sum_band: sum_band:bec : 5.74s CPU 2.90s WALL ( 160 calls) addusdens : 1.35s CPU 0.89s WALL ( 10 calls) Called by *egterg: h_psi : 129.52s CPU 86.93s WALL ( 669 calls) s_psi : 6.96s CPU 5.06s WALL ( 669 calls) g_psi : 0.04s CPU 0.04s WALL ( 493 calls) cdiaghg : 41.23s CPU 39.34s WALL ( 637 calls) cegterg:over : 4.03s CPU 4.01s WALL ( 493 calls) cegterg:upda : 2.77s CPU 2.14s WALL ( 493 calls) cegterg:last : 0.87s CPU 0.87s WALL ( 160 calls) cdiaghg:chol : 1.40s CPU 1.40s WALL ( 637 calls) cdiaghg:inve : 1.17s CPU 1.14s WALL ( 637 calls) cdiaghg:para : 2.79s CPU 2.73s WALL ( 1274 calls) Called by h_psi: h_psi:vloc : 116.08s CPU 77.48s WALL ( 669 calls) h_psi:vnl : 13.32s CPU 9.38s WALL ( 669 calls) add_vuspsi : 7.61s CPU 5.30s WALL ( 669 calls) General routines calbec : 9.14s CPU 5.82s WALL ( 829 calls) fft : 1.15s CPU 0.64s WALL ( 304 calls) ffts : 0.15s CPU 0.07s WALL ( 80 calls) fftw : 146.35s CPU 92.67s WALL ( 291240 calls) interpolate : 0.35s CPU 0.19s WALL ( 80 calls) Parallel routines fft_scatter : 110.50s CPU 72.32s WALL ( 291624 calls) PWSCF : 4m14.63s CPU 3m17.37s WALL This run was terminated on: 17:16:33 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=