Program PWSCF v.5.1.1 starts on 5Nov2015 at 7:41:25 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 60 35 10 1403 632 102 Max 62 36 11 1405 646 105 Sum 2905 1723 511 67403 30669 4953 bravais-lattice index = 14 lattice parameter (alat) = 11.3667 a.u. unit-cell volume = 681.2773 (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 = 48.0000 Ry charge density cutoff = 325.0000 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)= 11.366702 celldm(2)= 1.000000 celldm(3)= 0.535661 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 0.535661 ) 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 1.866853 ) PseudoPot. # 1 for Nb read from file: /home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Fe 8.00 55.84500 Fe( 1.00) B 3.00 10.81100 B( 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 0.2333566), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4667132), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.7000698), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.9334264), wk = 0.0050000 k( 6) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2309401 0.2333566), wk = 0.0600000 k( 8) = ( 0.0000000 0.2309401 0.4667132), wk = 0.0600000 k( 9) = ( 0.0000000 0.2309401 0.7000698), wk = 0.0600000 k( 10) = ( 0.0000000 0.2309401 -0.9334264), wk = 0.0300000 k( 11) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4618802 0.2333566), wk = 0.0600000 k( 13) = ( 0.0000000 0.4618802 0.4667132), wk = 0.0600000 k( 14) = ( 0.0000000 0.4618802 0.7000698), wk = 0.0600000 k( 15) = ( 0.0000000 0.4618802 -0.9334264), wk = 0.0300000 k( 16) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.3464102 0.2333566), wk = 0.0600000 k( 18) = ( 0.2000000 0.3464102 0.4667132), wk = 0.0600000 k( 19) = ( 0.2000000 0.3464102 0.7000698), wk = 0.0600000 k( 20) = ( 0.2000000 0.3464102 -0.9334264), wk = 0.0300000 k( 21) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.5773503 0.2333566), wk = 0.0600000 k( 23) = ( 0.2000000 0.5773503 0.4667132), wk = 0.0600000 k( 24) = ( 0.2000000 0.5773503 0.7000698), wk = 0.0600000 k( 25) = ( 0.2000000 0.5773503 -0.9334264), 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: 67403 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 30669 G-vectors FFT dimensions: ( 54, 54, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 158, 86) NL pseudopotentials 0.30 Mb ( 79, 246) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1404) G-vector shells 0.01 Mb ( 694) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 158, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.65 Mb ( 246, 2, 86) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 71.99357, renormalised to 72.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 47.3 secs per-process dynamical memory: 54.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 2.5 total cpu time spent up to now is 74.5 secs total energy = -555.85305519 Ry Harris-Foulkes estimate = -556.01518237 Ry estimated scf accuracy < 0.41052955 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-04, avg # of iterations = 3.9 total cpu time spent up to now is 93.4 secs total energy = -555.79436235 Ry Harris-Foulkes estimate = -556.08915601 Ry estimated scf accuracy < 2.03060242 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-04, avg # of iterations = 3.3 total cpu time spent up to now is 110.1 secs total energy = -555.93377149 Ry Harris-Foulkes estimate = -555.94940347 Ry estimated scf accuracy < 0.06890755 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.57E-05, avg # of iterations = 1.9 total cpu time spent up to now is 122.1 secs total energy = -555.93755230 Ry Harris-Foulkes estimate = -555.93933576 Ry estimated scf accuracy < 0.00927455 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 4.0 total cpu time spent up to now is 138.3 secs total energy = -555.93852779 Ry Harris-Foulkes estimate = -555.93869314 Ry estimated scf accuracy < 0.00155555 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 5.4 total cpu time spent up to now is 156.4 secs total energy = -555.93871003 Ry Harris-Foulkes estimate = -555.93870544 Ry estimated scf accuracy < 0.00017048 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-07, avg # of iterations = 3.4 total cpu time spent up to now is 171.0 secs total energy = -555.93872951 Ry Harris-Foulkes estimate = -555.93873241 Ry estimated scf accuracy < 0.00001298 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 4.5 total cpu time spent up to now is 189.6 secs total energy = -555.93873319 Ry Harris-Foulkes estimate = -555.93873324 Ry estimated scf accuracy < 0.00000159 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 2.8 total cpu time spent up to now is 203.6 secs total energy = -555.93873339 Ry Harris-Foulkes estimate = -555.93873350 Ry estimated scf accuracy < 0.00000049 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.84E-10, avg # of iterations = 2.5 total cpu time spent up to now is 217.1 secs total energy = -555.93873350 Ry Harris-Foulkes estimate = -555.93873349 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 2.3 total cpu time spent up to now is 229.4 secs total energy = -555.93873351 Ry Harris-Foulkes estimate = -555.93873350 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 3.9 total cpu time spent up to now is 248.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3841 PWs) bands (ev): -37.9230 -37.9230 -37.8591 -37.8591 -37.8576 -37.8576 -15.7211 -15.7211 -15.7062 -15.7062 -15.5319 -15.5319 -13.8787 -13.8787 -13.8712 -13.8712 -13.5712 -13.5712 -13.2834 -13.2834 -13.2441 -13.2441 -13.2283 -13.2283 6.6034 6.6034 8.6351 8.6351 10.1146 10.1146 11.3333 11.3333 11.3434 11.3434 12.4906 12.4906 12.5120 12.5120 12.5849 12.5849 12.6961 12.6961 12.8132 12.8132 12.8342 12.8342 13.0346 13.0346 14.1232 14.1232 14.1680 14.1680 14.2541 14.2541 14.2824 14.2824 14.9820 14.9820 15.1975 15.1975 15.2295 15.2295 15.3573 15.3573 15.3926 15.3926 15.5720 15.5720 16.7233 16.7233 16.7902 16.7902 16.9764 16.9764 17.3022 17.3022 17.5359 17.5359 17.8850 17.8850 17.9233 17.9233 18.6441 18.6441 18.7428 18.7428 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 0.3079 0.3079 0.0032 0.0032 0.0000 0.0000 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 0.2334 ( 3829 PWs) bands (ev): -37.9189 -37.9189 -37.8552 -37.8552 -37.8537 -37.8537 -15.7258 -15.7238 -15.7103 -15.7103 -15.5399 -15.5399 -13.8722 -13.8722 -13.8672 -13.8672 -13.5739 -13.5735 -13.3229 -13.3229 -13.2775 -13.2752 -13.2664 -13.2664 6.8487 6.8487 8.7340 8.7340 9.9564 9.9564 11.4258 11.4321 11.4386 11.4386 12.2289 12.2289 12.3671 12.3913 12.4069 12.4069 12.6540 12.6540 12.8602 12.8602 12.8798 12.9047 12.9278 12.9278 14.1033 14.1316 14.1446 14.1446 14.4266 14.4307 14.4307 14.4616 15.2424 15.2430 15.2430 15.2567 15.2828 15.2828 15.3518 15.3545 15.3859 15.3859 15.7649 15.7649 16.6012 16.6012 16.7065 16.7127 16.7488 16.7488 17.2879 17.2879 17.7406 17.7431 17.7431 17.8232 17.8271 17.8271 18.5989 18.6037 18.6037 18.6455 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 0.9997 0.9997 0.6052 0.4937 0.0640 0.0640 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 0.4667 ( 3829 PWs) bands (ev): -37.9093 -37.9093 -37.8460 -37.8460 -37.8445 -37.8445 -15.7366 -15.7337 -15.7216 -15.7216 -15.5609 -15.5609 -13.8601 -13.8601 -13.8558 -13.8558 -13.5890 -13.5878 -13.4149 -13.4149 -13.3526 -13.3526 -13.3438 -13.3412 7.5262 7.5262 9.0155 9.0155 9.5724 9.5724 11.5187 11.5187 11.6336 11.6361 11.6463 11.6463 12.0164 12.0234 12.0345 12.0345 12.3412 12.3412 12.6744 12.6744 13.0549 13.0868 13.0957 13.0957 14.1406 14.1676 14.1869 14.1869 14.6843 14.6900 14.6900 14.7436 15.3167 15.3415 15.3491 15.3491 15.6297 15.6297 15.6581 15.6979 15.6979 15.7091 15.9995 15.9995 16.0789 16.0789 16.6888 16.7019 16.7035 16.7035 17.2916 17.2916 17.7728 17.8370 17.8370 17.8441 18.2828 18.2828 18.3681 18.3843 18.3946 18.3946 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 0.8490 0.6824 0.6565 0.6565 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 0.7001 ( 3824 PWs) bands (ev): -37.8993 -37.8993 -37.8368 -37.8368 -37.8353 -37.8353 -15.7484 -15.7463 -15.7348 -15.7348 -15.5846 -15.5846 -13.8558 -13.8558 -13.8407 -13.8407 -13.6213 -13.6199 -13.5022 -13.5022 -13.4298 -13.4298 -13.3876 -13.3863 8.4446 8.4446 9.1996 9.1996 9.4576 9.4576 10.7970 10.7970 11.5636 11.5636 11.5845 11.6006 11.6135 11.6135 11.9053 11.9071 11.9071 11.9179 12.5934 12.5934 13.0975 13.1186 13.1353 13.1353 14.1705 14.1851 14.2199 14.2199 14.7741 14.7741 14.7919 14.8305 15.3759 15.3928 15.3966 15.3966 15.4248 15.4248 16.0552 16.0552 16.1266 16.1445 16.1445 16.1669 16.4713 16.4713 17.1380 17.1562 17.1562 17.1754 17.3360 17.3360 17.8441 17.8827 17.8903 17.8903 18.0645 18.0645 18.6285 18.6771 18.6998 18.6998 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9334 ( 3866 PWs) bands (ev): -37.8956 -37.8956 -37.8333 -37.8333 -37.8319 -37.8319 -15.7530 -15.7530 -15.7409 -15.7409 -15.5952 -15.5952 -13.8556 -13.8556 -13.8346 -13.8346 -13.6395 -13.6395 -13.5370 -13.5370 -13.4587 -13.4587 -13.3986 -13.3986 9.0053 9.0053 9.0507 9.0507 10.0929 10.0929 10.1387 10.1387 10.9412 10.9412 11.4630 11.4630 11.4734 11.4734 11.9824 11.9824 11.9864 11.9864 12.5789 12.5789 13.0902 13.0902 13.1175 13.1175 14.1860 14.1860 14.2317 14.2317 14.7654 14.7654 14.8071 14.8071 15.3326 15.3326 15.4104 15.4104 15.4360 15.4360 16.0552 16.0552 16.3240 16.3240 16.3485 16.3485 17.0011 17.0011 17.0870 17.0870 17.0882 17.0882 17.3669 17.3669 17.3997 17.3997 18.5766 18.5766 18.6059 18.6059 18.8103 18.8103 18.8587 18.8587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3838 PWs) bands (ev): -37.9158 -37.9157 -37.8635 -37.8624 -37.8615 -37.8604 -15.7174 -15.7132 -15.6972 -15.6923 -15.5517 -15.5511 -13.8762 -13.8740 -13.8426 -13.8397 -13.6036 -13.6024 -13.2810 -13.2797 -13.2517 -13.2437 -13.2330 -13.2268 6.8240 6.8244 8.5727 8.5751 9.7202 9.7240 11.2984 11.3028 11.6277 11.6378 11.8694 11.8719 11.9668 11.9670 12.7759 12.7764 12.7980 12.7981 13.2002 13.2011 13.2916 13.2999 13.6058 13.6217 14.0926 14.1247 14.1380 14.1500 14.2592 14.2709 14.2920 14.3134 14.6232 14.6421 15.0987 15.1032 15.2035 15.2186 15.3109 15.3203 15.4124 15.4289 15.9133 15.9215 16.3970 16.4062 16.5183 16.5275 16.6871 16.6875 17.1394 17.1437 17.3881 17.4016 17.8535 17.8683 18.0355 18.0503 18.6022 18.6078 18.7271 18.7312 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 0.8645 0.8611 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 0.2334 ( 3829 PWs) bands (ev): -37.9119 -37.9118 -37.8595 -37.8585 -37.8575 -37.8565 -15.7215 -15.7172 -15.7014 -15.6967 -15.5593 -15.5586 -13.8709 -13.8683 -13.8386 -13.8353 -13.6048 -13.6032 -13.3202 -13.3188 -13.2874 -13.2775 -13.2705 -13.2624 7.0583 7.0588 8.6817 8.6838 9.6752 9.6790 11.3672 11.3731 11.6656 11.6763 11.9391 11.9447 12.0687 12.0701 12.3893 12.3909 12.7781 12.7816 12.8297 12.8333 13.1868 13.2014 13.3105 13.3339 14.0260 14.0393 14.1990 14.2187 14.5224 14.5271 14.5842 14.5880 14.7332 14.7475 15.1047 15.1150 15.1828 15.2013 15.4526 15.4617 15.5448 15.5501 16.0157 16.0308 16.4311 16.4414 16.4978 16.5282 16.5660 16.5786 17.0699 17.1001 17.5052 17.5438 17.8432 17.8649 18.1447 18.1563 18.1876 18.2068 18.7418 18.7743 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 0.9999 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 0.4667 ( 3839 PWs) bands (ev): -37.9023 -37.9023 -37.8504 -37.8493 -37.8484 -37.8473 -15.7323 -15.7281 -15.7127 -15.7086 -15.5791 -15.5785 -13.8595 -13.8556 -13.8305 -13.8255 -13.6145 -13.6118 -13.4114 -13.4101 -13.3682 -13.3578 -13.3466 -13.3382 7.6999 7.7004 8.9848 8.9865 9.4954 9.4980 11.3756 11.3815 11.7341 11.7470 11.8395 11.8586 11.9312 11.9391 12.0848 12.0867 12.4468 12.4527 12.5312 12.5392 12.9254 12.9449 13.0571 13.0741 14.0352 14.0456 14.3738 14.3892 14.6611 14.6729 14.7087 14.7167 14.7846 14.7899 15.1593 15.1756 15.2970 15.3139 15.7783 15.8114 16.0196 16.0254 16.1410 16.1621 16.3226 16.3581 16.6205 16.6403 16.7136 16.7380 17.1250 17.1640 17.7028 17.7733 18.0052 18.0395 18.1101 18.1555 18.3579 18.3692 18.6838 18.7232 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 0.9988 0.9950 0.4761 0.1312 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 0.7001 ( 3837 PWs) bands (ev): -37.8925 -37.8924 -37.8412 -37.8402 -37.8392 -37.8381 -15.7447 -15.7413 -15.7260 -15.7224 -15.6013 -15.6008 -13.8518 -13.8464 -13.8246 -13.8173 -13.6386 -13.6348 -13.4973 -13.4964 -13.4405 -13.4338 -13.3984 -13.3941 8.5444 8.5446 9.2483 9.2489 9.4455 9.4467 10.8840 10.8845 11.4770 11.4845 11.6446 11.6512 11.7383 11.7439 11.8348 11.8418 12.1418 12.1479 12.4345 12.4471 12.9676 12.9965 13.0715 13.0809 14.0578 14.0680 14.4451 14.4644 14.5591 14.5762 14.6217 14.6428 14.6773 14.7036 15.2257 15.2320 15.6478 15.6705 16.0224 16.0470 16.1263 16.1543 16.2825 16.3277 16.6443 16.6475 16.8765 16.8916 17.4012 17.4308 17.4864 17.5282 17.8873 17.8988 18.0773 18.0991 18.1227 18.1764 18.5520 18.5790 18.7506 18.8078 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 0.9933 0.9916 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.9334 ( 3832 PWs) bands (ev): -37.8884 -37.8883 -37.8373 -37.8362 -37.8354 -37.8343 -15.7502 -15.7474 -15.7321 -15.7288 -15.6113 -15.6108 -13.8504 -13.8445 -13.8225 -13.8143 -13.6536 -13.6496 -13.5312 -13.5304 -13.4676 -13.4621 -13.4132 -13.4102 9.0175 9.0177 9.1360 9.1361 9.9770 9.9771 10.3846 10.3846 10.9834 10.9857 11.5108 11.5110 11.5806 11.5808 11.8577 11.8620 12.1756 12.1815 12.4475 12.4523 12.9899 12.9959 13.0975 13.1044 14.0745 14.0844 14.4589 14.4839 14.5144 14.5292 14.5342 14.5628 14.6155 14.6170 15.2578 15.2599 15.8481 15.8567 16.0838 16.0902 16.4782 16.4844 16.5028 16.5715 16.6172 16.6570 16.6580 16.6808 17.5515 17.5603 17.5718 17.6092 17.7100 17.7830 18.5280 18.5564 18.5768 18.5912 18.6209 18.6559 18.8656 18.9567 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 0.9991 0.9832 0.9818 0.9100 0.0000 0.0000 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 ( 3810 PWs) bands (ev): -37.8978 -37.8975 -37.8771 -37.8765 -37.8648 -37.8643 -15.7065 -15.7015 -15.6640 -15.6547 -15.6040 -15.5997 -13.8558 -13.8530 -13.7845 -13.7773 -13.6862 -13.6812 -13.2786 -13.2753 -13.2601 -13.2500 -13.2295 -13.2234 7.3761 7.3786 8.2696 8.2777 9.1701 9.1780 11.1498 11.1548 11.3911 11.3986 11.7471 11.7498 12.3286 12.3290 13.0737 13.0740 13.0860 13.0904 13.3444 13.3500 13.5378 13.5379 13.7246 13.7257 13.7783 13.7804 14.0038 14.0096 14.3703 14.3710 14.5040 14.5111 14.9819 14.9841 15.0873 15.1005 15.1165 15.1284 15.4445 15.4468 15.4760 15.4878 15.7596 15.7608 15.7774 15.7784 16.1632 16.1807 16.5618 16.6087 16.8519 16.8555 17.0480 17.0732 17.6119 17.6202 17.8188 17.8253 18.5856 18.5859 19.1783 19.1789 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 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 k = 0.0000 0.4619 0.2334 ( 3834 PWs) bands (ev): -37.8942 -37.8939 -37.8734 -37.8728 -37.8611 -37.8606 -15.7107 -15.7058 -15.6688 -15.6599 -15.6103 -15.6062 -13.8514 -13.8476 -13.7817 -13.7732 -13.6859 -13.6798 -13.3175 -13.3139 -13.2985 -13.2881 -13.2636 -13.2576 7.5677 7.5701 8.4321 8.4408 9.2240 9.2370 11.2405 11.2498 11.5039 11.5108 11.8014 11.8140 12.3183 12.3235 12.6614 12.6651 12.7985 12.8046 13.1292 13.1374 13.3511 13.3566 13.4968 13.5094 13.8506 13.8565 14.0102 14.0152 14.3361 14.3423 14.6793 14.6983 14.8590 14.8697 15.0816 15.1000 15.1524 15.1700 15.5294 15.5326 15.6354 15.6430 15.9428 15.9508 16.0976 16.1239 16.2084 16.2212 16.6157 16.6452 16.7837 16.7962 17.1518 17.1727 17.5167 17.5311 17.9688 18.0004 18.6618 18.6701 18.7363 18.7602 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 0.9992 0.9928 0.0052 0.0021 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 0.4667 ( 3821 PWs) bands (ev): -37.8846 -37.8844 -37.8640 -37.8633 -37.8516 -37.8512 -15.7219 -15.7176 -15.6817 -15.6738 -15.6268 -15.6231 -13.8417 -13.8361 -13.7778 -13.7651 -13.6892 -13.6798 -13.4071 -13.4030 -13.3864 -13.3753 -13.3377 -13.3322 8.0764 8.0780 8.8620 8.8718 9.3152 9.3287 11.3361 11.3502 11.5477 11.5674 11.9048 11.9319 12.0754 12.0833 12.2138 12.2184 12.4247 12.4318 12.5323 12.5580 13.1855 13.1918 13.3416 13.3556 13.7461 13.7514 13.9398 13.9524 14.2905 14.3012 14.4888 14.5035 14.6882 14.6995 15.1367 15.1541 15.2427 15.2578 15.9085 15.9271 16.0035 16.0201 16.2244 16.2423 16.4662 16.5000 16.6573 16.6771 16.7315 16.7522 17.1056 17.1261 17.3570 17.3879 17.5120 17.5218 18.0626 18.0973 18.6907 18.7183 18.8686 18.8915 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 0.9828 0.9303 0.1958 0.0504 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 0.7001 ( 3827 PWs) bands (ev): -37.8749 -37.8747 -37.8547 -37.8540 -37.8426 -37.8422 -15.7351 -15.7314 -15.6967 -15.6898 -15.6456 -15.6423 -13.8355 -13.8277 -13.7805 -13.7612 -13.7007 -13.6862 -13.4897 -13.4857 -13.4650 -13.4537 -13.3976 -13.3931 8.7064 8.7066 9.3353 9.3392 9.4092 9.4159 11.0584 11.0669 11.4526 11.4613 11.4729 11.4777 11.7886 11.7978 11.8645 11.8725 12.4184 12.4248 12.7500 12.7823 12.9084 12.9163 13.1764 13.1881 13.7218 13.7287 13.9200 13.9310 14.0925 14.0986 14.3106 14.3226 14.4320 14.4494 15.2217 15.2358 15.7843 15.7905 15.9862 16.0041 16.1824 16.2002 16.4180 16.4570 16.6725 16.7169 16.8109 16.8121 17.3764 17.4022 17.5666 17.5709 17.7066 17.7294 18.0901 18.1024 18.2307 18.2394 18.5319 18.5516 19.0037 19.0147 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 0.9493 0.4163 0.0007 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 0.0000 0.0000 k = 0.0000 0.4619-0.9334 ( 3826 PWs) bands (ev): -37.8710 -37.8708 -37.8509 -37.8502 -37.8387 -37.8382 -15.7411 -15.7377 -15.7036 -15.6971 -15.6541 -15.6510 -13.8348 -13.8258 -13.7844 -13.7615 -13.7086 -13.6914 -13.5216 -13.5179 -13.4935 -13.4826 -13.4175 -13.4135 9.0357 9.0358 9.3334 9.3337 9.7481 9.7483 10.8088 10.8091 11.1454 11.1566 11.3807 11.3922 11.6443 11.6446 11.7303 11.7309 12.5902 12.5947 12.8361 12.8461 12.8832 12.8907 13.0439 13.0536 13.7490 13.7526 13.9046 13.9139 14.0625 14.0712 14.1745 14.1882 14.2980 14.3165 15.2462 15.2593 16.0568 16.0662 16.2473 16.2777 16.3367 16.3619 16.4187 16.4225 16.6574 16.6622 16.8546 16.8641 17.4449 17.4657 17.8325 17.8413 17.8467 17.8516 18.2331 18.2444 18.5337 18.5530 18.6773 18.6778 18.7209 18.7252 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 0.9826 0.9754 0.0000 0.0000 0.0000 0.0000 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 ( 3831 PWs) bands (ev): -37.9032 -37.9032 -37.8692 -37.8692 -37.8672 -37.8672 -15.6997 -15.6997 -15.6784 -15.6784 -15.5865 -15.5865 -13.8518 -13.8518 -13.8079 -13.8079 -13.6595 -13.6595 -13.2789 -13.2789 -13.2531 -13.2531 -13.2261 -13.2261 7.2157 7.2157 8.4452 8.4452 9.1947 9.1947 11.1230 11.1230 11.3865 11.3865 11.9988 11.9988 12.1989 12.1989 12.9944 12.9944 13.1000 13.1000 13.4377 13.4377 13.5144 13.5144 13.5459 13.5459 13.9583 13.9583 14.0378 14.0378 14.2001 14.2001 14.2559 14.2559 14.7924 14.7924 15.2274 15.2274 15.2495 15.2495 15.3183 15.3183 15.3429 15.3429 16.0740 16.0740 16.1452 16.1452 16.3866 16.3866 16.4898 16.4898 16.7710 16.7710 16.8572 16.8572 17.6467 17.6467 18.0436 18.0436 18.3548 18.3548 19.1648 19.1648 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 0.0132 0.0132 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 0.2334 ( 3828 PWs) bands (ev): -37.8994 -37.8994 -37.8653 -37.8652 -37.8632 -37.8632 -15.7048 -15.7033 -15.6833 -15.6824 -15.5933 -15.5930 -13.8468 -13.8462 -13.8046 -13.8044 -13.6597 -13.6585 -13.3184 -13.3175 -13.2911 -13.2904 -13.2610 -13.2600 7.4232 7.4242 8.5769 8.5772 9.2537 9.2562 11.2053 11.2113 11.4978 11.4979 12.0931 12.0963 12.1272 12.1310 12.6099 12.6119 12.8404 12.8438 13.1008 13.1084 13.2265 13.2298 13.6212 13.6376 13.8814 13.8887 14.0952 14.1161 14.1384 14.1425 14.5382 14.5523 14.8422 14.8651 15.0779 15.0796 15.2393 15.2451 15.5409 15.5434 15.6047 15.6065 16.1027 16.1236 16.1364 16.1508 16.3901 16.4048 16.4974 16.5007 16.8630 16.8783 17.1077 17.1116 17.5597 17.5629 18.2430 18.2595 18.3115 18.3468 18.5853 18.6066 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 = 0.2000 0.3464 0.4667 ( 3825 PWs) bands (ev): -37.8899 -37.8899 -37.8558 -37.8558 -37.8540 -37.8540 -15.7169 -15.7148 -15.6958 -15.6945 -15.6111 -15.6107 -13.8353 -13.8346 -13.7985 -13.7985 -13.6634 -13.6612 -13.4085 -13.4077 -13.3772 -13.3763 -13.3355 -13.3344 7.9797 7.9810 8.9325 8.9332 9.3348 9.3380 11.3091 11.3189 11.6053 11.6198 11.8767 11.8988 11.9563 11.9659 12.1891 12.2001 12.5826 12.5847 12.6461 12.6524 13.0621 13.0782 13.1519 13.1611 13.9371 13.9388 14.1979 14.1981 14.2235 14.2419 14.4989 14.5221 14.5863 14.5939 15.0513 15.0675 15.4408 15.4444 15.7796 15.7888 15.8859 15.9008 16.4301 16.4539 16.4997 16.5099 16.6828 16.6961 16.7180 16.7229 17.0215 17.0288 17.3939 17.3950 17.7120 17.7169 17.9110 17.9461 18.6808 18.6959 18.7502 18.7627 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 0.8973 0.7666 0.3970 0.3147 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 0.7001 ( 3825 PWs) bands (ev): -37.8802 -37.8802 -37.8466 -37.8466 -37.8448 -37.8448 -15.7305 -15.7289 -15.7100 -15.7090 -15.6310 -15.6307 -13.8266 -13.8264 -13.7974 -13.7966 -13.6755 -13.6737 -13.4918 -13.4917 -13.4541 -13.4537 -13.3945 -13.3941 8.6732 8.6736 9.3158 9.3176 9.4217 9.4246 11.0300 11.0321 11.4495 11.4518 11.4594 11.4672 11.7588 11.7719 11.8692 11.8767 12.4698 12.4809 12.6964 12.7048 12.8919 12.9243 13.0408 13.0485 13.9346 13.9360 14.1324 14.1453 14.1799 14.1814 14.3097 14.3285 14.4448 14.4642 15.1429 15.1517 15.7751 15.7994 15.9918 15.9939 16.0637 16.0754 16.5382 16.5760 16.6492 16.6571 16.8749 16.8852 17.3819 17.3854 17.5714 17.6065 17.6325 17.6414 18.0524 18.0711 18.1399 18.1578 18.6022 18.6225 18.8636 18.8821 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 0.9904 0.9831 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.9334 ( 3826 PWs) bands (ev): -37.8761 -37.8761 -37.8427 -37.8427 -37.8410 -37.8410 -15.7361 -15.7361 -15.7160 -15.7160 -15.6399 -15.6399 -13.8250 -13.8250 -13.7980 -13.7980 -13.6832 -13.6832 -13.5242 -13.5242 -13.4822 -13.4822 -13.4136 -13.4136 9.0347 9.0347 9.2792 9.2792 9.8033 9.8033 10.7220 10.7220 11.0825 11.0825 11.4618 11.4618 11.6141 11.6141 11.7233 11.7233 12.5115 12.5115 12.7850 12.7850 12.8693 12.8693 13.0205 13.0205 13.9312 13.9312 14.1704 14.1704 14.1896 14.1896 14.2271 14.2271 14.3000 14.3000 15.1777 15.1777 16.0216 16.0216 16.2129 16.2129 16.3326 16.3326 16.4161 16.4161 16.5843 16.5843 16.9157 16.9157 17.4966 17.4966 17.6976 17.6976 17.8232 17.8232 18.4223 18.4223 18.4710 18.4710 18.6308 18.6308 18.6856 18.6856 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 ( 3836 PWs) bands (ev): -37.8866 -37.8866 -37.8825 -37.8825 -37.8706 -37.8706 -15.6857 -15.6857 -15.6449 -15.6449 -15.6358 -15.6358 -13.8274 -13.8274 -13.7698 -13.7698 -13.7235 -13.7235 -13.2804 -13.2804 -13.2537 -13.2537 -13.2227 -13.2227 7.6430 7.6430 8.2450 8.2450 8.8062 8.8062 11.0546 11.0546 11.1389 11.1389 12.1232 12.1232 12.8603 12.8603 13.0932 13.0932 13.2414 13.2414 13.5139 13.5139 13.5533 13.5533 13.5818 13.5818 13.6022 13.6022 13.8278 13.8278 13.9738 13.9738 14.5868 14.5868 14.8521 14.8521 14.9036 14.9036 15.2706 15.2706 15.3598 15.3598 15.6179 15.6179 16.0215 16.0215 16.0790 16.0790 16.2696 16.2696 16.3221 16.3221 16.6190 16.6190 17.1018 17.1018 17.1741 17.1741 17.8099 17.8099 18.1527 18.1527 19.4924 19.4925 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 0.9989 0.9989 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 0.2334 ( 3828 PWs) bands (ev): -37.8827 -37.8827 -37.8786 -37.8786 -37.8666 -37.8666 -15.6906 -15.6901 -15.6502 -15.6501 -15.6421 -15.6406 -13.8234 -13.8216 -13.7659 -13.7642 -13.7246 -13.7233 -13.3200 -13.3193 -13.2921 -13.2918 -13.2564 -13.2562 7.7983 7.7988 8.4260 8.4317 8.9147 8.9238 11.1508 11.1590 11.2411 11.2467 12.1704 12.1755 12.6262 12.6299 12.7072 12.7078 12.8951 12.8990 13.1005 13.1085 13.4265 13.4275 13.6421 13.6457 13.7626 13.7629 14.0661 14.0699 14.1252 14.1333 14.4260 14.4270 14.5565 14.5658 14.9590 14.9593 15.1922 15.1950 15.6021 15.6042 15.8811 15.8963 16.0050 16.0246 16.1986 16.2255 16.2985 16.3245 16.5150 16.5315 16.6131 16.6245 17.0826 17.0867 17.1738 17.1843 18.1082 18.1209 18.3479 18.3602 18.6113 18.6118 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 0.9993 0.9984 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 0.4667 ( 3806 PWs) bands (ev): -37.8730 -37.8730 -37.8691 -37.8691 -37.8572 -37.8572 -15.7034 -15.7024 -15.6643 -15.6642 -15.6573 -15.6550 -13.8137 -13.8107 -13.7569 -13.7533 -13.7308 -13.7280 -13.4100 -13.4096 -13.3800 -13.3800 -13.3295 -13.3294 8.2169 8.2174 8.8862 8.8962 9.1618 9.1745 11.3521 11.3578 11.3639 11.3662 11.9501 11.9710 12.0457 12.0525 12.1006 12.1078 12.6284 12.6339 12.9320 12.9398 13.3722 13.3764 13.4658 13.4722 13.7692 13.7774 13.8959 13.8983 14.0942 14.0997 14.3383 14.3392 14.4123 14.4146 14.6859 14.6958 15.5585 15.6010 15.6786 15.7095 15.9010 15.9160 16.4197 16.4279 16.6679 16.7207 16.7367 16.7391 16.8169 16.8343 16.9163 16.9259 17.2305 17.2437 17.2625 17.2675 18.0268 18.0518 18.6954 18.7132 18.7743 18.7867 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 0.9631 0.3497 0.1432 0.1221 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.7001 ( 3825 PWs) bands (ev): -37.8635 -37.8635 -37.8600 -37.8600 -37.8481 -37.8481 -15.7180 -15.7171 -15.6807 -15.6804 -15.6739 -15.6722 -13.8069 -13.8044 -13.7535 -13.7485 -13.7421 -13.7381 -13.4923 -13.4918 -13.4612 -13.4609 -13.3889 -13.3887 8.7507 8.7507 9.3661 9.3737 9.3919 9.4012 11.1502 11.1604 11.2659 11.2662 11.4077 11.4089 11.8472 11.8656 11.8764 11.8885 12.7047 12.7196 12.7537 12.7585 13.1841 13.1918 13.2691 13.2754 13.5336 13.5354 13.9294 13.9318 14.0314 14.0369 14.1789 14.1873 14.3805 14.3940 14.6858 14.6958 15.8290 15.8786 15.9726 15.9923 16.0277 16.0280 16.5747 16.5762 16.7069 16.7118 17.0212 17.0238 17.1225 17.1505 17.5991 17.6004 17.6474 17.6613 17.9811 17.9843 18.0258 18.0433 18.6719 18.6941 19.0010 19.0028 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 0.5985 0.5102 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.9334 ( 3824 PWs) bands (ev): -37.8595 -37.8595 -37.8561 -37.8561 -37.8443 -37.8443 -15.7242 -15.7242 -15.6880 -15.6880 -15.6807 -15.6807 -13.8050 -13.8050 -13.7557 -13.7557 -13.7423 -13.7423 -13.5231 -13.5231 -13.4919 -13.4919 -13.4088 -13.4088 9.0454 9.0454 9.4403 9.4403 9.6259 9.6259 10.9618 10.9618 11.1537 11.1537 11.1940 11.1940 11.7488 11.7488 11.7922 11.7922 12.7663 12.7663 12.8754 12.8754 12.9105 12.9105 13.2915 13.2915 13.5119 13.5119 13.9855 13.9855 14.0396 14.0396 14.0692 14.0692 14.2808 14.2808 14.7050 14.7050 15.9672 15.9672 16.2514 16.2514 16.2881 16.2881 16.5454 16.5454 16.5949 16.5949 17.0238 17.0238 17.2514 17.2514 17.7400 17.7400 18.0774 18.0774 18.3197 18.3197 18.3880 18.3880 18.4533 18.4533 18.5206 18.5206 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 16.7123 ev ! total energy = -555.93873352 Ry Harris-Foulkes estimate = -555.93873352 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.72324104 Ry hartree contribution = 90.38659916 Ry xc contribution = -158.35836158 Ry ewald contribution = -430.24312088 Ry smearing contrib. (-TS) = -0.00060918 Ry convergence has been achieved in 12 iterations Writing output data file NbFeB.save init_run : 12.03s CPU 21.17s WALL ( 1 calls) electrons : 197.72s CPU 200.96s WALL ( 1 calls) Called by init_run: wfcinit : 6.55s CPU 7.60s WALL ( 1 calls) potinit : 0.52s CPU 1.36s WALL ( 1 calls) Called by electrons: c_bands : 170.18s CPU 171.69s WALL ( 13 calls) sum_band : 22.12s CPU 22.67s WALL ( 13 calls) v_of_rho : 0.33s CPU 0.79s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.32s CPU 0.48s WALL ( 13 calls) newd : 5.19s CPU 5.35s WALL ( 13 calls) mix_rho : 0.37s CPU 1.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.34s WALL ( 675 calls) cegterg : 165.18s CPU 166.46s WALL ( 325 calls) Called by sum_band: sum_band:bec : 3.66s CPU 3.70s WALL ( 325 calls) addusdens : 1.57s CPU 1.60s WALL ( 13 calls) Called by *egterg: h_psi : 76.31s CPU 77.89s WALL ( 1412 calls) s_psi : 12.62s CPU 12.68s WALL ( 1412 calls) g_psi : 0.10s CPU 0.10s WALL ( 1062 calls) cdiaghg : 54.69s CPU 54.52s WALL ( 1362 calls) cegterg:over : 11.29s CPU 11.07s WALL ( 1062 calls) cegterg:upda : 2.06s CPU 2.31s WALL ( 1062 calls) cegterg:last : 1.17s CPU 1.24s WALL ( 325 calls) Called by h_psi: h_psi:vloc : 53.24s CPU 53.92s WALL ( 1412 calls) h_psi:vnl : 22.97s CPU 23.81s WALL ( 1412 calls) add_vuspsi : 9.22s CPU 9.56s WALL ( 1412 calls) General routines calbec : 18.96s CPU 19.43s WALL ( 1737 calls) fft : 0.99s CPU 1.76s WALL ( 397 calls) ffts : 0.06s CPU 0.05s WALL ( 104 calls) fftw : 60.63s CPU 61.05s WALL ( 338812 calls) interpolate : 0.23s CPU 0.23s WALL ( 104 calls) Parallel routines fft_scatter : 36.41s CPU 37.34s WALL ( 339313 calls) PWSCF : 3m40.87s CPU 4m24.34s WALL This run was terminated on: 7:45:48 5Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=