Program PWSCF v.5.4.0 starts on 12Feb2017 at 1:50:35 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 47 14 1871 845 136 Max 82 48 15 1873 860 138 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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: /users/gautes/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: /users/gautes/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: /users/gautes/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 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= 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 0.29 Mb ( 224, 86) NL pseudopotentials 0.42 Mb ( 112, 246) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1872) G-vector shells 0.01 Mb ( 899) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 224, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) 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 7.1 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.1 secs total energy = -555.79819135 Ry Harris-Foulkes estimate = -557.04768828 Ry estimated scf accuracy < 1.63141916 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 4.1 total cpu time spent up to now is 26.0 secs total energy = -554.56393342 Ry Harris-Foulkes estimate = -557.71538818 Ry estimated scf accuracy < 10.57918934 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 3.3 total cpu time spent up to now is 35.7 secs total energy = -555.72647949 Ry Harris-Foulkes estimate = -557.93085885 Ry estimated scf accuracy < 13.88735742 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 3.0 total cpu time spent up to now is 43.7 secs total energy = -556.58762418 Ry Harris-Foulkes estimate = -556.61445908 Ry estimated scf accuracy < 0.16115794 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 3.8 total cpu time spent up to now is 51.9 secs total energy = -556.60837738 Ry Harris-Foulkes estimate = -556.61326103 Ry estimated scf accuracy < 0.01854021 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 4.1 total cpu time spent up to now is 61.3 secs total energy = -556.61118589 Ry Harris-Foulkes estimate = -556.61288487 Ry estimated scf accuracy < 0.00476103 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-06, avg # of iterations = 3.1 total cpu time spent up to now is 69.3 secs total energy = -556.61203086 Ry Harris-Foulkes estimate = -556.61208482 Ry estimated scf accuracy < 0.00021486 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 3.6 total cpu time spent up to now is 77.7 secs total energy = -556.61207953 Ry Harris-Foulkes estimate = -556.61208095 Ry estimated scf accuracy < 0.00000559 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-09, avg # of iterations = 4.6 total cpu time spent up to now is 87.6 secs total energy = -556.61208197 Ry Harris-Foulkes estimate = -556.61208221 Ry estimated scf accuracy < 0.00000104 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 2.2 total cpu time spent up to now is 94.4 secs total energy = -556.61208207 Ry Harris-Foulkes estimate = -556.61208208 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 4.8 total cpu time spent up to now is 105.6 secs total energy = -556.61208210 Ry Harris-Foulkes estimate = -556.61208210 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 1.2 total cpu time spent up to now is 111.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3841 PWs) bands (ev): -38.4122 -38.4122 -38.3641 -38.3641 -38.3640 -38.3640 -15.9712 -15.9712 -15.9660 -15.9660 -15.8267 -15.8267 -13.9812 -13.9812 -13.9653 -13.9653 -13.7994 -13.7994 -13.7449 -13.7449 -13.7056 -13.7056 -13.6409 -13.6409 6.3807 6.3807 8.9700 8.9700 9.7838 9.7838 11.2940 11.2940 11.3337 11.3337 11.7369 11.7369 11.7765 11.7765 12.4029 12.4029 12.4746 12.4746 13.0238 13.0238 13.0955 13.0955 13.2285 13.2285 13.7764 13.7764 13.8045 13.8045 14.3129 14.3129 14.6771 14.6771 14.6975 14.6975 14.9195 14.9195 14.9315 14.9315 15.2623 15.2623 15.3005 15.3005 16.3877 16.3877 16.8208 16.8208 16.8462 16.8462 16.8542 16.8542 17.2207 17.2207 17.4268 17.4268 17.5880 17.5880 17.6238 17.6238 17.9390 17.9390 17.9932 17.9932 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2334 ( 3829 PWs) bands (ev): -38.4079 -38.4079 -38.3602 -38.3602 -38.3601 -38.3601 -15.9799 -15.9799 -15.9746 -15.9732 -15.8411 -15.8411 -13.9815 -13.9815 -13.9617 -13.9617 -13.8312 -13.8283 -13.7742 -13.7742 -13.7384 -13.7384 -13.6416 -13.6405 6.6288 6.6288 9.1008 9.1008 9.6071 9.6071 11.3145 11.3272 11.3699 11.3699 11.9780 11.9804 12.0085 12.0085 12.1900 12.1900 12.5691 12.5691 13.0066 13.0221 13.0904 13.0904 13.3482 13.3482 13.7231 13.7240 13.7287 13.7287 14.2524 14.2524 14.6234 14.6362 14.6362 14.6597 14.8407 14.8772 14.8772 14.9044 15.1678 15.1963 15.1963 15.2318 15.8496 15.8496 16.6030 16.6030 16.8228 16.8228 16.8430 16.8527 16.8692 16.8692 17.7540 17.7540 17.7869 17.8515 17.8515 17.8564 18.1631 18.2207 18.2540 18.2540 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 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): -38.3977 -38.3977 -38.3509 -38.3509 -38.3509 -38.3509 -16.0028 -16.0028 -15.9959 -15.9940 -15.8782 -15.8782 -13.9932 -13.9932 -13.9617 -13.9617 -13.9067 -13.9030 -13.8305 -13.8305 -13.8038 -13.8038 -13.6363 -13.6352 7.3058 7.3058 9.2183 9.2183 9.4738 9.4738 11.1826 11.1908 11.2333 11.2333 11.7573 11.7573 12.4523 12.4523 12.6952 12.7332 12.7583 12.7583 12.7927 12.8279 12.8482 12.8482 13.6129 13.6129 13.8251 13.8251 13.8404 13.8442 14.0045 14.0045 14.5526 14.5821 14.5900 14.5900 14.8762 14.8933 14.8933 14.8954 15.2584 15.2584 15.2755 15.2755 15.2908 15.3201 15.9274 15.9274 16.7602 16.7621 16.7621 16.7868 16.7868 16.8023 17.8272 17.8583 17.8583 17.9178 18.0015 18.0015 18.3146 18.3146 18.3398 18.3801 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 0.0046 0.0040 0.0040 0.0007 0.0007 0.0002 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): -38.3873 -38.3873 -38.3417 -38.3417 -38.3417 -38.3417 -16.0283 -16.0283 -16.0196 -16.0182 -15.9188 -15.9188 -14.0276 -14.0276 -13.9857 -13.9857 -13.9793 -13.9769 -13.8590 -13.8590 -13.8387 -13.8387 -13.6274 -13.6268 8.2034 8.2034 8.8708 8.8708 10.0268 10.0268 10.9666 10.9700 11.0027 11.0027 11.1702 11.1702 11.8181 11.8181 12.4727 12.4739 12.5199 12.5199 13.4036 13.4269 13.4269 13.4271 13.6653 13.6653 13.8547 13.8547 14.2208 14.2208 14.2500 14.2509 14.5143 14.5748 14.5748 14.5755 15.1180 15.1180 15.1411 15.1559 15.3137 15.3137 15.4936 15.4936 15.6623 15.7065 15.7065 15.7235 16.5427 16.5852 16.5852 16.6114 16.6753 16.6753 17.0774 17.0774 17.5845 17.5875 17.5875 17.6303 18.1015 18.1101 18.1326 18.1326 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 0.9994 0.9994 0.9961 0.7015 0.7015 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): -38.3833 -38.3833 -38.3382 -38.3382 -38.3382 -38.3382 -16.0398 -16.0398 -16.0298 -16.0298 -15.9367 -15.9367 -14.0477 -14.0477 -14.0074 -14.0074 -14.0035 -14.0035 -13.8634 -13.8634 -13.8435 -13.8435 -13.6231 -13.6231 8.7350 8.7350 8.7551 8.7551 10.5027 10.5027 10.7561 10.7561 10.8646 10.8646 10.8928 10.8928 11.2311 11.2311 12.3710 12.3710 12.4151 12.4151 13.5118 13.5118 13.5195 13.5195 13.5272 13.5272 13.9525 13.9525 14.5262 14.5262 14.5503 14.5503 14.5778 14.5778 14.5921 14.5921 15.2806 15.2806 15.2831 15.2831 15.3469 15.3469 15.6056 15.6056 16.1992 16.1992 16.1998 16.1998 16.3291 16.3291 16.3651 16.3651 16.5471 16.5471 16.6291 16.6291 17.3786 17.3786 17.4019 17.4019 17.9887 17.9887 18.0259 18.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 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): -38.4080 -38.4080 -38.3680 -38.3680 -38.3643 -38.3643 -15.9695 -15.9660 -15.9577 -15.9538 -15.8389 -15.8385 -13.9805 -13.9708 -13.9530 -13.9402 -13.7972 -13.7945 -13.7550 -13.7540 -13.7100 -13.7067 -13.6620 -13.6582 6.6149 6.6152 8.8370 8.8440 9.3971 9.4073 10.9515 10.9694 11.2059 11.2215 11.7303 11.7451 12.0062 12.0229 12.5268 12.5284 12.5717 12.5718 13.0628 13.0768 13.1631 13.1676 13.3829 13.3831 13.9302 13.9309 13.9574 13.9790 14.4861 14.4914 14.6207 14.6322 14.6463 14.6632 14.8483 14.8548 14.9802 14.9976 15.1887 15.1976 15.4053 15.4168 16.0088 16.0157 16.5796 16.5840 16.6139 16.6270 16.9788 16.9806 17.0086 17.0212 17.1827 17.1884 17.6630 17.6785 17.8207 17.8259 18.0121 18.0177 18.2369 18.2458 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 0.9996 0.9995 0.9954 0.9880 0.0000 0.0000 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): -38.4039 -38.4039 -38.3641 -38.3641 -38.3603 -38.3603 -15.9780 -15.9748 -15.9662 -15.9625 -15.8526 -15.8523 -13.9813 -13.9718 -13.9495 -13.9362 -13.8253 -13.8221 -13.7864 -13.7858 -13.7410 -13.7364 -13.6641 -13.6606 6.8501 6.8505 8.9509 8.9593 9.3351 9.3458 11.0701 11.0936 11.2810 11.3098 11.8762 11.8807 12.0439 12.0588 12.3173 12.3201 12.6892 12.6914 13.0822 13.1060 13.1955 13.2151 13.4694 13.4796 13.8419 13.8483 13.8789 13.8853 14.4715 14.4782 14.5019 14.5165 14.5489 14.5593 14.7445 14.7794 14.8513 14.8685 15.1698 15.2092 15.2844 15.3380 15.7026 15.7182 16.2951 16.2975 16.8149 16.8232 16.9742 16.9940 17.1432 17.1622 17.2722 17.3006 17.5859 17.6226 17.6798 17.6910 18.2403 18.3076 18.3136 18.3336 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 0.0001 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 k = 0.0000 0.2309 0.4667 ( 3839 PWs) bands (ev): -38.3938 -38.3938 -38.3549 -38.3549 -38.3511 -38.3511 -16.0004 -15.9979 -15.9886 -15.9853 -15.8880 -15.8877 -13.9945 -13.9874 -13.9490 -13.9375 -13.8976 -13.8940 -13.8514 -13.8477 -13.8002 -13.7907 -13.6602 -13.6574 7.4843 7.4850 9.0937 9.0996 9.2898 9.2955 11.1669 11.1857 11.2987 11.3266 11.7525 11.7604 12.3422 12.3520 12.4490 12.4620 12.5818 12.5982 13.1057 13.1197 13.1400 13.1644 13.6125 13.6377 13.8225 13.8276 13.8848 13.8999 14.2717 14.2793 14.3911 14.4060 14.5063 14.5115 14.7572 14.7818 14.8088 14.8197 15.0667 15.1117 15.2884 15.3037 15.4480 15.4734 15.8549 15.8835 16.7723 16.7799 16.9580 16.9717 16.9851 16.9969 17.4111 17.4168 17.6059 17.6314 17.8099 17.8595 18.3020 18.3184 18.3422 18.3681 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 0.0019 0.0011 0.0000 0.0000 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): -38.3835 -38.3835 -38.3457 -38.3457 -38.3418 -38.3418 -16.0257 -16.0239 -16.0136 -16.0112 -15.9268 -15.9265 -14.0289 -14.0254 -13.9823 -13.9800 -13.9636 -13.9630 -13.8815 -13.8692 -13.8304 -13.8161 -13.6513 -13.6489 8.2991 8.3000 8.8395 8.8399 9.7040 9.7069 11.0391 11.0483 11.1746 11.1972 11.3102 11.3218 11.7981 11.8060 12.5886 12.5946 12.6692 12.6723 13.1584 13.1645 13.4153 13.4222 13.8328 13.8380 13.8620 13.8837 14.0994 14.1228 14.2118 14.2279 14.4612 14.4923 14.4979 14.5130 14.8393 14.8680 14.9287 14.9543 15.2540 15.2717 15.5058 15.5182 15.6261 15.6699 15.7084 15.7259 16.6557 16.6790 16.7297 16.7478 16.7869 16.8043 16.9155 16.9195 17.7065 17.7233 17.7505 17.7692 18.2011 18.2161 18.2387 18.2563 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 0.9086 0.6423 0.0415 0.0113 0.0006 0.0002 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): -38.3792 -38.3792 -38.3417 -38.3417 -38.3380 -38.3380 -16.0371 -16.0355 -16.0247 -16.0229 -15.9438 -15.9436 -14.0485 -14.0463 -14.0070 -14.0069 -13.9900 -13.9888 -13.8827 -13.8687 -13.8349 -13.8195 -13.6470 -13.6447 8.7171 8.7204 8.7758 8.7795 9.9685 9.9690 10.7887 10.7895 11.1068 11.1216 11.2912 11.2924 11.2945 11.3113 12.5347 12.5367 12.5881 12.5924 13.2396 13.2440 13.5287 13.5309 13.7576 13.7701 13.9274 13.9415 14.2941 14.3300 14.4241 14.4671 14.4691 14.4772 14.6243 14.6300 14.8698 14.8990 14.9458 14.9686 15.3977 15.4043 15.4610 15.4724 16.1964 16.2152 16.2628 16.2679 16.2824 16.2841 16.3526 16.3724 16.5557 16.5588 16.7290 16.7359 17.5838 17.5997 17.7252 17.7367 18.1157 18.1260 18.2152 18.2265 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 0.9999 0.9999 0.0434 0.0267 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): -38.3980 -38.3980 -38.3772 -38.3772 -38.3645 -38.3644 -15.9660 -15.9636 -15.9289 -15.9250 -15.8686 -15.8671 -13.9729 -13.9638 -13.9086 -13.8851 -13.8224 -13.8057 -13.7579 -13.7578 -13.7265 -13.7200 -13.6911 -13.6823 7.2662 7.2687 8.1657 8.1752 9.0393 9.0499 10.6266 10.6332 11.0456 11.0464 11.5431 11.5509 12.5538 12.5600 12.7806 12.7828 12.8344 12.8383 13.0833 13.1084 13.2719 13.2738 13.7015 13.7024 13.7353 13.7684 14.0369 14.0424 14.1555 14.1556 14.6730 14.6797 14.7356 14.7570 15.0026 15.0353 15.1777 15.1885 15.5398 15.5399 15.5804 15.5963 15.7029 15.7197 15.7446 15.7470 16.4329 16.4569 16.7583 16.7589 16.9671 16.9996 17.3434 17.3524 17.4350 17.4388 17.7045 17.7089 17.9840 17.9974 18.7409 18.7450 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 0.0053 0.0050 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): -38.3943 -38.3943 -38.3734 -38.3734 -38.3607 -38.3607 -15.9749 -15.9723 -15.9388 -15.9349 -15.8806 -15.8792 -13.9732 -13.9627 -13.9113 -13.8828 -13.8395 -13.8231 -13.7926 -13.7915 -13.7558 -13.7420 -13.7050 -13.6932 7.4614 7.4643 8.3011 8.3110 9.0711 9.0829 10.8047 10.8164 11.1287 11.1390 11.6673 11.6744 12.3667 12.3759 12.6677 12.6713 12.8898 12.8946 13.2124 13.2382 13.2826 13.2858 13.5788 13.5918 13.8081 13.8260 14.0506 14.0597 14.1296 14.1312 14.3457 14.3514 14.5838 14.5926 14.7598 14.7659 15.0838 15.1270 15.2452 15.2674 15.5636 15.5971 15.7586 15.7734 15.9012 15.9137 16.6888 16.7101 16.7871 16.8048 17.0931 17.1463 17.2021 17.2429 17.4485 17.4546 17.5049 17.5137 18.2200 18.2655 18.4303 18.4390 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 0.4661 0.1544 0.0006 0.0002 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 0.4667 ( 3821 PWs) bands (ev): -38.3845 -38.3844 -38.3639 -38.3639 -38.3511 -38.3511 -15.9982 -15.9955 -15.9645 -15.9609 -15.9118 -15.9107 -13.9856 -13.9740 -13.9309 -13.9110 -13.8883 -13.8871 -13.8578 -13.8457 -13.8088 -13.7783 -13.7121 -13.7004 7.9587 7.9618 8.6340 8.6434 9.0821 9.0900 11.0960 11.1088 11.3172 11.3390 11.8953 11.9048 12.1395 12.1470 12.4620 12.4772 12.6785 12.6876 13.2443 13.2520 13.3938 13.4000 13.5788 13.6003 13.8970 13.9043 14.0133 14.0208 14.0510 14.0679 14.3271 14.3389 14.3845 14.4031 14.5167 14.5205 14.6970 14.7317 15.1454 15.1841 15.4468 15.4656 15.6586 15.7040 15.8755 15.9265 16.6725 16.6781 16.9734 17.0056 17.1216 17.1510 17.2205 17.2241 17.5214 17.5376 17.6542 17.6901 18.2953 18.3122 18.4089 18.4390 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 0.7426 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 0.0000 0.0000 k = 0.0000 0.4619 0.7001 ( 3827 PWs) bands (ev): -38.3745 -38.3745 -38.3545 -38.3545 -38.3419 -38.3419 -16.0240 -16.0220 -15.9929 -15.9902 -15.9462 -15.9453 -14.0203 -14.0142 -13.9776 -13.9765 -13.9616 -13.9565 -13.8800 -13.8543 -13.8234 -13.7893 -13.7047 -13.6949 8.5089 8.5112 8.8590 8.8610 9.1889 9.1919 10.9908 10.9994 11.4730 11.5010 11.6274 11.6502 11.9790 11.9869 12.4256 12.4425 12.8508 12.8890 13.1800 13.1924 13.3051 13.3305 13.6414 13.6818 13.9034 13.9127 13.9624 13.9686 14.2290 14.2406 14.3843 14.3962 14.4721 14.4940 14.5238 14.5369 14.8270 14.8393 15.1024 15.1290 15.4902 15.5290 15.6698 15.6799 15.7357 15.7714 16.6192 16.6224 16.7173 16.7250 16.9087 16.9171 16.9947 17.0211 17.7470 17.7703 17.9697 17.9815 18.4119 18.4613 18.5579 18.6191 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 0.9932 0.9914 0.0970 0.0575 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): -38.3704 -38.3704 -38.3505 -38.3505 -38.3380 -38.3380 -16.0353 -16.0340 -16.0054 -16.0033 -15.9614 -15.9606 -14.0398 -14.0369 -14.0063 -14.0011 -13.9915 -13.9850 -13.8802 -13.8559 -13.8209 -13.7890 -13.7003 -13.6911 8.6917 8.6938 8.9265 8.9306 9.3741 9.3765 10.7570 10.7579 11.5271 11.5667 11.6327 11.6359 11.6479 11.6935 12.6237 12.6299 12.8908 12.8952 12.9947 13.0150 13.3025 13.3133 13.8105 13.8324 13.9868 14.0027 14.1448 14.1451 14.1744 14.1807 14.3676 14.3725 14.4870 14.4985 14.5899 14.5980 14.8919 14.8925 15.1867 15.1867 15.4420 15.4594 15.8920 15.8958 16.2552 16.2557 16.2953 16.3089 16.4467 16.4486 16.5609 16.5615 16.8295 16.8310 17.7409 17.7477 18.1542 18.1566 18.4653 18.5136 18.6249 18.6738 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 0.9999 0.9999 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): -38.4006 -38.4006 -38.3749 -38.3749 -38.3646 -38.3646 -15.9643 -15.9643 -15.9357 -15.9357 -15.8601 -15.8601 -13.9679 -13.9679 -13.9139 -13.9139 -13.8037 -13.8037 -13.7611 -13.7611 -13.7142 -13.7142 -13.6851 -13.6851 7.0581 7.0581 8.5815 8.5815 8.8589 8.8589 10.8013 10.8013 11.0421 11.0421 11.5080 11.5080 12.5261 12.5261 12.6990 12.6990 12.7367 12.7367 13.1209 13.1209 13.2367 13.2367 13.6185 13.6185 14.0013 14.0013 14.0263 14.0263 14.1923 14.1923 14.5567 14.5567 14.6675 14.6675 15.0143 15.0143 15.2601 15.2601 15.3502 15.3502 15.4453 15.4453 15.8355 15.8355 16.3242 16.3242 16.3873 16.3873 16.4181 16.4181 16.9984 16.9984 17.2927 17.2927 17.4820 17.4820 17.7514 17.7514 17.9885 17.9885 18.7173 18.7173 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 0.2334 ( 3828 PWs) bands (ev): -38.3966 -38.3966 -38.3710 -38.3710 -38.3607 -38.3606 -15.9734 -15.9730 -15.9454 -15.9447 -15.8728 -15.8725 -13.9681 -13.9678 -13.9141 -13.9128 -13.8230 -13.8214 -13.7973 -13.7956 -13.7417 -13.7414 -13.6939 -13.6934 7.2666 7.2677 8.6894 8.6911 8.9087 8.9102 10.9523 10.9529 11.1148 11.1197 11.6481 11.6486 12.4407 12.4426 12.4549 12.4567 12.8737 12.8761 13.2170 13.2181 13.2523 13.2587 13.6022 13.6107 13.9448 13.9472 13.9834 13.9903 14.1815 14.1852 14.4440 14.4526 14.4570 14.4645 14.8573 14.8684 14.8954 14.9011 15.3369 15.3718 15.3958 15.4143 15.6915 15.6957 16.1837 16.1910 16.6429 16.6459 16.7431 16.7579 17.0811 17.1159 17.2340 17.2559 17.4966 17.5088 17.6455 17.6481 18.0187 18.0398 18.4403 18.4592 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 0.9622 0.9532 0.0159 0.0054 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): -38.3868 -38.3868 -38.3614 -38.3614 -38.3513 -38.3513 -15.9970 -15.9965 -15.9701 -15.9690 -15.9053 -15.9050 -13.9812 -13.9804 -13.9315 -13.9280 -13.8810 -13.8808 -13.8626 -13.8617 -13.7891 -13.7887 -13.6965 -13.6959 7.8121 7.8140 8.9245 8.9256 8.9751 8.9779 11.1673 11.1701 11.3223 11.3341 11.6937 11.6950 12.3364 12.3410 12.3786 12.3870 12.7156 12.7226 13.2450 13.2452 13.3348 13.3408 13.5535 13.5775 13.9203 13.9315 13.9938 13.9952 14.1690 14.1758 14.3464 14.3488 14.4394 14.4463 14.5172 14.5291 14.7159 14.7197 15.1579 15.1844 15.2237 15.2667 15.6907 15.7010 15.8693 15.9080 16.7780 16.7842 16.9185 16.9274 17.1838 17.2059 17.2290 17.2320 17.5185 17.5249 17.6458 17.6706 18.3073 18.3241 18.3792 18.3951 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 0.0012 0.0008 0.0000 0.0000 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): -38.3768 -38.3768 -38.3521 -38.3521 -38.3418 -38.3418 -16.0232 -16.0229 -15.9975 -15.9967 -15.9409 -15.9407 -14.0187 -14.0178 -13.9828 -13.9803 -13.9558 -13.9554 -13.8758 -13.8751 -13.8061 -13.8057 -13.6889 -13.6885 8.4657 8.4675 8.8228 8.8229 9.3199 9.3227 11.0223 11.0281 11.4430 11.4543 11.4810 11.4860 11.9703 11.9779 12.4817 12.4946 12.8611 12.8650 13.0572 13.0673 13.3893 13.3953 13.7086 13.7262 13.9600 13.9756 14.0000 14.0090 14.2691 14.2778 14.4055 14.4075 14.4961 14.4982 14.5688 14.5823 14.7451 14.7534 15.1370 15.1552 15.4742 15.5096 15.6743 15.6825 15.7442 15.7654 16.6979 16.7001 16.7179 16.7230 16.8723 16.8880 16.9020 16.9125 17.8122 17.8182 17.8879 17.8992 18.4018 18.4065 18.4605 18.4617 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 0.3087 0.2754 0.0931 0.0659 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): -38.3726 -38.3726 -38.3483 -38.3483 -38.3380 -38.3380 -16.0348 -16.0348 -16.0094 -16.0094 -15.9566 -15.9566 -14.0394 -14.0394 -14.0076 -14.0076 -13.9851 -13.9851 -13.8747 -13.8747 -13.8066 -13.8066 -13.6844 -13.6844 8.7567 8.7567 8.8082 8.8082 9.5024 9.5024 10.7681 10.7681 11.4746 11.4746 11.5349 11.5349 11.6208 11.6208 12.7542 12.7542 12.7914 12.7914 12.8369 12.8369 13.4398 13.4398 13.8334 13.8334 14.0135 14.0135 14.1268 14.1268 14.3759 14.3759 14.4164 14.4164 14.4702 14.4702 14.6697 14.6697 14.7540 14.7540 15.2295 15.2295 15.4937 15.4937 16.0625 16.0625 16.2045 16.2045 16.3227 16.3227 16.3599 16.3599 16.6102 16.6102 16.6754 16.6754 17.8805 17.8805 17.9639 17.9639 18.4246 18.4246 18.5087 18.5087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.7004 0.7004 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): -38.3926 -38.3926 -38.3830 -38.3830 -38.3648 -38.3648 -15.9618 -15.9618 -15.9119 -15.9119 -15.8852 -15.8852 -13.9614 -13.9614 -13.8757 -13.8757 -13.8393 -13.8393 -13.7441 -13.7441 -13.7291 -13.7291 -13.6993 -13.6993 7.8159 7.8159 7.8596 7.8596 8.5941 8.5941 10.7902 10.7902 10.9853 10.9853 11.3061 11.3061 12.8355 12.8355 12.8461 12.8461 12.8830 12.8830 13.3156 13.3156 13.4744 13.4744 13.5098 13.5098 13.8067 13.8067 13.8858 13.8858 13.9436 13.9436 14.8197 14.8197 14.8764 14.8764 14.9539 14.9539 15.2393 15.2393 15.4006 15.4006 15.4838 15.4838 15.9554 15.9554 16.0279 16.0279 16.2164 16.2164 16.5011 16.5011 16.9750 16.9750 17.0741 17.0741 17.2705 17.2705 17.7042 17.7042 17.9015 17.9015 19.0327 19.0327 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 0.5774 0.2334 ( 3828 PWs) bands (ev): -38.3885 -38.3885 -38.3789 -38.3789 -38.3608 -38.3608 -15.9714 -15.9706 -15.9227 -15.9217 -15.8964 -15.8963 -13.9604 -13.9603 -13.8813 -13.8810 -13.8541 -13.8510 -13.7750 -13.7746 -13.7532 -13.7531 -13.7173 -13.7153 7.9454 7.9461 8.0416 8.0457 8.6869 8.6923 10.9189 10.9223 11.0616 11.0645 11.4725 11.4762 12.5591 12.5650 12.8025 12.8121 12.9005 12.9015 13.3852 13.3868 13.4168 13.4258 13.6376 13.6510 13.7028 13.7061 13.8935 13.9002 13.9910 13.9983 14.5082 14.5223 14.5578 14.5660 14.6827 14.7064 15.0720 15.0952 15.2479 15.2588 15.5768 15.5991 15.8674 15.8690 15.9592 15.9612 16.6329 16.6609 16.7675 16.7898 16.9723 17.0067 17.0304 17.0617 17.4739 17.4757 17.6063 17.6178 17.9229 17.9437 18.4338 18.4488 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 0.9816 0.8712 0.0027 0.0005 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 0.4667 ( 3806 PWs) bands (ev): -38.3787 -38.3787 -38.3692 -38.3692 -38.3512 -38.3512 -15.9957 -15.9946 -15.9498 -15.9484 -15.9255 -15.9253 -13.9692 -13.9688 -13.9176 -13.9175 -13.9094 -13.9044 -13.8351 -13.8334 -13.7825 -13.7818 -13.7331 -13.7307 8.2692 8.2709 8.4855 8.4920 8.8560 8.8620 11.1707 11.1774 11.2638 11.2664 11.6505 11.6516 12.3763 12.3784 12.5360 12.5446 12.6676 12.6719 13.3541 13.3600 13.4947 13.5034 13.5043 13.5235 13.9565 13.9674 14.0559 14.0679 14.1547 14.1572 14.2049 14.2118 14.2646 14.2686 14.4177 14.4282 14.6869 14.7106 15.1457 15.1820 15.3217 15.3510 15.8249 15.8311 15.8981 15.9276 16.7409 16.7448 16.9834 17.0092 17.1445 17.1667 17.2006 17.2038 17.5446 17.5631 17.5804 17.5888 18.1793 18.1887 18.3312 18.3361 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 0.0187 0.0140 0.0000 0.0000 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): -38.3691 -38.3691 -38.3597 -38.3597 -38.3419 -38.3419 -16.0226 -16.0218 -15.9796 -15.9786 -15.9579 -15.9577 -14.0060 -14.0044 -13.9794 -13.9771 -13.9723 -13.9704 -13.8630 -13.8619 -13.7830 -13.7826 -13.7291 -13.7278 8.6340 8.6355 8.9254 8.9300 8.9336 8.9360 11.0125 11.0176 11.5166 11.5267 11.6505 11.6559 12.1817 12.1859 12.3120 12.3160 12.9363 12.9537 13.2309 13.2336 13.2938 13.2994 13.3836 13.4201 14.0187 14.0264 14.0533 14.0619 14.2997 14.3082 14.3286 14.3396 14.4833 14.4863 14.5040 14.5086 14.7570 14.7601 15.0616 15.1048 15.2964 15.3192 15.7292 15.7293 15.7779 15.8096 16.6503 16.6550 16.7198 16.7199 16.8863 16.8982 16.9712 16.9953 17.8044 17.8164 17.9512 17.9567 18.5885 18.5886 18.6482 18.6531 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 0.9369 0.9130 0.0821 0.0814 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): -38.3650 -38.3650 -38.3558 -38.3558 -38.3380 -38.3380 -16.0343 -16.0343 -15.9925 -15.9925 -15.9721 -15.9721 -14.0275 -14.0275 -14.0056 -14.0056 -13.9977 -13.9977 -13.8657 -13.8657 -13.7797 -13.7797 -13.7248 -13.7248 8.7809 8.7809 8.9813 8.9813 9.1043 9.1043 10.7401 10.7401 11.7579 11.7579 11.8270 11.8270 11.8696 11.8696 12.3090 12.3090 13.0416 13.0416 13.1188 13.1188 13.1949 13.1949 13.3608 13.3608 14.1248 14.1248 14.2327 14.2327 14.2435 14.2435 14.3920 14.3920 14.4336 14.4336 14.5728 14.5728 15.0277 15.0277 15.0789 15.0789 15.3887 15.3887 15.8361 15.8361 16.0823 16.0823 16.3674 16.3674 16.4798 16.4798 16.5627 16.5627 16.6628 16.6628 17.9136 17.9136 18.1293 18.1293 18.7475 18.7475 18.8211 18.8211 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 0.9999 0.9999 0.8553 0.8553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.6870 ev ! total energy = -556.61208209 Ry Harris-Foulkes estimate = -556.61208210 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -26.46140217 Ry hartree contribution = 73.80596782 Ry xc contribution = -157.61961266 Ry ewald contribution = -446.33645167 Ry smearing contrib. (-TS) = -0.00058341 Ry convergence has been achieved in 12 iterations Writing output data file NbFeB.save init_run : 8.88s CPU 4.70s WALL ( 1 calls) electrons : 188.50s CPU 104.73s WALL ( 1 calls) Called by init_run: wfcinit : 7.65s CPU 4.01s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 158.77s CPU 88.60s WALL ( 12 calls) sum_band : 24.87s CPU 13.59s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.08s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.14s CPU 0.07s WALL ( 13 calls) newd : 4.78s CPU 2.48s WALL ( 13 calls) mix_rho : 0.15s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.22s WALL ( 625 calls) cegterg : 154.11s CPU 86.20s WALL ( 300 calls) Called by sum_band: sum_band:bec : 7.19s CPU 3.65s WALL ( 300 calls) addusdens : 1.24s CPU 0.81s WALL ( 12 calls) Called by *egterg: h_psi : 91.34s CPU 51.10s WALL ( 1344 calls) s_psi : 10.05s CPU 5.21s WALL ( 1344 calls) g_psi : 0.13s CPU 0.06s WALL ( 1019 calls) cdiaghg : 45.10s CPU 25.68s WALL ( 1319 calls) cegterg:over : 5.84s CPU 3.06s WALL ( 1019 calls) cegterg:upda : 3.84s CPU 2.06s WALL ( 1019 calls) cegterg:last : 0.96s CPU 0.65s WALL ( 300 calls) cdiaghg:chol : 2.73s CPU 1.50s WALL ( 1319 calls) cdiaghg:inve : 1.72s CPU 0.97s WALL ( 1319 calls) cdiaghg:para : 2.96s CPU 1.82s WALL ( 2638 calls) Called by h_psi: h_psi:vloc : 70.80s CPU 40.45s WALL ( 1344 calls) h_psi:vnl : 20.34s CPU 10.55s WALL ( 1344 calls) add_vuspsi : 12.80s CPU 6.57s WALL ( 1344 calls) General routines calbec : 10.14s CPU 5.34s WALL ( 1644 calls) fft : 0.28s CPU 0.17s WALL ( 387 calls) ffts : 0.08s CPU 0.03s WALL ( 100 calls) fftw : 79.33s CPU 45.26s WALL ( 349108 calls) interpolate : 0.11s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 34.21s CPU 18.94s WALL ( 349595 calls) PWSCF : 3m21.62s CPU 1m54.45s WALL This run was terminated on: 1:52:29 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=