Program PWSCF v.5.1.1 starts on 15Nov2015 at 0:50:46 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 47.4 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 = 2.0 total cpu time spent up to now is 62.6 secs total energy = -556.75721152 Ry Harris-Foulkes estimate = -557.47905079 Ry estimated scf accuracy < 1.61577002 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 3.0 total cpu time spent up to now is 79.7 secs total energy = -556.62543703 Ry Harris-Foulkes estimate = -557.58447344 Ry estimated scf accuracy < 5.49858562 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 3.0 total cpu time spent up to now is 94.1 secs total energy = -557.14342096 Ry Harris-Foulkes estimate = -557.19903335 Ry estimated scf accuracy < 0.38282224 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 106.5 secs total energy = -557.17205468 Ry Harris-Foulkes estimate = -557.17555326 Ry estimated scf accuracy < 0.01828412 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 4.4 total cpu time spent up to now is 130.2 secs total energy = -557.17783745 Ry Harris-Foulkes estimate = -557.18048408 Ry estimated scf accuracy < 0.00840324 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 2.9 total cpu time spent up to now is 145.6 secs total energy = -557.17944989 Ry Harris-Foulkes estimate = -557.18026948 Ry estimated scf accuracy < 0.00649153 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.02E-06, avg # of iterations = 1.0 total cpu time spent up to now is 156.0 secs total energy = -557.17953236 Ry Harris-Foulkes estimate = -557.17973547 Ry estimated scf accuracy < 0.00083791 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 3.1 total cpu time spent up to now is 172.0 secs total energy = -557.17971088 Ry Harris-Foulkes estimate = -557.17973921 Ry estimated scf accuracy < 0.00009733 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 2.4 total cpu time spent up to now is 184.7 secs total energy = -557.17970892 Ry Harris-Foulkes estimate = -557.17971910 Ry estimated scf accuracy < 0.00002859 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-08, avg # of iterations = 3.4 total cpu time spent up to now is 201.7 secs total energy = -557.17971517 Ry Harris-Foulkes estimate = -557.17971627 Ry estimated scf accuracy < 0.00000216 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 3.3 total cpu time spent up to now is 220.6 secs total energy = -557.17971586 Ry Harris-Foulkes estimate = -557.17971629 Ry estimated scf accuracy < 0.00000138 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.1 total cpu time spent up to now is 232.8 secs total energy = -557.17971591 Ry Harris-Foulkes estimate = -557.17971600 Ry estimated scf accuracy < 0.00000025 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 3.6 total cpu time spent up to now is 250.9 secs total energy = -557.17971598 Ry Harris-Foulkes estimate = -557.17971599 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 2.3 total cpu time spent up to now is 264.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3841 PWs) bands (ev): -38.2269 -38.2269 -38.1724 -38.1724 -38.1723 -38.1723 -15.8054 -15.8054 -15.7978 -15.7978 -15.6432 -15.6432 -13.8339 -13.8339 -13.8158 -13.8158 -13.6211 -13.6211 -13.5543 -13.5543 -13.5171 -13.5171 -13.4544 -13.4544 6.3811 6.3811 8.4839 8.4839 10.0130 10.0130 11.5278 11.5278 11.5656 11.5656 12.1397 12.1397 12.1890 12.1890 12.9464 12.9464 12.9931 12.9931 13.3193 13.3193 13.5614 13.5614 13.6069 13.6069 14.6352 14.6352 14.6375 14.6375 14.6977 14.6977 14.7223 14.7223 14.7487 14.7487 14.9414 14.9414 14.9532 14.9532 15.4025 15.4025 15.4452 15.4452 16.4182 16.4182 16.5631 16.5631 16.6121 16.6121 17.0850 17.0850 17.1785 17.1785 17.5703 17.5703 17.8090 17.8090 17.8108 17.8108 17.8641 17.8641 17.8771 17.8771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2334 ( 3829 PWs) bands (ev): -38.2227 -38.2227 -38.1684 -38.1684 -38.1684 -38.1684 -15.8135 -15.8135 -15.8062 -15.8042 -15.6573 -15.6573 -13.8341 -13.8341 -13.8122 -13.8122 -13.6526 -13.6489 -13.5841 -13.5841 -13.5500 -13.5500 -13.4562 -13.4551 6.6287 6.6287 8.6360 8.6360 9.7962 9.7962 11.7399 11.7728 11.8009 11.8009 12.3176 12.3567 12.3802 12.3802 12.8289 12.8289 12.9517 12.9517 13.4698 13.4698 13.5185 13.5211 13.5692 13.5692 14.1907 14.1907 14.2026 14.2044 14.4417 14.4597 14.4597 14.4669 14.5951 14.5951 15.0414 15.0414 15.0700 15.0903 15.5769 15.6295 15.6626 15.6626 15.9946 15.9946 16.6313 16.6313 16.8678 16.8836 16.8979 16.8979 17.1861 17.1861 17.6142 17.6309 17.6309 17.6486 17.8193 17.8193 18.0620 18.1225 18.1225 18.1466 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 0.0005 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4667 ( 3829 PWs) bands (ev): -38.2126 -38.2126 -38.1591 -38.1591 -38.1591 -38.1591 -15.8348 -15.8348 -15.8267 -15.8238 -15.6939 -15.6939 -13.8434 -13.8434 -13.8104 -13.8104 -13.7278 -13.7229 -13.6438 -13.6438 -13.6178 -13.6178 -13.4528 -13.4515 7.3141 7.3141 9.0408 9.0408 9.3376 9.3376 12.0736 12.1120 12.1429 12.1429 12.4469 12.4469 12.6789 12.6789 12.8215 12.8666 12.8745 12.8745 13.2332 13.2424 13.2630 13.2630 13.7815 13.7815 14.0126 14.0176 14.0240 14.0240 14.2794 14.2794 14.3061 14.3226 14.3226 14.3396 15.1931 15.1931 15.2034 15.2683 15.4610 15.4610 15.4987 15.5488 15.5545 15.5545 16.0306 16.0306 17.1296 17.1296 17.3128 17.3128 17.3184 17.3364 17.4946 17.4946 17.6723 17.6779 17.6961 17.6961 18.1484 18.1971 18.1971 18.2390 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 0.7001 ( 3824 PWs) bands (ev): -38.2022 -38.2022 -38.1498 -38.1498 -38.1498 -38.1498 -15.8588 -15.8588 -15.8491 -15.8470 -15.7340 -15.7340 -13.8707 -13.8707 -13.8266 -13.8266 -13.8007 -13.7973 -13.6803 -13.6803 -13.6611 -13.6611 -13.4447 -13.4440 8.2656 8.2656 8.9387 8.9387 9.5049 9.5049 11.7541 11.7541 11.9609 11.9726 11.9899 11.9899 12.1679 12.1679 13.0273 13.0383 13.0409 13.0409 13.3496 13.3611 13.3914 13.3914 13.9351 13.9351 14.0538 14.0538 14.2575 14.3027 14.3167 14.3167 14.7560 14.7732 14.7732 14.8229 15.0235 15.0500 15.0500 15.0792 15.3253 15.3253 15.6264 15.6264 15.7148 15.7148 15.7181 15.7651 16.5654 16.5654 16.8071 16.8297 16.8297 16.8360 17.0638 17.0638 18.0769 18.0978 18.1112 18.1112 18.1443 18.1589 18.1715 18.1715 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 0.0392 0.0077 0.0077 0.0049 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): -38.1983 -38.1983 -38.1464 -38.1464 -38.1464 -38.1464 -15.8696 -15.8696 -15.8584 -15.8584 -15.7516 -15.7516 -13.8877 -13.8877 -13.8402 -13.8402 -13.8286 -13.8286 -13.6883 -13.6883 -13.6702 -13.6702 -13.4406 -13.4406 8.7866 8.7866 8.9460 8.9460 9.6081 9.6081 11.2949 11.2949 11.8285 11.8285 11.8400 11.8400 11.8791 11.8791 12.9734 12.9734 12.9792 12.9792 13.6354 13.6354 13.6747 13.6747 13.7898 13.7898 14.1657 14.1657 14.2125 14.2125 14.2356 14.2356 15.0474 15.0474 15.0785 15.0785 15.2721 15.2721 15.2917 15.2917 15.3773 15.3773 15.5112 15.5112 15.9240 15.9240 15.9614 15.9614 16.1662 16.1662 16.4017 16.4017 16.4031 16.4031 17.0317 17.0317 18.0068 18.0068 18.0574 18.0574 18.0831 18.0831 18.1167 18.1167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 3838 PWs) bands (ev): -38.2223 -38.2223 -38.1768 -38.1768 -38.1725 -38.1725 -15.8027 -15.7990 -15.7886 -15.7845 -15.6564 -15.6560 -13.8305 -13.8212 -13.8019 -13.7896 -13.6206 -13.6178 -13.5666 -13.5656 -13.5223 -13.5186 -13.4771 -13.4726 6.6173 6.6177 8.4449 8.4481 9.5991 9.6047 11.2234 11.2418 11.4204 11.4466 12.1209 12.1237 12.2513 12.2679 13.0032 13.0036 13.0846 13.0847 13.4716 13.4718 13.6251 13.6255 13.7129 13.7224 14.4597 14.4757 14.5826 14.5883 14.6366 14.6436 14.7061 14.7099 14.9760 14.9964 15.1680 15.1811 15.2722 15.2925 15.3288 15.3440 15.5331 15.5428 16.1331 16.1333 16.6547 16.6798 16.6877 16.7043 16.7822 16.8159 17.0710 17.0749 17.1859 17.1919 17.5823 17.5908 17.7592 17.7753 17.8825 17.8912 18.3158 18.3221 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 0.9979 0.9962 0.9874 0.2023 0.0209 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): -38.2182 -38.2182 -38.1729 -38.1729 -38.1685 -38.1685 -15.8106 -15.8072 -15.7968 -15.7926 -15.6699 -15.6695 -13.8310 -13.8214 -13.7987 -13.7855 -13.6479 -13.6442 -13.5983 -13.5979 -13.5538 -13.5487 -13.4809 -13.4767 6.8528 6.8534 8.5904 8.5940 9.5223 9.5278 11.4209 11.4450 11.5748 11.6022 12.2466 12.2598 12.4336 12.4480 12.8513 12.8639 13.0649 13.0683 13.4946 13.5034 13.7518 13.7704 13.7822 13.7997 14.0149 14.0158 14.1783 14.1817 14.4486 14.4554 14.5527 14.5608 14.8410 14.8560 15.1296 15.1598 15.1919 15.2375 15.4162 15.4323 15.6248 15.6683 15.8871 15.9064 16.4660 16.4781 16.8785 16.8974 16.9347 16.9478 17.1844 17.1966 17.2496 17.2923 17.6963 17.7322 17.7759 17.7839 17.9177 17.9659 18.0526 18.0868 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 0.0002 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 k = 0.0000 0.2309 0.4667 ( 3839 PWs) bands (ev): -38.2082 -38.2082 -38.1636 -38.1636 -38.1593 -38.1593 -15.8318 -15.8289 -15.8181 -15.8141 -15.7047 -15.7044 -13.8412 -13.8328 -13.7963 -13.7831 -13.7199 -13.7153 -13.6665 -13.6634 -13.6165 -13.6070 -13.4793 -13.4759 7.4998 7.5008 8.9757 8.9813 9.2568 9.2627 11.6903 11.7058 11.9621 11.9851 12.4215 12.4279 12.6836 12.6897 12.7454 12.7739 12.9045 12.9264 13.4206 13.4378 13.4735 13.4858 13.8207 13.8285 14.0015 14.0022 14.0388 14.0575 14.3099 14.3191 14.3802 14.3898 14.4925 14.5043 14.9364 14.9638 15.1181 15.1575 15.3524 15.3772 15.5217 15.5566 15.6670 15.6903 16.0500 16.0642 17.0668 17.0721 17.1011 17.1170 17.2016 17.2080 17.2574 17.2672 17.7626 17.7733 17.8628 17.8759 18.0751 18.0786 18.3413 18.3789 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 0.2309 0.7001 ( 3837 PWs) bands (ev): -38.1979 -38.1979 -38.1544 -38.1544 -38.1500 -38.1500 -15.8556 -15.8533 -15.8419 -15.8388 -15.7429 -15.7426 -13.8690 -13.8639 -13.8157 -13.8090 -13.7894 -13.7870 -13.7091 -13.6981 -13.6545 -13.6399 -13.4715 -13.4686 8.3856 8.3870 8.9507 8.9512 9.4327 9.4338 11.3454 11.3482 11.8043 11.8146 12.1753 12.1769 12.6023 12.6167 12.9197 12.9432 13.2009 13.2113 13.2809 13.2872 13.3959 13.4029 13.9446 13.9576 14.0442 14.0526 14.2314 14.2445 14.3676 14.3809 14.6097 14.6216 14.6376 14.6451 14.8977 14.9069 14.9561 14.9587 15.4287 15.4824 15.4974 15.5904 15.6525 15.6881 15.7823 15.7911 16.5147 16.5185 16.7464 16.7548 16.7640 16.7723 17.1047 17.1150 18.0144 18.0329 18.0993 18.1159 18.2925 18.2950 18.3966 18.4032 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 0.7795 0.6566 0.4923 0.3456 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): -38.1937 -38.1937 -38.1504 -38.1504 -38.1462 -38.1462 -15.8663 -15.8643 -15.8524 -15.8501 -15.7597 -15.7594 -13.8858 -13.8821 -13.8345 -13.8311 -13.8151 -13.8150 -13.7157 -13.7019 -13.6627 -13.6465 -13.4674 -13.4648 8.8224 8.8225 9.0079 9.0083 9.5659 9.5660 11.0608 11.0614 11.3446 11.3449 12.0874 12.0886 12.7414 12.7423 12.8119 12.8223 13.1214 13.1284 13.5610 13.5842 13.6830 13.7093 13.8818 13.8873 13.9183 13.9246 14.1090 14.1100 14.2163 14.2212 14.8759 14.8827 14.9452 14.9592 15.1234 15.1358 15.1907 15.2079 15.4991 15.5193 15.5716 15.5854 15.6733 15.7114 15.7535 15.7979 16.1547 16.1562 16.3750 16.3797 16.4149 16.4187 17.0677 17.0704 18.0079 18.0345 18.1540 18.1828 18.2962 18.3186 18.4483 18.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 3810 PWs) bands (ev): -38.2111 -38.2111 -38.1873 -38.1873 -38.1725 -38.1725 -15.7984 -15.7958 -15.7562 -15.7518 -15.6889 -15.6872 -13.8213 -13.8128 -13.7494 -13.7265 -13.6515 -13.6339 -13.5744 -13.5743 -13.5418 -13.5370 -13.5039 -13.4957 7.2465 7.2497 8.1041 8.1149 9.0420 9.0531 10.9130 10.9212 11.1438 11.1535 11.8896 11.8945 12.6224 12.6312 13.1167 13.1198 13.2952 13.2955 13.5326 13.5387 13.7488 13.7545 13.7863 13.7881 14.2007 14.2064 14.5113 14.5159 14.7812 14.7858 14.9325 14.9661 15.2454 15.2621 15.2918 15.3058 15.3740 15.3909 15.6891 15.6934 15.7349 15.7499 15.8274 15.8313 15.8809 15.8813 16.5888 16.6039 16.8453 16.8465 17.0911 17.0918 17.3367 17.3516 17.3717 17.4003 17.4337 17.4345 17.8141 17.8332 18.7995 18.8014 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 0.0025 0.0022 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): -38.2074 -38.2074 -38.1835 -38.1835 -38.1688 -38.1688 -15.8069 -15.8040 -15.7657 -15.7612 -15.7007 -15.6991 -13.8209 -13.8107 -13.7512 -13.7228 -13.6670 -13.6483 -13.6108 -13.6091 -13.5721 -13.5608 -13.5206 -13.5090 7.4406 7.4442 8.2662 8.2775 9.0957 9.1093 11.0980 11.1158 11.3062 11.3174 11.9409 11.9478 12.7332 12.7544 13.1101 13.1147 13.2129 13.2173 13.4354 13.4478 13.7497 13.7645 13.7854 13.7922 14.1013 14.1085 14.3190 14.3275 14.4427 14.4541 14.7616 14.7950 15.0237 15.0471 15.1064 15.1410 15.2709 15.3301 15.4660 15.4898 15.6178 15.6691 15.8731 15.8986 16.0588 16.0659 16.7387 16.7510 16.8965 16.9221 17.0724 17.0815 17.3781 17.4352 17.4672 17.4951 17.7844 17.8020 17.8259 17.8733 18.3288 18.3445 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 0.8618 0.7167 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 k = 0.0000 0.4619 0.4667 ( 3821 PWs) bands (ev): -38.1976 -38.1976 -38.1740 -38.1740 -38.1591 -38.1591 -15.8287 -15.8257 -15.7904 -15.7861 -15.7312 -15.7298 -13.8287 -13.8157 -13.7669 -13.7375 -13.7089 -13.7044 -13.6847 -13.6799 -13.6312 -13.6027 -13.5339 -13.5210 7.9588 7.9635 8.6869 8.6987 9.1326 9.1464 11.2956 11.3125 11.7470 11.7591 12.1851 12.2158 12.6855 12.6926 12.7489 12.7588 13.2418 13.2571 13.4772 13.4939 13.6476 13.6609 13.8733 13.8864 14.0009 14.0272 14.1164 14.1186 14.1648 14.1681 14.5099 14.5173 14.6782 14.7078 14.8265 14.8644 14.9554 14.9691 15.3925 15.4358 15.5071 15.5566 15.7139 15.7606 15.9330 15.9650 16.7865 16.8028 17.0417 17.0527 17.0701 17.0765 17.2872 17.2957 17.8643 17.9066 18.0335 18.0552 18.1532 18.1656 18.2912 18.3240 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 0.1561 0.0529 0.0000 0.0000 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): -38.1876 -38.1876 -38.1645 -38.1645 -38.1500 -38.1500 -15.8530 -15.8506 -15.8177 -15.8143 -15.7650 -15.7639 -13.8557 -13.8465 -13.8047 -13.7988 -13.7783 -13.7747 -13.7184 -13.6912 -13.6585 -13.6199 -13.5293 -13.5182 8.6318 8.6385 9.0119 9.0160 9.2217 9.2246 10.9760 10.9779 11.8538 11.8606 12.3060 12.3313 12.5041 12.5075 13.0049 13.0308 13.2896 13.2977 13.4787 13.4912 13.5336 13.5425 13.9072 13.9219 13.9918 14.0028 14.2355 14.2477 14.3524 14.3560 14.4174 14.4206 14.5015 14.5172 14.6972 14.6992 14.9285 14.9461 15.3350 15.3974 15.4235 15.4708 15.6088 15.6506 15.7277 15.7780 16.3843 16.3982 16.7817 16.7855 16.8320 16.8395 17.1338 17.1480 18.1493 18.1636 18.2889 18.2917 18.5188 18.5341 18.6115 18.6320 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 0.2084 0.1669 0.0065 0.0038 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): -38.1835 -38.1835 -38.1606 -38.1606 -38.1461 -38.1461 -15.8637 -15.8620 -15.8297 -15.8270 -15.7800 -15.7789 -13.8726 -13.8664 -13.8269 -13.8267 -13.8088 -13.8039 -13.7216 -13.6930 -13.6592 -13.6215 -13.5255 -13.5150 8.9323 8.9326 9.1033 9.1040 9.4285 9.4288 10.6232 10.6237 11.5786 11.5798 12.3781 12.3853 12.6960 12.6968 13.1326 13.1335 13.3060 13.3070 13.4089 13.4130 13.7028 13.7048 13.7747 13.7817 14.1148 14.1197 14.2234 14.2259 14.2584 14.2630 14.5236 14.5251 14.5881 14.5915 14.7833 14.7914 15.0573 15.0693 15.3915 15.3965 15.5399 15.5442 15.5517 15.5720 15.6421 15.6691 16.1138 16.1148 16.4340 16.4356 16.4913 16.4923 17.1403 17.1414 18.2281 18.2567 18.4713 18.4995 18.5080 18.5132 18.9257 18.9377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 3831 PWs) bands (ev): -38.2141 -38.2141 -38.1847 -38.1847 -38.1727 -38.1727 -15.7967 -15.7967 -15.7638 -15.7638 -15.6796 -15.6796 -13.8168 -13.8168 -13.7575 -13.7575 -13.6304 -13.6304 -13.5765 -13.5765 -13.5281 -13.5281 -13.5002 -13.5002 7.0535 7.0535 8.3294 8.3294 9.0437 9.0437 10.9615 10.9615 11.3459 11.3459 11.7288 11.7288 12.6522 12.6522 13.0178 13.0178 13.2455 13.2455 13.6370 13.6370 13.7068 13.7068 13.8466 13.8466 14.3412 14.3412 14.5894 14.5894 14.6441 14.6441 14.6653 14.6653 15.2240 15.2240 15.3555 15.3555 15.4352 15.4352 15.5483 15.5483 15.5874 15.5874 15.9386 15.9386 16.4079 16.4079 16.4717 16.4717 16.8096 16.8096 17.0085 17.0085 17.1689 17.1689 17.4284 17.4284 17.4847 17.4847 17.8220 17.8220 18.7438 18.7438 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 0.0327 0.0327 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): -38.2101 -38.2101 -38.1808 -38.1808 -38.1687 -38.1687 -15.8053 -15.8048 -15.7732 -15.7722 -15.6918 -15.6918 -13.8160 -13.8159 -13.7570 -13.7559 -13.6477 -13.6468 -13.6133 -13.6117 -13.5565 -13.5563 -13.5116 -13.5112 7.2623 7.2636 8.4729 8.4739 9.0935 9.0960 11.1557 11.1603 11.4245 11.4246 11.9045 11.9080 12.7609 12.7636 12.9040 12.9154 13.2220 13.2295 13.5111 13.5181 13.8229 13.8361 13.8502 13.8508 14.1515 14.1592 14.3092 14.3166 14.3755 14.3861 14.5555 14.5570 15.0008 15.0064 15.1877 15.2100 15.2315 15.2326 15.4847 15.5441 15.6332 15.6614 15.8077 15.8304 16.3034 16.3401 16.6679 16.6765 16.9560 16.9640 17.1518 17.1551 17.2752 17.2854 17.5725 17.5907 17.6262 17.6482 17.8213 17.8446 18.2306 18.2502 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 0.9991 0.9983 0.0000 0.0000 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): -38.2002 -38.2002 -38.1713 -38.1713 -38.1593 -38.1593 -15.8274 -15.8267 -15.7970 -15.7954 -15.7237 -15.7236 -13.8239 -13.8235 -13.7678 -13.7644 -13.6973 -13.6973 -13.6916 -13.6912 -13.6094 -13.6092 -13.5184 -13.5179 7.8267 7.8292 8.8512 8.8525 9.1032 9.1058 11.4510 11.4572 11.6948 11.6997 12.0815 12.0900 12.8103 12.8210 12.9997 13.0002 13.0189 13.0274 13.4065 13.4079 13.6431 13.6469 13.8696 13.8739 14.0288 14.0305 14.1581 14.1609 14.2459 14.2532 14.3984 14.4077 14.5990 14.6043 14.8769 14.8979 14.9374 14.9521 15.4283 15.4501 15.5287 15.5328 15.7278 15.7311 15.9708 16.0121 16.8603 16.8610 17.0647 17.0796 17.1438 17.1452 17.2577 17.2796 17.8892 17.8966 17.9204 17.9426 18.0366 18.0388 18.2559 18.2692 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 0.0008 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): -38.1902 -38.1902 -38.1620 -38.1620 -38.1499 -38.1499 -15.8521 -15.8516 -15.8232 -15.8221 -15.7588 -15.7587 -13.8532 -13.8527 -13.8095 -13.8067 -13.7735 -13.7725 -13.7150 -13.7137 -13.6343 -13.6343 -13.5126 -13.5124 8.5758 8.5792 8.9840 8.9851 9.2916 9.2921 11.0611 11.0624 11.8171 11.8179 12.1157 12.1271 12.8726 12.8742 12.8864 12.8967 13.2909 13.3087 13.3877 13.3946 13.5139 13.5214 13.8656 13.8794 14.0289 14.0299 14.3492 14.3501 14.3572 14.3582 14.3796 14.3907 14.4756 14.4937 14.7293 14.7305 14.8977 14.9134 15.3679 15.3997 15.5199 15.5338 15.6507 15.6625 15.7165 15.7587 16.4458 16.4481 16.7896 16.7907 16.8024 16.8026 17.0775 17.0877 18.1489 18.1582 18.2300 18.2394 18.4380 18.4524 18.5707 18.5836 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 0.1289 0.1201 0.0546 0.0536 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): -38.1860 -38.1860 -38.1582 -38.1582 -38.1460 -38.1460 -15.8629 -15.8629 -15.8345 -15.8345 -15.7743 -15.7743 -13.8713 -13.8713 -13.8323 -13.8323 -13.8032 -13.8032 -13.7157 -13.7157 -13.6377 -13.6377 -13.5087 -13.5087 8.9101 8.9101 9.0850 9.0850 9.4526 9.4526 10.6961 10.6961 11.5032 11.5032 12.4864 12.4864 12.5379 12.5379 13.1848 13.1848 13.2464 13.2464 13.6093 13.6093 13.6321 13.6321 13.7089 13.7089 14.0059 14.0059 14.1758 14.1758 14.2071 14.2071 14.5291 14.5291 14.7830 14.7830 14.9697 14.9697 14.9899 14.9899 15.3888 15.3888 15.5769 15.5769 15.6170 15.6170 15.6755 15.6755 16.1393 16.1393 16.4081 16.4081 16.4988 16.4988 17.0421 17.0421 18.2338 18.2338 18.3701 18.3701 18.5898 18.5898 18.7798 18.7798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 3836 PWs) bands (ev): -38.2049 -38.2049 -38.1938 -38.1938 -38.1729 -38.1729 -15.7938 -15.7938 -15.7369 -15.7369 -15.7072 -15.7072 -13.8098 -13.8098 -13.7122 -13.7122 -13.6709 -13.6709 -13.5620 -13.5620 -13.5462 -13.5462 -13.5130 -13.5130 7.6204 7.6204 8.0060 8.0060 8.6482 8.6482 11.0129 11.0129 11.1240 11.1240 11.5295 11.5295 12.8265 12.8265 13.0337 13.0337 13.4018 13.4018 13.6784 13.6784 13.9061 13.9061 13.9517 13.9517 14.0350 14.0350 14.5814 14.5814 14.9020 14.9020 14.9625 14.9625 14.9970 14.9970 15.0549 15.0549 15.5284 15.5284 15.6404 15.6404 15.7425 15.7425 16.0916 16.0916 16.2174 16.2174 16.4630 16.4630 16.6013 16.6013 17.0266 17.0266 17.1829 17.1829 17.2598 17.2598 17.5311 17.5311 17.5701 17.5701 19.0535 19.0535 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): -38.2009 -38.2009 -38.1898 -38.1898 -38.1688 -38.1688 -15.8029 -15.8020 -15.7475 -15.7461 -15.7183 -15.7178 -13.8078 -13.8075 -13.7159 -13.7158 -13.6828 -13.6804 -13.5944 -13.5940 -13.5729 -13.5729 -13.5330 -13.5315 7.7702 7.7720 8.1899 8.1934 8.7589 8.7657 11.1639 11.1744 11.2647 11.2650 11.6460 11.6553 12.9023 12.9196 13.1022 13.1059 13.2621 13.2691 13.5662 13.5682 13.7611 13.7616 13.9397 13.9507 13.9896 13.9915 14.4403 14.4536 14.5223 14.5252 14.7690 14.7770 14.8634 14.8785 14.9060 14.9334 15.2233 15.2552 15.5754 15.5838 15.7745 15.7919 16.0128 16.0174 16.0366 16.0797 16.7831 16.7979 16.9366 16.9586 16.9796 16.9891 17.2710 17.2884 17.4676 17.4775 17.5725 17.5963 17.6773 17.7176 18.4104 18.4264 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 0.1928 0.0742 0.0000 0.0000 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): -38.1911 -38.1910 -38.1801 -38.1801 -38.1592 -38.1592 -15.8257 -15.8245 -15.7738 -15.7719 -15.7468 -15.7461 -13.8108 -13.8105 -13.7454 -13.7448 -13.7318 -13.7279 -13.6602 -13.6592 -13.6112 -13.6108 -13.5552 -13.5532 8.1814 8.1852 8.6418 8.6472 8.9675 8.9769 11.3595 11.3745 11.6007 11.6010 11.7964 11.8178 12.9452 12.9613 12.9790 12.9975 13.2978 13.3058 13.4466 13.4530 13.6362 13.6691 13.7334 13.7578 14.0541 14.0558 14.1372 14.1374 14.2763 14.2847 14.4904 14.5084 14.7286 14.7495 14.7634 14.7686 14.7907 14.8161 15.3764 15.4145 15.4927 15.5063 15.8972 15.8988 15.9214 15.9766 16.8284 16.8436 17.0668 17.0775 17.1081 17.1128 17.2394 17.2565 17.8357 17.8573 17.8862 17.8940 18.0686 18.1025 18.2580 18.2679 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 0.0084 0.0028 0.0000 0.0000 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): -38.1815 -38.1815 -38.1707 -38.1707 -38.1499 -38.1499 -15.8509 -15.8501 -15.8026 -15.8013 -15.7784 -15.7779 -13.8368 -13.8360 -13.7994 -13.7975 -13.7966 -13.7941 -13.6990 -13.6978 -13.6169 -13.6166 -13.5551 -13.5540 8.7375 8.7434 9.0605 9.0685 9.1009 9.1045 10.9615 10.9622 11.7873 11.7926 11.9480 11.9632 12.8898 12.8938 13.2865 13.3048 13.3701 13.3718 13.4513 13.4598 13.5921 13.6142 13.6393 13.6664 14.0356 14.0385 14.1145 14.1267 14.3338 14.3415 14.3596 14.3618 14.5444 14.5902 14.6423 14.6551 14.8448 14.8659 15.2745 15.3332 15.3875 15.3924 15.7122 15.7137 15.7345 15.7960 16.4389 16.4472 16.8033 16.8081 16.8261 16.8322 17.0484 17.0572 18.3380 18.3384 18.3910 18.4003 18.5247 18.5405 18.5795 18.5825 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 0.0512 0.0365 0.0100 0.0064 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): -38.1773 -38.1773 -38.1668 -38.1668 -38.1460 -38.1460 -15.8619 -15.8619 -15.8149 -15.8149 -15.7922 -15.7922 -13.8551 -13.8551 -13.8247 -13.8247 -13.8220 -13.8220 -13.7051 -13.7051 -13.6147 -13.6147 -13.5518 -13.5518 9.0382 9.0382 9.1291 9.1291 9.2921 9.2921 10.5484 10.5484 11.7615 11.7615 12.1231 12.1231 13.0750 13.0750 13.2560 13.2560 13.3130 13.3130 13.4921 13.4921 13.5873 13.5873 13.6450 13.6450 14.1343 14.1343 14.1602 14.1602 14.1707 14.1707 14.5228 14.5228 14.5920 14.5920 14.7525 14.7525 14.8744 14.8744 15.3435 15.3435 15.4513 15.4513 15.6073 15.6073 15.6940 15.6940 16.1663 16.1663 16.4542 16.4542 16.5010 16.5010 17.0256 17.0256 18.5126 18.5126 18.6367 18.6368 18.7208 18.7208 18.9590 18.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.7636 ev ! total energy = -557.17971598 Ry Harris-Foulkes estimate = -557.17971599 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -19.05287215 Ry hartree contribution = 70.23998923 Ry xc contribution = -156.92464981 Ry ewald contribution = -451.44168973 Ry smearing contrib. (-TS) = -0.00049352 Ry convergence has been achieved in 14 iterations Writing output data file NbFeB.save init_run : 11.62s CPU 22.40s WALL ( 1 calls) electrons : 214.04s CPU 217.35s WALL ( 1 calls) Called by init_run: wfcinit : 7.13s CPU 7.52s WALL ( 1 calls) potinit : 0.19s CPU 1.38s WALL ( 1 calls) Called by electrons: c_bands : 184.15s CPU 185.81s WALL ( 14 calls) sum_band : 23.63s CPU 24.03s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.92s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.17s CPU 0.62s WALL ( 15 calls) newd : 6.05s CPU 6.15s WALL ( 15 calls) mix_rho : 0.31s CPU 1.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.30s WALL ( 725 calls) cegterg : 178.86s CPU 180.31s WALL ( 350 calls) Called by sum_band: sum_band:bec : 3.85s CPU 3.87s WALL ( 350 calls) addusdens : 1.67s CPU 1.70s WALL ( 14 calls) Called by *egterg: h_psi : 86.20s CPU 87.42s WALL ( 1338 calls) s_psi : 14.17s CPU 14.22s WALL ( 1338 calls) g_psi : 0.10s CPU 0.11s WALL ( 963 calls) cdiaghg : 54.72s CPU 54.51s WALL ( 1313 calls) cegterg:over : 13.05s CPU 12.89s WALL ( 963 calls) cegterg:upda : 2.44s CPU 2.67s WALL ( 963 calls) cegterg:last : 1.31s CPU 1.39s WALL ( 350 calls) Called by h_psi: h_psi:vloc : 60.14s CPU 60.80s WALL ( 1338 calls) h_psi:vnl : 25.96s CPU 26.46s WALL ( 1338 calls) add_vuspsi : 10.25s CPU 10.53s WALL ( 1338 calls) General routines calbec : 21.27s CPU 21.50s WALL ( 1688 calls) fft : 0.63s CPU 1.60s WALL ( 449 calls) ffts : 0.06s CPU 0.06s WALL ( 116 calls) fftw : 68.47s CPU 68.34s WALL ( 381044 calls) interpolate : 0.13s CPU 0.17s WALL ( 116 calls) Parallel routines fft_scatter : 41.55s CPU 41.81s WALL ( 381609 calls) PWSCF : 3m56.25s CPU 4m40.40s WALL This run was terminated on: 0:55:26 15Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=