Program PWSCF v.5.1.1 starts on 15Nov2015 at 4:54:24 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 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 59 33 10 1379 584 96 Max 60 34 12 1382 598 97 Sum 2869 1627 499 66275 28269 4617 bravais-lattice index = 14 lattice parameter (alat) = 11.3081 a.u. unit-cell volume = 668.6228 (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 = 46.0000 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)= 11.308120 celldm(2)= 1.000000 celldm(3)= 0.533924 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 0.533924 ) 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 1.872926 ) PseudoPot. # 1 for Ta read from file: /home/autes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 Ta 13.00 180.94790 Ta( 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 0.2341158), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4682316), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.7023474), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.9364632), wk = 0.0050000 k( 6) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2309401 0.2341158), wk = 0.0600000 k( 8) = ( 0.0000000 0.2309401 0.4682316), wk = 0.0600000 k( 9) = ( 0.0000000 0.2309401 0.7023474), wk = 0.0600000 k( 10) = ( 0.0000000 0.2309401 -0.9364632), wk = 0.0300000 k( 11) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4618802 0.2341158), wk = 0.0600000 k( 13) = ( 0.0000000 0.4618802 0.4682316), wk = 0.0600000 k( 14) = ( 0.0000000 0.4618802 0.7023474), wk = 0.0600000 k( 15) = ( 0.0000000 0.4618802 -0.9364632), wk = 0.0300000 k( 16) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.3464102 0.2341158), wk = 0.0600000 k( 18) = ( 0.2000000 0.3464102 0.4682316), wk = 0.0600000 k( 19) = ( 0.2000000 0.3464102 0.7023474), wk = 0.0600000 k( 20) = ( 0.2000000 0.3464102 -0.9364632), wk = 0.0300000 k( 21) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.5773503 0.2341158), wk = 0.0600000 k( 23) = ( 0.2000000 0.5773503 0.4682316), wk = 0.0600000 k( 24) = ( 0.2000000 0.5773503 0.7023474), wk = 0.0600000 k( 25) = ( 0.2000000 0.5773503 -0.9364632), 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: 66275 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 28269 G-vectors FFT dimensions: ( 50, 50, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 152, 86) NL pseudopotentials 0.29 Mb ( 76, 246) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1382) G-vector shells 0.01 Mb ( 676) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 152, 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 71.99506, renormalised to 72.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 73.6 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 92.0 secs total energy = -624.64640086 Ry Harris-Foulkes estimate = -625.20422350 Ry estimated scf accuracy < 1.30563447 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 2.7 total cpu time spent up to now is 107.8 secs total energy = -624.64611462 Ry Harris-Foulkes estimate = -624.98694642 Ry estimated scf accuracy < 1.31525996 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 2.2 total cpu time spent up to now is 120.5 secs total energy = -624.81302372 Ry Harris-Foulkes estimate = -624.94040338 Ry estimated scf accuracy < 0.79836292 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 1.4 total cpu time spent up to now is 131.7 secs total energy = -624.86746115 Ry Harris-Foulkes estimate = -624.87157897 Ry estimated scf accuracy < 0.02079635 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 4.5 total cpu time spent up to now is 157.7 secs total energy = -624.87216462 Ry Harris-Foulkes estimate = -624.87989061 Ry estimated scf accuracy < 0.02619776 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 2.7 total cpu time spent up to now is 174.3 secs total energy = -624.87586240 Ry Harris-Foulkes estimate = -624.87978144 Ry estimated scf accuracy < 0.02494438 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 1.2 total cpu time spent up to now is 185.7 secs total energy = -624.87756129 Ry Harris-Foulkes estimate = -624.87762551 Ry estimated scf accuracy < 0.00038477 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-07, avg # of iterations = 3.8 total cpu time spent up to now is 208.2 secs total energy = -624.87778292 Ry Harris-Foulkes estimate = -624.87781540 Ry estimated scf accuracy < 0.00012285 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.3 total cpu time spent up to now is 223.4 secs total energy = -624.87777796 Ry Harris-Foulkes estimate = -624.87780092 Ry estimated scf accuracy < 0.00018324 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 1.4 total cpu time spent up to now is 234.3 secs total energy = -624.87778058 Ry Harris-Foulkes estimate = -624.87778504 Ry estimated scf accuracy < 0.00003313 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.4 total cpu time spent up to now is 249.7 secs total energy = -624.87778318 Ry Harris-Foulkes estimate = -624.87778351 Ry estimated scf accuracy < 0.00000278 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 4.0 total cpu time spent up to now is 271.3 secs total energy = -624.87778403 Ry Harris-Foulkes estimate = -624.87778416 Ry estimated scf accuracy < 0.00000035 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 2.9 total cpu time spent up to now is 288.8 secs total energy = -624.87778410 Ry Harris-Foulkes estimate = -624.87778409 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 3.5 total cpu time spent up to now is 310.2 secs total energy = -624.87778409 Ry Harris-Foulkes estimate = -624.87778411 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 3.2 total cpu time spent up to now is 331.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3517 PWs) bands (ev): -50.2658 -50.2658 -50.2413 -50.2413 -50.2413 -50.2413 -23.1725 -23.1725 -23.1707 -23.1707 -23.0847 -23.0847 -14.6809 -14.6809 -14.6459 -14.6459 -14.4510 -14.4510 -14.3743 -14.3743 -14.3407 -14.3407 -14.2782 -14.2782 6.2138 6.2138 8.9124 8.9124 10.3782 10.3782 11.4828 11.4828 11.5229 11.5229 12.3910 12.3910 12.6389 12.6389 13.5018 13.5018 13.6551 13.6551 13.9760 13.9760 14.0440 14.0440 14.2123 14.2123 15.2460 15.2460 15.2833 15.2833 15.3330 15.3330 15.4661 15.4661 15.4819 15.4819 15.5714 15.5714 15.5836 15.5836 16.1233 16.1233 16.1672 16.1672 17.1916 17.1916 17.4339 17.4339 17.4538 17.4538 17.8860 17.8860 17.9250 17.9250 18.2227 18.2227 18.6862 18.6862 18.8195 18.8195 18.9920 18.9920 19.1023 19.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2341 ( 3505 PWs) bands (ev): -50.2639 -50.2639 -50.2395 -50.2395 -50.2395 -50.2395 -23.1787 -23.1787 -23.1770 -23.1761 -23.0921 -23.0921 -14.6806 -14.6806 -14.6408 -14.6408 -14.4816 -14.4779 -14.4038 -14.4038 -14.3777 -14.3777 -14.2800 -14.2790 6.4911 6.4911 9.0630 9.0630 10.1900 10.1900 11.7480 11.8329 11.8439 11.8439 12.4920 12.5915 12.7754 12.7754 13.4058 13.4058 13.5380 13.5380 14.0065 14.0258 14.0649 14.0649 14.1727 14.1727 14.8616 14.8650 14.8650 14.8752 15.0667 15.0914 15.0914 15.1271 15.2319 15.2319 15.7623 15.7623 15.7906 15.8024 16.2656 16.3282 16.3729 16.3729 16.7224 16.7224 17.4250 17.4250 17.7668 17.7668 17.7683 17.8087 17.9375 17.9375 18.4545 18.4791 18.4791 18.5711 18.6196 18.6196 19.0251 19.3014 19.3108 19.3108 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 0.4682 ( 3535 PWs) bands (ev): -50.2593 -50.2593 -50.2352 -50.2352 -50.2352 -50.2352 -23.1941 -23.1941 -23.1917 -23.1905 -23.1105 -23.1105 -14.6882 -14.6882 -14.6355 -14.6355 -14.5569 -14.5520 -14.4653 -14.4653 -14.4580 -14.4580 -14.2770 -14.2758 7.2648 7.2648 9.4590 9.4590 9.7843 9.7843 12.3176 12.5104 12.5282 12.5282 12.8027 12.8744 12.8744 13.0101 13.0579 13.0579 13.2024 13.2024 13.8007 13.8250 13.8705 13.8705 14.2366 14.2366 14.5896 14.6653 14.6653 14.7144 14.7995 14.9260 14.9260 14.9585 14.9585 14.9981 15.8603 15.9020 15.9020 15.9757 16.1724 16.1724 16.1828 16.2925 16.2925 16.3208 16.7982 16.7982 17.8865 17.8865 18.0938 18.1690 18.1690 18.2003 18.2829 18.2829 18.6312 18.6312 18.6742 18.6814 19.0728 19.1938 19.1938 19.4176 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 0.7023 ( 3517 PWs) bands (ev): -50.2548 -50.2548 -50.2309 -50.2309 -50.2309 -50.2309 -23.2096 -23.2096 -23.2061 -23.2052 -23.1291 -23.1291 -14.7136 -14.7136 -14.6537 -14.6537 -14.6327 -14.6294 -14.5122 -14.5122 -14.5059 -14.5059 -14.2690 -14.2683 8.3674 8.3674 9.3972 9.3972 9.9402 9.9402 11.8754 11.8754 12.4234 12.4794 12.5605 12.5605 12.7507 12.7507 13.2708 13.2708 13.2724 13.3287 13.9086 13.9270 13.9608 13.9608 14.3810 14.3810 14.5875 14.5875 14.7219 14.9580 14.9832 14.9832 15.1002 15.3469 15.3469 15.4260 15.6069 15.7259 15.7259 15.7319 16.0521 16.0521 16.3765 16.3765 16.4361 16.4434 16.4434 16.5479 17.3327 17.3327 17.5317 17.6270 17.6270 17.6377 17.8374 17.8374 18.9807 19.0298 19.0298 19.0580 19.2685 19.2715 19.2986 19.2986 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 0.9484 0.0165 0.0165 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9365 ( 3530 PWs) bands (ev): -50.2529 -50.2529 -50.2291 -50.2291 -50.2291 -50.2291 -23.2162 -23.2162 -23.2118 -23.2118 -23.1369 -23.1369 -14.7304 -14.7304 -14.6727 -14.6727 -14.6628 -14.6628 -14.5222 -14.5222 -14.5160 -14.5160 -14.2649 -14.2649 9.2272 9.2272 9.2552 9.2552 9.9968 9.9968 11.2042 11.2042 12.3471 12.3471 12.4112 12.4112 12.5018 12.5018 13.2856 13.2856 13.3300 13.3300 14.2089 14.2089 14.2363 14.2363 14.4390 14.4390 14.4956 14.4956 14.7989 14.7989 14.9510 14.9510 15.3875 15.3875 15.6125 15.6125 15.9169 15.9169 15.9281 15.9281 16.0854 16.0854 16.2834 16.2834 16.6269 16.6269 16.7200 16.7200 16.9325 16.9325 17.1698 17.1698 17.1703 17.1703 17.8131 17.8131 18.8878 18.8878 18.9919 18.9919 19.1423 19.1423 19.2152 19.2152 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 ( 3529 PWs) bands (ev): -50.2637 -50.2637 -50.2434 -50.2434 -50.2414 -50.2414 -23.1714 -23.1709 -23.1646 -23.1641 -23.0923 -23.0923 -14.6751 -14.6663 -14.6320 -14.6198 -14.4479 -14.4451 -14.3898 -14.3881 -14.3452 -14.3410 -14.3015 -14.2963 6.4764 6.4776 8.8205 8.8405 9.7589 9.7960 11.1761 11.2187 11.6019 11.6426 12.4429 12.5354 12.6041 12.7596 13.5623 13.5655 13.7487 13.7489 14.1265 14.1320 14.1459 14.1967 14.3103 14.3205 14.9284 15.0085 15.2021 15.2496 15.3141 15.3333 15.4301 15.4452 15.6043 15.6328 15.8303 15.8397 15.9547 15.9684 16.0573 16.0668 16.2573 16.2617 16.8747 16.8762 17.4699 17.4763 17.5571 17.5642 17.6639 17.6719 17.8400 17.8565 17.9426 17.9589 18.5046 18.5077 18.7997 18.8012 18.8506 18.8765 19.5042 19.5202 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 0.9994 0.9991 0.7402 0.6281 0.0011 0.0006 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 0.2341 ( 3533 PWs) bands (ev): -50.2618 -50.2618 -50.2416 -50.2416 -50.2396 -50.2396 -23.1777 -23.1771 -23.1709 -23.1701 -23.0996 -23.0996 -14.6747 -14.6663 -14.6272 -14.6147 -14.4751 -14.4712 -14.4209 -14.4203 -14.3798 -14.3741 -14.3056 -14.3011 6.7440 6.7458 8.9658 8.9877 9.7624 9.7992 11.4284 11.5079 11.7087 11.7831 12.5899 12.6762 12.7898 12.9302 13.4364 13.4639 13.6147 13.6273 14.0657 14.0944 14.2821 14.3096 14.3776 14.4011 14.5832 14.6106 14.7784 14.8056 15.1297 15.1467 15.2106 15.2481 15.4712 15.4929 15.8043 15.8537 15.8974 15.9506 16.0894 16.1331 16.3297 16.3856 16.6203 16.6428 17.2290 17.2430 17.7485 17.7682 17.7840 17.8234 17.9754 17.9865 18.0524 18.1327 18.6363 18.6859 18.7361 18.7780 18.8644 18.9615 19.0796 19.1542 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 0.4682 ( 3521 PWs) bands (ev): -50.2573 -50.2573 -50.2372 -50.2372 -50.2352 -50.2352 -23.1929 -23.1923 -23.1859 -23.1850 -23.1175 -23.1174 -14.6824 -14.6756 -14.6216 -14.6099 -14.5484 -14.5436 -14.4937 -14.4895 -14.4506 -14.4401 -14.3043 -14.3011 7.4870 7.4900 9.3437 9.3788 9.6317 9.6715 11.9135 11.9952 12.1482 12.2493 12.9339 12.9674 12.9859 13.0112 13.0803 13.1600 13.3034 13.3912 13.9593 13.9824 14.0431 14.0574 14.3081 14.3496 14.5570 14.5834 14.6271 14.6814 14.9072 14.9700 15.0131 15.0514 15.1250 15.1522 15.5750 15.6421 15.8078 15.8792 16.0727 16.0768 16.2326 16.2951 16.3890 16.4190 16.7751 16.7977 17.8464 17.8637 17.9029 17.9416 18.0458 18.0790 18.1182 18.1710 18.6942 18.7935 18.8200 18.9202 19.0187 19.0305 19.3138 19.4809 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 0.7023 ( 3516 PWs) bands (ev): -50.2528 -50.2528 -50.2329 -50.2329 -50.2309 -50.2309 -23.2081 -23.2078 -23.2009 -23.2002 -23.1356 -23.1356 -14.7087 -14.7046 -14.6440 -14.6388 -14.6221 -14.6197 -14.5429 -14.5297 -14.4950 -14.4791 -14.2965 -14.2941 8.5347 8.5392 9.3941 9.3960 9.8447 9.8487 11.8242 11.8391 11.9051 11.9320 12.6386 12.6756 12.9000 12.9511 13.3352 13.4015 13.5399 13.5606 13.8308 13.8537 13.9599 13.9913 14.3964 14.4227 14.6885 14.6935 14.7694 14.8740 14.9559 14.9966 15.0518 15.1964 15.2083 15.2698 15.5177 15.5230 15.6061 15.6213 16.1407 16.1919 16.2172 16.3173 16.3643 16.4113 16.5084 16.5157 17.2771 17.2835 17.5232 17.5487 17.5842 17.5903 17.8909 17.9150 18.9680 19.0274 19.1698 19.2044 19.2578 19.3329 19.3710 19.4913 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 0.9717 0.8409 0.2799 0.1993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.9365 ( 3508 PWs) bands (ev): -50.2509 -50.2509 -50.2310 -50.2310 -50.2291 -50.2291 -23.2145 -23.2143 -23.2069 -23.2068 -23.1432 -23.1432 -14.7258 -14.7229 -14.6676 -14.6647 -14.6522 -14.6513 -14.5496 -14.5331 -14.5052 -14.4874 -14.2924 -14.2902 9.2843 9.2864 9.3428 9.3465 9.9664 9.9667 11.1993 11.2023 11.6227 11.6229 12.6344 12.6362 13.0127 13.0326 13.3456 13.3470 13.5040 13.5236 14.1297 14.1332 14.2115 14.2509 14.3807 14.4130 14.5448 14.5516 14.6833 14.6892 14.8714 14.8943 15.2747 15.2925 15.4533 15.4568 15.7607 15.7663 15.8066 15.8352 16.1825 16.2009 16.3265 16.3268 16.3929 16.4163 16.4825 16.5393 16.9191 16.9203 17.1529 17.1622 17.1895 17.1954 17.8642 17.8819 18.9671 19.0210 19.2257 19.2641 19.2908 19.3147 19.4057 19.4457 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 ( 3549 PWs) bands (ev): -50.2589 -50.2589 -50.2482 -50.2482 -50.2415 -50.2415 -23.1703 -23.1700 -23.1476 -23.1471 -23.1102 -23.1100 -14.6622 -14.6515 -14.5822 -14.5552 -14.4770 -14.4580 -14.4013 -14.3990 -14.3645 -14.3604 -14.3280 -14.3189 7.2035 7.2141 8.1895 8.2304 9.2031 9.2511 10.8726 10.8936 11.5652 11.5801 12.2553 12.2560 13.0833 13.1519 13.6728 13.6752 13.9628 13.9635 14.0728 14.1210 14.3271 14.3346 14.4507 14.4600 14.9105 14.9244 15.0600 15.0636 15.4654 15.4929 15.4955 15.5827 15.8230 15.9483 16.0356 16.0403 16.0457 16.0628 16.3949 16.3987 16.4643 16.4924 16.5204 16.5477 16.6588 16.6603 17.3996 17.4064 17.6801 17.6902 17.9553 17.9561 18.2078 18.2226 18.2439 18.3012 18.3847 18.4455 18.7639 18.7702 20.1499 20.1560 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 0.0003 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 0.2341 ( 3539 PWs) bands (ev): -50.2570 -50.2570 -50.2463 -50.2463 -50.2397 -50.2397 -23.1768 -23.1761 -23.1542 -23.1534 -23.1171 -23.1169 -14.6608 -14.6493 -14.5822 -14.5513 -14.4908 -14.4720 -14.4366 -14.4345 -14.3969 -14.3844 -14.3476 -14.3343 7.4408 7.4534 8.3695 8.4141 9.2976 9.3570 11.0938 11.1538 11.7007 11.7213 12.2990 12.3225 13.2320 13.3164 13.6509 13.6703 13.7837 13.7958 14.0024 14.0478 14.2706 14.3231 14.4002 14.4281 14.7306 14.7538 14.9339 14.9664 15.0906 15.1169 15.3271 15.4712 15.6585 15.7104 15.7356 15.8430 15.9612 16.0362 16.1737 16.2163 16.2823 16.3595 16.5778 16.6067 16.7986 16.8180 17.5882 17.6307 17.7080 17.7543 17.9157 17.9481 18.2727 18.3471 18.3692 18.4225 18.7094 18.7513 18.8130 18.8513 19.4186 19.5130 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 0.2244 0.0126 0.0000 0.0000 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 0.4682 ( 3523 PWs) bands (ev): -50.2525 -50.2525 -50.2419 -50.2419 -50.2353 -50.2353 -23.1923 -23.1914 -23.1700 -23.1690 -23.1338 -23.1337 -14.6661 -14.6539 -14.5933 -14.5657 -14.5357 -14.5325 -14.5115 -14.5047 -14.4628 -14.4311 -14.3629 -14.3495 8.0808 8.0975 8.8409 8.8914 9.4593 9.5184 11.4866 11.5466 12.0655 12.1098 12.5400 12.5965 13.1035 13.1109 13.1619 13.1771 13.7075 13.8138 14.0299 14.0991 14.1836 14.2452 14.4007 14.4619 14.5162 14.5918 14.7782 14.7883 14.8127 14.8219 15.1270 15.2007 15.2800 15.3364 15.4436 15.5364 15.6307 15.6655 16.0746 16.1236 16.1945 16.2497 16.4038 16.4868 16.6303 16.6978 17.5873 17.6160 17.8491 17.8658 17.9472 17.9799 18.1296 18.1724 18.8149 18.9133 19.0237 19.0514 19.1659 19.2342 19.3005 19.3746 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 0.2363 0.0361 0.0000 0.0000 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 0.7023 ( 3525 PWs) bands (ev): -50.2481 -50.2481 -50.2375 -50.2375 -50.2309 -50.2309 -23.2078 -23.2072 -23.1858 -23.1851 -23.1510 -23.1509 -14.6919 -14.6840 -14.6348 -14.6309 -14.6133 -14.6104 -14.5487 -14.5180 -14.4931 -14.4533 -14.3578 -14.3476 8.9243 8.9444 9.3664 9.3840 9.5926 9.6084 11.4499 11.4547 11.8677 11.8801 12.4313 12.5180 13.0015 13.0275 13.3707 13.4565 13.8262 13.8386 14.0340 14.0544 14.0888 14.1547 14.3862 14.5004 14.6111 14.6212 14.7329 14.8191 14.9033 14.9411 15.0337 15.0619 15.1558 15.1769 15.2814 15.3104 15.5282 15.5892 16.0337 16.0902 16.1218 16.1754 16.2960 16.3828 16.4166 16.5095 17.1503 17.1680 17.5602 17.5651 17.6355 17.6609 17.9337 17.9734 19.1106 19.1849 19.3541 19.4021 19.5090 19.5559 19.6376 19.7755 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 0.6932 0.6121 0.0089 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.9365 ( 3506 PWs) bands (ev): -50.2463 -50.2463 -50.2357 -50.2357 -50.2290 -50.2290 -23.2140 -23.2139 -23.1922 -23.1921 -23.1581 -23.1581 -14.7096 -14.7045 -14.6619 -14.6614 -14.6475 -14.6441 -14.5523 -14.5234 -14.4917 -14.4559 -14.3537 -14.3445 9.3835 9.3865 9.5245 9.5311 9.8590 9.8594 11.1597 11.1639 11.3641 11.3667 12.4168 12.4287 13.2549 13.2553 13.6641 13.6706 13.8814 13.8999 13.9490 13.9585 14.1764 14.2731 14.3383 14.4108 14.6568 14.6966 14.7211 14.7892 14.8918 14.8961 15.0452 15.0699 15.1316 15.1545 15.3508 15.3664 15.6152 15.6694 16.0886 16.1051 16.2448 16.2464 16.2667 16.2711 16.3869 16.4185 16.8836 16.8872 17.2057 17.2089 17.2624 17.2632 17.9405 17.9496 19.2071 19.2898 19.5338 19.5585 19.5735 19.6757 19.8985 19.9088 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 ( 3528 PWs) bands (ev): -50.2601 -50.2601 -50.2469 -50.2469 -50.2414 -50.2414 -23.1700 -23.1700 -23.1520 -23.1520 -23.1055 -23.1055 -14.6566 -14.6566 -14.5893 -14.5893 -14.4548 -14.4548 -14.4030 -14.4030 -14.3494 -14.3494 -14.3247 -14.3247 6.9746 6.9746 8.6186 8.6186 9.0602 9.0602 11.0576 11.0576 11.6253 11.6253 12.1201 12.1201 13.1192 13.1192 13.5708 13.5708 13.9133 13.9133 14.2196 14.2196 14.3721 14.3721 14.4442 14.4442 15.0274 15.0274 15.0820 15.0820 15.2588 15.2588 15.4045 15.4045 15.8414 15.8414 16.0560 16.0560 16.1049 16.1049 16.2524 16.2524 16.3227 16.3227 16.6372 16.6372 17.2494 17.2494 17.2865 17.2865 17.6479 17.6479 17.8800 17.8800 17.9975 17.9975 18.3199 18.3199 18.4712 18.4712 18.7710 18.7710 20.0440 20.0440 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 0.0036 0.0036 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 0.2341 ( 3526 PWs) bands (ev): -50.2582 -50.2582 -50.2451 -50.2451 -50.2397 -50.2397 -23.1766 -23.1762 -23.1585 -23.1581 -23.1125 -23.1125 -14.6555 -14.6552 -14.5876 -14.5864 -14.4714 -14.4701 -14.4397 -14.4380 -14.3804 -14.3801 -14.3372 -14.3368 7.2210 7.2249 8.7675 8.7692 9.1818 9.1894 11.2926 11.3079 11.6774 11.6785 12.2922 12.3050 13.2438 13.2533 13.4561 13.4865 13.8084 13.8318 14.1069 14.1080 14.3891 14.4013 14.4635 14.4669 14.7419 14.7434 14.9049 14.9198 14.9971 15.0165 15.2455 15.2504 15.6555 15.6590 15.8197 15.8439 15.9178 15.9368 16.1547 16.2419 16.3418 16.3842 16.5483 16.5744 17.0304 17.0684 17.5119 17.5382 17.8113 17.8431 18.0269 18.0356 18.1183 18.1292 18.4527 18.5428 18.5982 18.6405 18.7613 18.7941 19.3010 19.3602 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 0.9875 0.9192 0.0000 0.0000 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 0.4682 ( 3524 PWs) bands (ev): -50.2537 -50.2537 -50.2407 -50.2407 -50.2353 -50.2353 -23.1921 -23.1917 -23.1740 -23.1734 -23.1297 -23.1296 -14.6620 -14.6613 -14.5955 -14.5920 -14.5257 -14.5254 -14.5179 -14.5170 -14.4405 -14.4401 -14.3456 -14.3450 7.8968 7.9049 9.1645 9.1647 9.3757 9.3864 11.7344 11.7545 11.8825 11.8880 12.5429 12.5610 13.1664 13.1829 13.4476 13.4647 13.5099 13.5318 13.9334 13.9593 14.2158 14.2372 14.3945 14.4282 14.6160 14.6349 14.7440 14.7538 14.8901 14.9057 15.0137 15.0424 15.2422 15.2510 15.5413 15.5611 15.6015 15.6239 16.1125 16.1328 16.2435 16.2517 16.4540 16.4604 16.6684 16.7196 17.6614 17.6761 17.8867 17.9219 17.9951 18.0065 18.1284 18.1529 18.8333 18.8478 18.8798 18.9861 19.0621 19.0693 19.2330 19.2919 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 0.0013 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 0.0000 0.0000 k = 0.2000 0.3464 0.7023 ( 3509 PWs) bands (ev): -50.2493 -50.2493 -50.2363 -50.2363 -50.2309 -50.2309 -23.2076 -23.2073 -23.1895 -23.1891 -23.1471 -23.1471 -14.6907 -14.6900 -14.6397 -14.6368 -14.6090 -14.6083 -14.5441 -14.5431 -14.4702 -14.4702 -14.3400 -14.3396 8.8181 8.8294 9.3966 9.3973 9.6653 9.6699 11.5463 11.5660 11.8928 11.9054 12.2600 12.2853 13.3098 13.3420 13.3890 13.3947 13.7023 13.7342 13.9413 13.9658 14.0594 14.0919 14.3834 14.4042 14.6434 14.6912 14.8696 14.8715 14.9421 14.9486 15.0209 15.0521 15.0765 15.1199 15.3119 15.3549 15.5246 15.5412 16.0669 16.0978 16.2313 16.2324 16.3573 16.3614 16.4332 16.4870 17.2086 17.2096 17.5759 17.5760 17.6093 17.6140 17.8914 17.9090 19.1018 19.1398 19.3339 19.3395 19.4755 19.5090 19.5658 19.6555 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 0.4163 0.4159 0.0577 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.9365 ( 3508 PWs) bands (ev): -50.2474 -50.2474 -50.2345 -50.2345 -50.2291 -50.2291 -23.2140 -23.2140 -23.1959 -23.1959 -23.1544 -23.1544 -14.7097 -14.7097 -14.6657 -14.6657 -14.6431 -14.6431 -14.5458 -14.5458 -14.4742 -14.4742 -14.3359 -14.3359 9.3648 9.3648 9.4922 9.4922 9.8750 9.8750 11.2368 11.2368 11.3194 11.3194 12.5518 12.5518 13.0865 13.0865 13.7093 13.7093 13.7816 13.7816 14.1194 14.1194 14.1740 14.1740 14.3057 14.3057 14.6491 14.6491 14.6921 14.6921 14.8562 14.8562 15.0767 15.0767 15.2553 15.2553 15.5529 15.5529 15.5977 15.5977 16.0937 16.0937 16.2632 16.2632 16.3348 16.3348 16.4197 16.4197 16.9060 16.9060 17.1870 17.1870 17.2657 17.2657 17.8607 17.8607 19.2250 19.2250 19.5288 19.5288 19.5901 19.5901 19.7533 19.7533 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 ( 3544 PWs) bands (ev): -50.2559 -50.2559 -50.2510 -50.2510 -50.2416 -50.2416 -23.1694 -23.1694 -23.1376 -23.1376 -23.1205 -23.1205 -14.6463 -14.6463 -14.5436 -14.5436 -14.4994 -14.4994 -14.3846 -14.3846 -14.3692 -14.3692 -14.3373 -14.3373 7.8347 7.8347 7.8625 7.8625 8.7000 8.7000 11.1315 11.1315 11.5621 11.5621 11.8545 11.8545 13.3470 13.3470 13.5801 13.5801 14.0715 14.0715 14.2270 14.2270 14.5427 14.5427 14.5843 14.5843 14.7370 14.7370 15.1458 15.1458 15.4734 15.4734 15.6002 15.6002 15.7036 15.7036 15.7969 15.7969 16.2142 16.2142 16.3173 16.3173 16.4611 16.4611 16.8668 16.8668 16.9594 16.9594 17.2556 17.2556 17.4394 17.4394 17.9682 17.9682 18.0745 18.0745 18.1709 18.1709 18.4529 18.4529 18.4676 18.4676 20.4672 20.4672 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2341 ( 3523 PWs) bands (ev): -50.2541 -50.2541 -50.2491 -50.2491 -50.2397 -50.2397 -23.1759 -23.1756 -23.1444 -23.1438 -23.1272 -23.1271 -14.6437 -14.6437 -14.5463 -14.5459 -14.5107 -14.5079 -14.4170 -14.4166 -14.3967 -14.3967 -14.3596 -14.3581 8.0268 8.0328 8.0749 8.0793 8.8454 8.8679 11.3135 11.3524 11.6924 11.6935 11.9375 11.9753 13.4262 13.4801 13.6414 13.6525 13.8720 13.9041 14.1136 14.1301 14.3481 14.3550 14.5559 14.5815 14.6067 14.6102 15.0555 15.0592 15.1616 15.1845 15.3830 15.4158 15.4754 15.5242 15.5534 15.6032 15.9335 15.9671 16.2683 16.2812 16.4541 16.4736 16.7272 16.7521 16.7655 16.8271 17.6244 17.6842 17.7578 17.8085 17.8715 17.9010 18.1724 18.2021 18.4114 18.4168 18.4713 18.5237 18.5826 18.6578 19.5265 19.5812 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 0.0198 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 0.0000 0.0000 k = 0.2000 0.5774 0.4682 ( 3523 PWs) bands (ev): -50.2497 -50.2497 -50.2448 -50.2448 -50.2353 -50.2353 -23.1917 -23.1912 -23.1604 -23.1597 -23.1437 -23.1435 -14.6455 -14.6452 -14.5737 -14.5735 -14.5602 -14.5555 -14.4869 -14.4864 -14.4383 -14.4377 -14.3858 -14.3835 8.5073 8.5166 8.6624 8.6709 9.1878 9.2213 11.6037 11.6418 11.9499 11.9536 12.1343 12.1899 13.3656 13.4028 13.4220 13.4565 13.8129 13.8567 14.0060 14.0335 14.0791 14.1845 14.3013 14.3358 14.6334 14.6667 14.8112 14.8195 14.9387 14.9413 15.0838 15.1440 15.2945 15.3587 15.4113 15.4441 15.4797 15.5027 16.0585 16.1032 16.1941 16.1984 16.5686 16.5895 16.6367 16.7042 17.6197 17.6442 17.8933 17.9240 17.9768 18.0135 18.0913 18.1363 18.7580 18.8272 18.8896 18.9059 19.0021 19.0802 19.3393 19.3830 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 0.0278 0.0047 0.0000 0.0000 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 0.7023 ( 3513 PWs) bands (ev): -50.2453 -50.2453 -50.2403 -50.2403 -50.2309 -50.2309 -23.2074 -23.2071 -23.1765 -23.1760 -23.1603 -23.1601 -14.6721 -14.6711 -14.6334 -14.6317 -14.6279 -14.6256 -14.5312 -14.5304 -14.4460 -14.4456 -14.3861 -14.3848 9.1228 9.1424 9.3545 9.3649 9.4628 9.4886 11.4597 11.4609 11.8216 11.8363 12.0337 12.0772 13.3688 13.3702 13.6573 13.6822 13.8961 13.9301 13.9928 14.0126 14.1018 14.1700 14.1963 14.2720 14.6703 14.6947 14.6994 14.7248 14.8825 14.9181 15.0117 15.0323 15.0752 15.2161 15.2682 15.2921 15.4464 15.4945 15.9667 16.0224 16.0840 16.0977 16.3865 16.3936 16.4632 16.5284 17.1935 17.2012 17.5866 17.5909 17.6193 17.6414 17.8722 17.8944 19.2825 19.3101 19.4286 19.4642 19.5491 19.6287 19.7131 19.7169 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 0.2451 0.1916 0.0285 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.9365 ( 3500 PWs) bands (ev): -50.2434 -50.2434 -50.2385 -50.2385 -50.2291 -50.2291 -23.2139 -23.2139 -23.1830 -23.1830 -23.1671 -23.1671 -14.6920 -14.6920 -14.6621 -14.6621 -14.6572 -14.6572 -14.5387 -14.5387 -14.4439 -14.4439 -14.3825 -14.3825 9.4785 9.4785 9.5739 9.5739 9.7411 9.7411 11.0863 11.0863 11.5758 11.5758 12.0886 12.0886 13.6320 13.6320 13.7217 13.7217 13.8732 13.8732 14.0485 14.0485 14.1160 14.1160 14.2487 14.2487 14.7165 14.7165 14.7989 14.7989 14.8443 14.8443 14.9727 14.9727 15.1072 15.1072 15.3548 15.3548 15.4745 15.4745 16.0375 16.0375 16.1558 16.1558 16.2965 16.2965 16.4396 16.4396 16.9278 16.9278 17.2277 17.2277 17.2721 17.2721 17.8453 17.8453 19.4851 19.4851 19.7496 19.7496 19.8315 19.8315 19.9759 19.9759 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 17.5713 ev ! total energy = -624.87778410 Ry Harris-Foulkes estimate = -624.87778410 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.08488126 Ry hartree contribution = 67.39980970 Ry xc contribution = -223.92284167 Ry ewald contribution = -454.26935401 Ry smearing contrib. (-TS) = -0.00051686 Ry convergence has been achieved in 15 iterations Writing output data file TaFeB.save init_run : 10.32s CPU 31.51s WALL ( 1 calls) electrons : 252.88s CPU 258.09s WALL ( 1 calls) Called by init_run: wfcinit : 6.78s CPU 9.03s WALL ( 1 calls) potinit : 0.45s CPU 2.41s WALL ( 1 calls) Called by electrons: c_bands : 217.94s CPU 219.58s WALL ( 15 calls) sum_band : 27.35s CPU 28.47s WALL ( 15 calls) v_of_rho : 0.35s CPU 1.29s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.33s CPU 0.62s WALL ( 16 calls) newd : 6.97s CPU 7.38s WALL ( 16 calls) mix_rho : 0.45s CPU 1.65s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.28s WALL ( 775 calls) cegterg : 211.89s CPU 213.25s WALL ( 375 calls) Called by sum_band: sum_band:bec : 4.64s CPU 4.68s WALL ( 375 calls) addusdens : 1.97s CPU 1.98s WALL ( 15 calls) Called by *egterg: h_psi : 99.25s CPU 101.00s WALL ( 1407 calls) s_psi : 16.23s CPU 16.41s WALL ( 1407 calls) g_psi : 0.12s CPU 0.13s WALL ( 1007 calls) cdiaghg : 67.26s CPU 68.35s WALL ( 1382 calls) cegterg:over : 15.33s CPU 15.13s WALL ( 1007 calls) cegterg:upda : 2.79s CPU 3.09s WALL ( 1007 calls) cegterg:last : 1.51s CPU 1.60s WALL ( 375 calls) Called by h_psi: h_psi:vloc : 71.25s CPU 71.92s WALL ( 1407 calls) h_psi:vnl : 27.92s CPU 28.91s WALL ( 1407 calls) add_vuspsi : 11.94s CPU 12.32s WALL ( 1407 calls) General routines calbec : 21.81s CPU 22.23s WALL ( 1782 calls) fft : 0.84s CPU 2.46s WALL ( 480 calls) ffts : 0.07s CPU 0.08s WALL ( 124 calls) fftw : 80.98s CPU 81.05s WALL ( 404028 calls) interpolate : 0.17s CPU 0.26s WALL ( 124 calls) Parallel routines fft_scatter : 51.50s CPU 51.42s WALL ( 404632 calls) PWSCF : 4m32.10s CPU 5m43.86s WALL This run was terminated on: 5: 0: 6 15Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=