Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:14:49 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 39 30 9 1619 1056 174 Max 40 31 11 1624 1087 179 Sum 1271 969 293 51871 34345 5653 bravais-lattice index = 14 lattice parameter (alat) = 6.0263 a.u. unit-cell volume = 816.4827 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 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)= 6.026336 celldm(2)= 1.824710 celldm(3)= 2.044528 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.824710 0.000000 ) a(3) = ( 0.000000 0.000000 2.044528 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.548032 -0.000000 ) b(3) = ( 0.000000 0.000000 0.489110 ) PseudoPot. # 1 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. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.9123550 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0222640 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9123550 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0222640 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9123550 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0222640 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.9123550 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0222640 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1222776), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.2445552), wk = 0.0078125 k( 4) = ( 0.0000000 0.1370081 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1370081 0.1222776), wk = 0.0312500 k( 6) = ( 0.0000000 0.1370081 -0.2445552), wk = 0.0156250 k( 7) = ( 0.0000000 -0.2740162 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.2740162 0.1222776), wk = 0.0156250 k( 9) = ( 0.0000000 -0.2740162 -0.2445552), wk = 0.0078125 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 -0.0000000 0.1222776), wk = 0.0312500 k( 12) = ( 0.1250000 -0.0000000 -0.2445552), wk = 0.0156250 k( 13) = ( 0.1250000 0.1370081 -0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.1370081 0.1222776), wk = 0.0625000 k( 15) = ( 0.1250000 0.1370081 -0.2445552), wk = 0.0312500 k( 16) = ( 0.1250000 -0.2740162 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.2740162 0.1222776), wk = 0.0312500 k( 18) = ( 0.1250000 -0.2740162 -0.2445552), wk = 0.0156250 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 -0.0000000 0.1222776), wk = 0.0312500 k( 21) = ( 0.2500000 -0.0000000 -0.2445552), wk = 0.0156250 k( 22) = ( 0.2500000 0.1370081 -0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.1370081 0.1222776), wk = 0.0625000 k( 24) = ( 0.2500000 0.1370081 -0.2445552), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2740162 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.2740162 0.1222776), wk = 0.0312500 k( 27) = ( 0.2500000 -0.2740162 -0.2445552), wk = 0.0156250 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 -0.0000000 0.1222776), wk = 0.0312500 k( 30) = ( 0.3750000 -0.0000000 -0.2445552), wk = 0.0156250 k( 31) = ( 0.3750000 0.1370081 -0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.1370081 0.1222776), wk = 0.0625000 k( 33) = ( 0.3750000 0.1370081 -0.2445552), wk = 0.0312500 k( 34) = ( 0.3750000 -0.2740162 -0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.2740162 0.1222776), wk = 0.0312500 k( 36) = ( 0.3750000 -0.2740162 -0.2445552), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.1222776), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.2445552), wk = 0.0078125 k( 40) = ( -0.5000000 0.1370081 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.1370081 0.1222776), wk = 0.0312500 k( 42) = ( -0.5000000 0.1370081 -0.2445552), wk = 0.0156250 k( 43) = ( -0.5000000 -0.2740162 0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.2740162 0.1222776), wk = 0.0156250 k( 45) = ( -0.5000000 -0.2740162 -0.2445552), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0312500 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0312500 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0625000 k( 33) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0312500 k( 34) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0156250 k( 39) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0078125 k( 40) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 42) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 45) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 51871 G-vectors FFT dimensions: ( 30, 60, 64) Smooth grid: 34345 G-vectors FFT dimensions: ( 27, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 290, 44) NL pseudopotentials 0.45 Mb ( 145, 204) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1622) G-vector shells 0.01 Mb ( 831) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 290, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.27 Mb ( 204, 2, 44) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 35.99659, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 11.7 secs total energy = -201.48835076 Ry Harris-Foulkes estimate = -202.25018107 Ry estimated scf accuracy < 1.61162159 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 4.3 total cpu time spent up to now is 19.1 secs total energy = -201.44288537 Ry Harris-Foulkes estimate = -202.98798381 Ry estimated scf accuracy < 10.17152637 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 3.3 total cpu time spent up to now is 25.7 secs total energy = -202.07932075 Ry Harris-Foulkes estimate = -202.12038207 Ry estimated scf accuracy < 0.10942264 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 4.1 total cpu time spent up to now is 33.8 secs total energy = -202.10081360 Ry Harris-Foulkes estimate = -202.13405051 Ry estimated scf accuracy < 0.18794702 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 2.1 total cpu time spent up to now is 39.5 secs total energy = -202.11841586 Ry Harris-Foulkes estimate = -202.11935613 Ry estimated scf accuracy < 0.00565751 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 4.6 total cpu time spent up to now is 47.9 secs total energy = -202.11958925 Ry Harris-Foulkes estimate = -202.12094308 Ry estimated scf accuracy < 0.00981104 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 1.0 total cpu time spent up to now is 52.9 secs total energy = -202.11967941 Ry Harris-Foulkes estimate = -202.11993713 Ry estimated scf accuracy < 0.00192688 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-06, avg # of iterations = 2.7 total cpu time spent up to now is 58.6 secs total energy = -202.11986670 Ry Harris-Foulkes estimate = -202.11989993 Ry estimated scf accuracy < 0.00007210 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.6 total cpu time spent up to now is 66.4 secs total energy = -202.11990898 Ry Harris-Foulkes estimate = -202.11991509 Ry estimated scf accuracy < 0.00003510 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.75E-08, avg # of iterations = 2.1 total cpu time spent up to now is 72.1 secs total energy = -202.11991445 Ry Harris-Foulkes estimate = -202.11991441 Ry estimated scf accuracy < 0.00000385 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.6 total cpu time spent up to now is 78.3 secs total energy = -202.11991458 Ry Harris-Foulkes estimate = -202.11991508 Ry estimated scf accuracy < 0.00000287 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.97E-09, avg # of iterations = 2.7 total cpu time spent up to now is 84.8 secs total energy = -202.11991571 Ry Harris-Foulkes estimate = -202.11991581 Ry estimated scf accuracy < 0.00000317 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.97E-09, avg # of iterations = 1.0 total cpu time spent up to now is 89.8 secs total energy = -202.11991560 Ry Harris-Foulkes estimate = -202.11991581 Ry estimated scf accuracy < 0.00000169 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 1.6 total cpu time spent up to now is 94.9 secs total energy = -202.11991574 Ry Harris-Foulkes estimate = -202.11991573 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 3.8 total cpu time spent up to now is 103.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4293 PWs) bands (ev): -3.3114 -3.3114 -0.7565 -0.7565 -0.2090 -0.2090 0.3589 0.3589 3.5920 3.5920 4.5516 4.5516 5.7889 5.7889 6.2451 6.2451 6.4396 6.4396 7.1294 7.1294 7.9932 7.9932 8.2713 8.2713 8.3682 8.3682 8.4187 8.4187 8.6953 8.6953 8.9497 8.9497 8.9945 8.9945 9.0873 9.0873 10.4438 10.4438 11.4229 11.4229 12.9588 12.9588 13.5833 13.5833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1223 ( 4319 PWs) bands (ev): -3.1033 -3.1033 -1.5790 -1.5790 0.3393 0.3393 0.4385 0.4385 3.6569 3.6569 4.7604 4.7604 4.9692 4.9692 6.4305 6.4305 6.8581 6.8581 7.8450 7.8450 8.0426 8.0426 8.2143 8.2143 8.3820 8.3820 8.4022 8.4022 8.7316 8.7316 8.9214 8.9214 8.9458 8.9458 9.0546 9.0546 10.6345 10.6345 11.3830 11.3830 11.7569 11.7569 12.8216 12.8216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2446 ( 4326 PWs) bands (ev): -2.4983 -2.4983 -2.4983 -2.4983 0.5528 0.5528 0.5528 0.5528 3.9112 3.9112 3.9112 3.9112 6.1311 6.1311 6.1311 6.1311 7.3408 7.3408 7.3408 7.3408 8.1338 8.1338 8.1338 8.1338 8.4110 8.4110 8.4110 8.4110 8.8789 8.8789 8.8789 8.8789 9.0038 9.0038 9.0038 9.0038 11.4302 11.4302 11.4302 11.4302 11.8353 11.8353 11.8353 11.8353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1370-0.0000 ( 4316 PWs) bands (ev): -3.0499 -3.0499 -1.2661 -1.2661 -0.0949 -0.0949 0.1587 0.1587 3.8506 3.8506 4.4152 4.4152 4.8755 4.8755 7.0412 7.0412 7.2017 7.2017 7.7666 7.7666 8.0364 8.0364 8.3357 8.3357 8.3589 8.3589 8.4769 8.4769 8.7271 8.7271 8.9232 8.9232 8.9665 8.9665 9.0066 9.0066 10.7712 10.7712 11.8678 11.8678 12.3744 12.3744 13.0742 13.0742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1370 0.1223 ( 4312 PWs) bands (ev): -2.8487 -2.8487 -1.5393 -1.5393 -0.4252 -0.4252 0.2902 0.2902 3.9800 3.9800 4.8178 4.8178 5.4946 5.4946 6.6022 6.6022 7.2272 7.2272 7.7594 7.7594 8.0918 8.0918 8.2309 8.2309 8.3432 8.3432 8.3811 8.3811 8.6872 8.6872 8.9106 8.9106 8.9252 8.9252 8.9925 8.9925 11.1329 11.1329 11.5996 11.5996 11.8417 11.8417 12.1928 12.1928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1370-0.2446 ( 4318 PWs) bands (ev): -2.2786 -2.2786 -2.2786 -2.2786 -0.1293 -0.1293 -0.1293 -0.1293 4.6458 4.6458 4.6458 4.6458 6.5866 6.5866 6.5866 6.5866 7.1091 7.1091 7.1091 7.1091 8.1060 8.1060 8.1060 8.1060 8.3452 8.3452 8.3452 8.3452 8.7196 8.7196 8.7196 8.7196 8.9452 8.9452 8.9452 8.9452 10.7083 10.7083 10.7083 10.7083 12.7805 12.7805 12.7805 12.7805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2740 0.0000 ( 4336 PWs) bands (ev): -2.2994 -2.2994 -2.2994 -2.2994 0.0957 0.0957 0.0957 0.0957 3.5711 3.5711 3.5711 3.5711 7.0153 7.0153 7.0153 7.0153 7.4748 7.4748 7.4748 7.4748 8.2471 8.2471 8.2471 8.2471 8.3876 8.3876 8.3876 8.3876 8.8654 8.8654 8.8654 8.8654 8.9269 8.9269 8.9269 8.9269 12.0133 12.0133 12.0133 12.0133 12.5349 12.5349 12.5349 12.5349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2740 0.1223 ( 4320 PWs) bands (ev): -2.1444 -2.1444 -2.1444 -2.1444 -0.3647 -0.3647 -0.3647 -0.3647 4.3333 4.3333 4.3333 4.3333 6.8413 6.8413 6.8413 6.8413 7.6777 7.6777 7.6777 7.6777 8.2215 8.2215 8.2215 8.2215 8.3428 8.3428 8.3428 8.3428 8.5003 8.5003 8.5003 8.5003 8.9531 8.9531 8.9531 8.9531 11.0176 11.0176 11.0176 11.0176 12.8686 12.8686 12.8686 12.8687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2740-0.2446 ( 4292 PWs) bands (ev): -1.9120 -1.9120 -1.9120 -1.9120 -0.8354 -0.8354 -0.8354 -0.8354 5.3961 5.3961 5.3961 5.3961 6.3534 6.3534 6.3534 6.3534 7.7517 7.7517 7.7517 7.7517 8.1669 8.1669 8.1669 8.1669 8.3031 8.3031 8.3031 8.3031 8.3055 8.3055 8.3055 8.3055 8.9773 8.9773 8.9773 8.9773 10.3117 10.3117 10.3117 10.3117 12.6676 12.6676 12.6676 12.6676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 4307 PWs) bands (ev): -3.0833 -3.0833 -0.5636 -0.5636 -0.0028 -0.0028 0.5516 0.5516 3.8418 3.8418 4.7409 4.7409 5.8834 5.8834 6.3639 6.3639 6.6303 6.6303 7.1997 7.1997 7.7429 7.7429 8.2482 8.2482 8.2967 8.2967 8.3937 8.3937 8.6780 8.6780 8.8190 8.8190 8.9043 8.9043 9.0493 9.0493 9.9998 9.9998 10.5291 10.5291 12.1426 12.1426 12.7674 12.7674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1223 ( 4310 PWs) bands (ev): -2.8762 -2.8762 -1.3651 -1.3651 0.5229 0.5229 0.6283 0.6283 3.8863 3.8863 4.9654 4.9654 5.1739 5.1739 6.4727 6.4727 6.9530 6.9530 7.7625 7.7625 7.8397 7.8397 8.1254 8.1254 8.3679 8.3679 8.5041 8.5041 8.6515 8.6515 8.7420 8.7420 8.9088 8.9088 9.0975 9.0975 10.2401 10.2401 10.8031 10.8031 11.4546 11.4546 11.6795 11.6795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2446 ( 4330 PWs) bands (ev): -2.2752 -2.2752 -2.2745 -2.2745 0.7341 0.7341 0.7356 0.7356 4.1215 4.1215 4.1257 4.1257 6.3105 6.3105 6.3114 6.3114 7.3258 7.3258 7.3267 7.3267 8.0056 8.0056 8.0766 8.0766 8.3172 8.3172 8.3743 8.3743 8.5963 8.5963 8.6465 8.6465 9.0885 9.0885 9.1240 9.1240 10.7952 10.7952 10.8786 10.8786 11.7031 11.7031 11.7382 11.7382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1370-0.0000 ( 4330 PWs) bands (ev): -2.8246 -2.8246 -1.0694 -1.0694 0.1099 0.1099 0.3705 0.3705 4.0679 4.0679 4.6086 4.6086 5.0587 5.0587 7.0850 7.0850 7.2408 7.2408 7.8112 7.8112 7.8661 7.8661 8.0464 8.0464 8.2873 8.2873 8.5389 8.5389 8.7331 8.7331 8.8298 8.8298 8.9408 8.9408 9.0245 9.0245 10.3267 10.3267 10.9812 10.9812 12.1317 12.1317 12.5581 12.5581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1370 0.1223 ( 4307 PWs) bands (ev): -2.6248 -2.6248 -1.3347 -1.3347 -0.2094 -0.2094 0.4878 0.4878 4.1895 4.1895 5.0094 5.0094 5.6398 5.6398 6.7019 6.7019 7.2438 7.2438 7.7193 7.7193 7.9650 7.9650 8.0821 8.0821 8.2688 8.2688 8.4537 8.4537 8.6329 8.6329 8.7151 8.7151 8.9398 8.9398 9.0619 9.0619 10.6048 10.6048 11.1867 11.1867 11.7090 11.7090 11.8016 11.8016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1370-0.2446 ( 4316 PWs) bands (ev): -2.0603 -2.0603 -2.0596 -2.0596 0.0760 0.0760 0.0769 0.0769 4.8221 4.8221 4.8276 4.8276 6.7464 6.7464 6.7468 6.7468 7.0535 7.0535 7.0691 7.0691 8.0263 8.0263 8.0613 8.0613 8.3386 8.3386 8.3540 8.3540 8.5639 8.5639 8.6331 8.6331 8.9473 8.9473 8.9807 8.9807 10.7509 10.7509 10.7568 10.7568 11.2317 11.2317 11.2960 11.2960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2740 0.0000 ( 4296 PWs) bands (ev): -2.0847 -2.0847 -2.0834 -2.0834 0.3008 0.3008 0.3014 0.3014 3.7912 3.7912 3.7994 3.7994 6.9991 6.9991 7.0025 7.0025 7.4982 7.4982 7.5041 7.5041 8.1389 8.1389 8.1821 8.1821 8.3129 8.3129 8.3371 8.3371 8.7220 8.7220 8.7512 8.7512 9.0160 9.0160 9.0491 9.0491 11.1947 11.1947 11.2572 11.2572 12.2888 12.2888 12.3214 12.3214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2740 0.1223 ( 4312 PWs) bands (ev): -1.9325 -1.9325 -1.9314 -1.9314 -0.1480 -0.1480 -0.1474 -0.1474 4.5261 4.5261 4.5357 4.5357 6.8573 6.8573 6.8585 6.8585 7.6380 7.6380 7.6448 7.6448 8.0366 8.0366 8.0776 8.0776 8.3780 8.3780 8.4209 8.4209 8.5514 8.5514 8.5665 8.5665 8.9256 8.9256 8.9437 8.9437 10.9511 10.9511 11.0066 11.0066 11.6115 11.6115 11.6546 11.6546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2740-0.2446 ( 4308 PWs) bands (ev): -1.7064 -1.7064 -1.7064 -1.7064 -0.6062 -0.6062 -0.6062 -0.6062 5.5567 5.5567 5.5567 5.5567 6.4010 6.4010 6.4010 6.4010 7.8175 7.8175 7.8175 7.8175 7.8723 7.8723 7.8723 7.8723 8.1737 8.1737 8.1737 8.1737 8.6587 8.6587 8.6587 8.6587 8.9819 8.9819 8.9819 8.9819 10.3105 10.3105 10.3105 10.3105 11.9294 11.9294 11.9294 11.9294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 4321 PWs) bands (ev): -2.4088 -2.4088 -0.0407 -0.0407 0.5992 0.5992 1.1053 1.1053 4.5655 4.5655 5.2056 5.2056 5.9954 5.9954 6.2857 6.2857 6.6761 6.6761 6.9941 6.9941 7.3519 7.3519 7.7345 7.7345 7.9078 7.9078 8.2710 8.2710 8.6109 8.6109 8.6153 8.6153 8.6713 8.6713 8.9489 8.9489 9.3521 9.3521 10.2930 10.2930 10.5038 10.5038 11.1493 11.1493 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1223 ( 4300 PWs) bands (ev): -2.2055 -2.2055 -0.7489 -0.7489 1.0250 1.0250 1.1672 1.1672 4.5352 4.5352 5.5015 5.5015 5.7436 5.7436 6.1294 6.1294 6.7639 6.7639 6.9952 6.9952 7.2080 7.2080 7.8451 7.8451 8.2060 8.2060 8.4383 8.4383 8.4831 8.4831 8.6269 8.6269 8.8299 8.8299 9.0924 9.0924 9.4426 9.4426 10.0712 10.0712 10.8829 10.8829 11.4020 11.4020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2446 ( 4300 PWs) bands (ev): -1.6197 -1.6197 -1.6180 -1.6180 1.2330 1.2330 1.2377 1.2377 4.6812 4.6812 4.7168 4.7168 6.4168 6.4168 6.4688 6.4688 7.1132 7.1132 7.1222 7.1222 7.2718 7.2718 7.3125 7.3125 8.1989 8.1989 8.2214 8.2214 8.3789 8.3789 8.3897 8.3897 9.0994 9.0994 9.1101 9.1101 9.7625 9.7625 9.7898 9.7898 11.3642 11.3642 11.4136 11.4136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1370-0.0000 ( 4310 PWs) bands (ev): -2.1608 -2.1608 -0.5152 -0.5152 0.7040 0.7040 0.9717 0.9717 4.6887 4.6887 5.0907 5.0907 5.5301 5.5301 6.2820 6.2820 7.2567 7.2567 7.3685 7.3685 7.4615 7.4615 7.7843 7.7843 7.9255 7.9255 8.3279 8.3279 8.5070 8.5070 8.5466 8.5466 8.6769 8.6769 8.9736 8.9736 9.6288 9.6288 10.6535 10.6535 11.0400 11.0400 11.0808 11.0808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1370 0.1223 ( 4297 PWs) bands (ev): -1.9660 -1.9660 -0.7498 -0.7498 0.4190 0.4190 1.0436 1.0436 4.7533 4.7533 5.4892 5.4892 5.8214 5.8214 6.5789 6.5789 6.8951 6.8951 7.2155 7.2155 7.5433 7.5433 7.7179 7.7179 7.8921 7.8921 8.3688 8.3688 8.4587 8.4587 8.5600 8.5600 8.8335 8.8335 9.0536 9.0536 9.6586 9.6586 10.3701 10.3701 10.8046 10.8046 11.0952 11.0952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1370-0.2446 ( 4308 PWs) bands (ev): -1.4219 -1.4219 -1.4204 -1.4204 0.6636 0.6636 0.6662 0.6662 5.2129 5.2129 5.2448 5.2448 6.5101 6.5101 6.5467 6.5467 7.1386 7.1386 7.1577 7.1577 7.4649 7.4649 7.5100 7.5100 8.1095 8.1095 8.1491 8.1491 8.4610 8.4610 8.4719 8.4719 8.9707 8.9707 8.9890 8.9890 9.9436 9.9436 9.9527 9.9527 10.6761 10.6761 10.7332 10.7332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2740 0.0000 ( 4304 PWs) bands (ev): -1.4589 -1.4589 -1.4561 -1.4561 0.8865 0.8865 0.8880 0.8880 4.4104 4.4104 4.4474 4.4474 6.7250 6.7250 6.7745 6.7745 6.9600 6.9600 6.9892 6.9892 7.6917 7.6917 7.8046 7.8046 8.0735 8.0735 8.1404 8.1404 8.5292 8.5292 8.5611 8.5611 8.9080 8.9080 8.9493 8.9493 10.4208 10.4208 10.4806 10.4806 10.9474 10.9474 11.0167 11.0167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2740 0.1223 ( 4304 PWs) bands (ev): -1.3163 -1.3163 -1.3139 -1.3139 0.4814 0.4814 0.4828 0.4828 4.9964 4.9964 5.0401 5.0401 6.6450 6.6450 6.6691 6.6691 7.0856 7.0856 7.1404 7.1404 7.7820 7.7820 7.8377 7.8377 7.9791 7.9791 8.0249 8.0249 8.5463 8.5463 8.5475 8.5475 8.8837 8.8837 8.9203 8.9203 10.1345 10.1345 10.1717 10.1717 11.0006 11.0006 11.0114 11.0114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2740-0.2446 ( 4320 PWs) bands (ev): -1.1124 -1.1124 -1.1124 -1.1124 0.0670 0.0670 0.0670 0.0670 5.8831 5.8831 5.8831 5.8831 6.1275 6.1275 6.1275 6.1275 7.5399 7.5399 7.5399 7.5399 7.6942 7.6942 7.6942 7.6942 8.1907 8.1907 8.1907 8.1907 8.2688 8.2688 8.2688 8.2688 8.9813 8.9813 8.9813 8.9813 9.9000 9.9000 9.9000 9.9000 10.7311 10.7311 10.7311 10.7311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 4293 PWs) bands (ev): -1.3378 -1.3378 0.4564 0.4564 1.4996 1.4996 1.8760 1.8760 4.3083 4.3083 5.6414 5.6414 5.8493 5.8493 5.9055 5.9055 6.2332 6.2332 6.3268 6.3268 7.0623 7.0623 7.3907 7.3907 7.6826 7.6826 7.8491 7.8491 8.4418 8.4418 8.5478 8.5478 8.6858 8.6858 9.0096 9.0096 9.3790 9.3790 9.7616 9.7616 10.5377 10.5377 10.6583 10.6583 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1223 ( 4281 PWs) bands (ev): -1.1469 -1.1469 0.0861 0.0861 1.5696 1.5696 1.8695 1.8695 4.4748 4.4748 5.1286 5.1286 5.4924 5.4924 6.3999 6.3999 6.4783 6.4783 6.6706 6.6706 6.7926 6.7926 7.5152 7.5152 7.6399 7.6399 8.2530 8.2530 8.3815 8.3815 8.4192 8.4192 8.6215 8.6215 9.0075 9.0075 9.4097 9.4097 9.6653 9.6653 10.4076 10.4076 10.8234 10.8234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2446 ( 4280 PWs) bands (ev): -0.6149 -0.6149 -0.6113 -0.6113 1.7573 1.7573 1.7723 1.7723 4.5481 4.5481 4.6906 4.6906 5.7255 5.7255 5.9414 5.9414 6.8585 6.8585 6.9913 6.9913 7.2140 7.2140 7.3263 7.3263 7.9091 7.9091 7.9441 7.9441 8.3663 8.3663 8.3798 8.3798 8.9285 8.9285 8.9332 8.9332 9.5749 9.5749 9.5790 9.5790 10.2023 10.2023 10.2348 10.2348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1370-0.0000 ( 4287 PWs) bands (ev): -1.1203 -1.1203 0.1654 0.1654 1.5627 1.5627 1.7446 1.7446 4.5660 4.5660 5.1507 5.1507 5.5946 5.5946 5.8003 5.8003 6.4887 6.4887 6.7768 6.7768 6.9102 6.9102 7.2801 7.2801 7.5802 7.5802 7.7091 7.7091 8.4511 8.4511 8.5031 8.5031 8.7197 8.7197 8.9949 8.9949 9.6047 9.6047 9.8154 9.8154 10.5273 10.5273 10.9832 10.9832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1370 0.1223 ( 4297 PWs) bands (ev): -0.9409 -0.9409 0.0315 0.0315 1.3461 1.3461 1.7253 1.7253 4.4115 4.4115 5.1666 5.1666 5.6073 5.6073 5.8291 5.8291 6.3861 6.3861 7.0035 7.0035 7.2820 7.2820 7.3591 7.3591 7.4745 7.4745 8.1499 8.1499 8.4196 8.4196 8.5889 8.5889 8.6444 8.6444 9.0086 9.0086 9.5255 9.5255 9.7912 9.7912 10.4709 10.4709 10.9017 10.9017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1370-0.2446 ( 4306 PWs) bands (ev): -0.4640 -0.4640 -0.4609 -0.4609 1.4524 1.4524 1.4612 1.4612 4.5566 4.5566 4.6136 4.6136 5.7993 5.7993 5.8233 5.8233 6.8532 6.8532 6.8946 6.8946 7.3108 7.3108 7.3729 7.3729 8.1083 8.1083 8.1559 8.1559 8.4143 8.4143 8.4168 8.4168 8.9454 8.9454 8.9479 8.9479 9.5725 9.5725 9.5916 9.5916 10.4937 10.4937 10.5176 10.5176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2740-0.0000 ( 4306 PWs) bands (ev): -0.5320 -0.5320 -0.5267 -0.5267 1.6550 1.6550 1.6595 1.6595 4.7760 4.7760 4.9399 4.9399 5.6279 5.6279 5.8467 5.8467 6.1501 6.1501 6.1794 6.1794 7.0558 7.0558 7.1475 7.1475 7.8883 7.8883 8.0668 8.0668 8.4737 8.4737 8.4857 8.4857 8.8320 8.8320 8.8632 8.8632 9.8605 9.8605 9.9118 9.9118 10.6736 10.6736 10.7358 10.7358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2740 0.1223 ( 4296 PWs) bands (ev): -0.4131 -0.4131 -0.4087 -0.4087 1.3889 1.3889 1.3928 1.3928 4.6719 4.6719 4.7417 4.7417 5.7246 5.7246 5.7481 5.7481 6.5130 6.5130 6.5926 6.5926 7.2576 7.2576 7.3050 7.3050 7.8797 7.8797 7.9606 7.9606 8.5474 8.5474 8.5501 8.5501 8.9202 8.9202 8.9337 8.9337 9.7290 9.7290 9.7572 9.7572 10.9658 10.9658 10.9838 10.9838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2740-0.2446 ( 4292 PWs) bands (ev): -0.2570 -0.2570 -0.2570 -0.2570 1.0987 1.0987 1.0987 1.0987 4.8303 4.8303 4.8303 4.8303 5.2912 5.2912 5.2912 5.2912 7.1748 7.1748 7.1748 7.1748 7.3692 7.3692 7.3692 7.3692 8.2226 8.2226 8.2226 8.2226 8.4364 8.4364 8.4364 8.4364 9.0114 9.0114 9.0114 9.0114 9.5515 9.5515 9.5515 9.5515 10.9247 10.9247 10.9247 10.9247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4278 PWs) bands (ev): -0.0910 -0.0910 -0.0910 -0.0910 2.2226 2.2226 2.2226 2.2226 4.3883 4.3883 4.3883 4.3883 5.4389 5.4389 5.4389 5.4389 6.8539 6.8539 6.8539 6.8539 7.1424 7.1424 7.1424 7.1424 7.3400 7.3400 7.3400 7.3400 8.4636 8.4636 8.4636 8.4636 8.9632 8.9632 8.9632 8.9632 9.5735 9.5735 9.5735 9.5735 10.7100 10.7100 10.7100 10.7100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1223 ( 4272 PWs) bands (ev): 0.0194 0.0194 0.0246 0.0246 1.9474 1.9474 1.9701 1.9701 4.1882 4.1882 4.2620 4.2620 5.7434 5.7434 5.8563 5.8563 6.7068 6.7068 6.8919 6.8919 7.0993 7.0993 7.1058 7.1058 7.7395 7.7395 7.7567 7.7567 8.3092 8.3092 8.3647 8.3647 8.7914 8.7914 8.8133 8.8133 9.5509 9.5509 9.5536 9.5536 10.3578 10.3578 10.3789 10.3789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2446 ( 4244 PWs) bands (ev): 0.1609 0.1609 0.1691 0.1691 1.6599 1.6599 1.6850 1.6850 4.1035 4.1035 4.2096 4.2096 6.0968 6.0968 6.2221 6.2221 6.4969 6.4969 6.6098 6.6098 7.0166 7.0166 7.1034 7.1034 8.1185 8.1185 8.1193 8.1193 8.4010 8.4010 8.4152 8.4152 8.8147 8.8147 8.8670 8.8670 9.5075 9.5075 9.5267 9.5267 9.9577 9.9577 9.9896 9.9896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1370 0.0000 ( 4292 PWs) bands (ev): -0.0003 -0.0003 0.0051 0.0051 2.0827 2.0827 2.0888 2.0888 4.4890 4.4890 4.5458 4.5458 5.1674 5.1674 5.1781 5.1781 6.6575 6.6575 6.6834 6.6834 6.8806 6.8806 6.8845 6.8845 7.7168 7.7168 7.8288 7.8288 8.3331 8.3331 8.3510 8.3510 8.9262 8.9262 8.9536 8.9536 9.6207 9.6207 9.6264 9.6264 10.5634 10.5634 10.6167 10.6167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1370 0.1223 ( 4276 PWs) bands (ev): 0.0902 0.0902 0.1151 0.1151 1.8709 1.8709 2.0428 2.0428 3.8554 3.8554 4.4634 4.4634 5.0682 5.0682 5.4008 5.4008 6.6149 6.6149 6.7422 6.7422 7.4230 7.4230 7.4873 7.4873 7.6609 7.6609 7.8327 7.8327 8.3728 8.3728 8.4544 8.4544 8.8048 8.8048 8.9995 8.9995 9.5677 9.5677 9.6239 9.6239 10.5959 10.5959 10.9336 10.9336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1370-0.2446 ( 4296 PWs) bands (ev): 0.2206 0.2206 0.2269 0.2269 1.7660 1.7660 1.7869 1.7869 3.9161 3.9161 3.9782 3.9782 5.1406 5.1406 5.1484 5.1484 6.8912 6.8912 7.0504 7.0504 7.3101 7.3101 7.3530 7.3530 8.2974 8.2974 8.3614 8.3614 8.4861 8.4861 8.4897 8.4897 8.7941 8.7941 8.8171 8.8171 9.5411 9.5411 9.5579 9.5579 10.7131 10.7131 10.7386 10.7386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2740 0.0000 ( 4288 PWs) bands (ev): 0.1070 0.1070 0.1152 0.1152 1.9224 1.9224 1.9302 1.9302 4.6468 4.6468 4.7482 4.7482 4.9543 4.9543 4.9555 4.9555 6.3896 6.3896 6.4793 6.4793 7.0153 7.0153 7.0464 7.0464 7.3301 7.3301 7.5185 7.5185 8.4498 8.4498 8.4782 8.4782 8.8520 8.8520 8.8758 8.8758 9.7053 9.7053 9.7238 9.7238 10.4982 10.4982 10.5551 10.5551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2740 0.1223 ( 4276 PWs) bands (ev): 0.1903 0.1903 0.1969 0.1969 1.9118 1.9118 1.9204 1.9204 4.1830 4.1830 4.2498 4.2498 4.6231 4.6231 4.6469 4.6469 7.0504 7.0504 7.0852 7.0852 7.2802 7.2802 7.3575 7.3575 7.4956 7.4956 7.5915 7.5915 8.5312 8.5312 8.5359 8.5359 8.9868 8.9868 8.9983 8.9983 9.6647 9.6647 9.7019 9.7019 10.7767 10.7767 10.7954 10.7954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2740-0.2446 ( 4288 PWs) bands (ev): 0.2884 0.2884 0.2884 0.2884 1.8813 1.8813 1.8813 1.8813 3.9816 3.9816 3.9816 3.9816 4.3036 4.3036 4.3036 4.3036 7.2321 7.2321 7.2321 7.2321 7.3861 7.3861 7.3861 7.3861 8.3083 8.3083 8.3083 8.3083 8.5027 8.5027 8.5027 8.5027 9.1689 9.1689 9.1689 9.1689 9.5745 9.5745 9.5745 9.5745 11.3415 11.3415 11.3415 11.3415 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 0.9988 0.9988 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2600 ev ! total energy = -202.11991578 Ry Harris-Foulkes estimate = -202.11991577 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -5.06837662 Ry hartree contribution = 33.69182939 Ry xc contribution = -110.90372744 Ry ewald contribution = -119.83964044 Ry smearing contrib. (-TS) = -0.00000068 Ry convergence has been achieved in 15 iterations Writing output data file FeSb2.save init_run : 3.14s CPU 3.54s WALL ( 1 calls) electrons : 96.69s CPU 97.88s WALL ( 1 calls) Called by init_run: wfcinit : 2.60s CPU 2.81s WALL ( 1 calls) potinit : 0.05s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 81.06s CPU 81.94s WALL ( 15 calls) sum_band : 12.74s CPU 12.89s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.09s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.08s WALL ( 16 calls) newd : 2.86s CPU 2.86s WALL ( 16 calls) mix_rho : 0.06s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.28s WALL ( 1395 calls) cegterg : 75.10s CPU 75.90s WALL ( 675 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.62s WALL ( 675 calls) addusdens : 0.88s CPU 0.88s WALL ( 15 calls) Called by *egterg: h_psi : 53.59s CPU 55.30s WALL ( 2610 calls) s_psi : 6.71s CPU 6.76s WALL ( 2610 calls) g_psi : 0.08s CPU 0.09s WALL ( 1890 calls) cdiaghg : 10.73s CPU 9.73s WALL ( 2565 calls) cegterg:over : 2.53s CPU 2.34s WALL ( 1890 calls) cegterg:upda : 0.38s CPU 1.09s WALL ( 1890 calls) cegterg:last : 0.22s CPU 0.51s WALL ( 675 calls) Called by h_psi: h_psi:vloc : 45.69s CPU 46.82s WALL ( 2610 calls) h_psi:vnl : 7.86s CPU 8.39s WALL ( 2610 calls) add_vuspsi : 3.78s CPU 4.70s WALL ( 2610 calls) General routines calbec : 5.50s CPU 4.88s WALL ( 3285 calls) fft : 0.16s CPU 0.22s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 53.59s CPU 53.69s WALL ( 378548 calls) interpolate : 0.07s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 48.22s CPU 38.68s WALL ( 379152 calls) PWSCF : 1m43.87s CPU 1m47.66s WALL This run was terminated on: 16:16:37 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=