Program PWSCF v.5.1.1 starts on 21Jul2015 at 5:18:33 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 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 19 15 4 661 445 70 Max 20 16 5 668 458 77 Sum 949 737 221 31959 21613 3485 bravais-lattice index = 14 lattice parameter (alat) = 7.0659 a.u. unit-cell volume = 513.9890 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 7.065896 celldm(2)= 1.000000 celldm(3)= 1.456977 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.001740 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.001740 0.999998 0.000000 ) a(3) = ( 0.000000 0.000000 1.456977 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.001740 -0.000000 ) b(2) = ( 0.000000 1.000002 -0.000000 ) b(3) = ( 0.000000 0.000000 0.686353 ) 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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.4991301 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4999992 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.4991301 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4999992 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 75 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1372705), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2745410), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428574 -0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428574 0.1372705), wk = 0.0163265 k( 6) = ( 0.0000000 0.1428574 0.2745410), wk = 0.0163265 k( 7) = ( 0.0000000 0.2857147 -0.0000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.2857147 0.1372705), wk = 0.0163265 k( 9) = ( 0.0000000 0.2857147 0.2745410), wk = 0.0163265 k( 10) = ( 0.0000000 0.4285721 -0.0000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.4285721 0.1372705), wk = 0.0163265 k( 12) = ( 0.0000000 0.4285721 0.2745410), wk = 0.0163265 k( 13) = ( 0.1428571 0.0002485 -0.0000000), wk = 0.0081633 k( 14) = ( 0.1428571 0.0002485 0.1372705), wk = 0.0163265 k( 15) = ( 0.1428571 0.0002485 0.2745410), wk = 0.0163265 k( 16) = ( 0.1428571 0.1431059 -0.0000000), wk = 0.0081633 k( 17) = ( 0.1428571 0.1431059 0.1372705), wk = 0.0163265 k( 18) = ( 0.1428571 0.1431059 0.2745410), wk = 0.0163265 k( 19) = ( 0.1428571 0.2859633 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.2859633 0.1372705), wk = 0.0163265 k( 21) = ( 0.1428571 0.2859633 0.2745410), wk = 0.0163265 k( 22) = ( 0.1428571 0.4288206 -0.0000000), wk = 0.0081633 k( 23) = ( 0.1428571 0.4288206 0.1372705), wk = 0.0163265 k( 24) = ( 0.1428571 0.4288206 0.2745410), wk = 0.0163265 k( 25) = ( 0.1428571 -0.4283235 0.0000000), wk = 0.0081633 k( 26) = ( 0.1428571 -0.4283235 0.1372705), wk = 0.0163265 k( 27) = ( 0.1428571 -0.4283235 0.2745410), wk = 0.0163265 k( 28) = ( 0.1428571 -0.2854662 0.0000000), wk = 0.0081633 k( 29) = ( 0.1428571 -0.2854662 0.1372705), wk = 0.0163265 k( 30) = ( 0.1428571 -0.2854662 0.2745410), wk = 0.0163265 k( 31) = ( 0.1428571 -0.1426088 0.0000000), wk = 0.0081633 k( 32) = ( 0.1428571 -0.1426088 0.1372705), wk = 0.0163265 k( 33) = ( 0.1428571 -0.1426088 0.2745410), wk = 0.0163265 k( 34) = ( 0.2857143 0.0004971 -0.0000000), wk = 0.0081633 k( 35) = ( 0.2857143 0.0004971 0.1372705), wk = 0.0163265 k( 36) = ( 0.2857143 0.0004971 0.2745410), wk = 0.0163265 k( 37) = ( 0.2857143 0.1433545 -0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 0.1433545 0.1372705), wk = 0.0163265 k( 39) = ( 0.2857143 0.1433545 0.2745410), wk = 0.0163265 k( 40) = ( 0.2857143 0.2862118 -0.0000000), wk = 0.0081633 k( 41) = ( 0.2857143 0.2862118 0.1372705), wk = 0.0163265 k( 42) = ( 0.2857143 0.2862118 0.2745410), wk = 0.0163265 k( 43) = ( 0.2857143 0.4290692 -0.0000000), wk = 0.0081633 k( 44) = ( 0.2857143 0.4290692 0.1372705), wk = 0.0163265 k( 45) = ( 0.2857143 0.4290692 0.2745410), wk = 0.0163265 k( 46) = ( 0.2857143 -0.4280750 0.0000000), wk = 0.0081633 k( 47) = ( 0.2857143 -0.4280750 0.1372705), wk = 0.0163265 k( 48) = ( 0.2857143 -0.4280750 0.2745410), wk = 0.0163265 k( 49) = ( 0.2857143 -0.2852176 0.0000000), wk = 0.0081633 k( 50) = ( 0.2857143 -0.2852176 0.1372705), wk = 0.0163265 k( 51) = ( 0.2857143 -0.2852176 0.2745410), wk = 0.0163265 k( 52) = ( 0.2857143 -0.1423603 -0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 -0.1423603 0.1372705), wk = 0.0163265 k( 54) = ( 0.2857143 -0.1423603 0.2745410), wk = 0.0163265 k( 55) = ( 0.4285714 0.0007456 -0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 0.0007456 0.1372705), wk = 0.0163265 k( 57) = ( 0.4285714 0.0007456 0.2745410), wk = 0.0163265 k( 58) = ( 0.4285714 0.1436030 -0.0000000), wk = 0.0081633 k( 59) = ( 0.4285714 0.1436030 0.1372705), wk = 0.0163265 k( 60) = ( 0.4285714 0.1436030 0.2745410), wk = 0.0163265 k( 61) = ( 0.4285714 0.2864604 -0.0000000), wk = 0.0081633 k( 62) = ( 0.4285714 0.2864604 0.1372705), wk = 0.0163265 k( 63) = ( 0.4285714 0.2864604 0.2745410), wk = 0.0163265 k( 64) = ( 0.4285714 0.4293177 -0.0000000), wk = 0.0081633 k( 65) = ( 0.4285714 0.4293177 0.1372705), wk = 0.0163265 k( 66) = ( 0.4285714 0.4293177 0.2745410), wk = 0.0163265 k( 67) = ( 0.4285714 -0.4278264 0.0000000), wk = 0.0081633 k( 68) = ( 0.4285714 -0.4278264 0.1372705), wk = 0.0163265 k( 69) = ( 0.4285714 -0.4278264 0.2745410), wk = 0.0163265 k( 70) = ( 0.4285714 -0.2849691 -0.0000000), wk = 0.0081633 k( 71) = ( 0.4285714 -0.2849691 0.1372705), wk = 0.0163265 k( 72) = ( 0.4285714 -0.2849691 0.2745410), wk = 0.0163265 k( 73) = ( 0.4285714 -0.1421117 -0.0000000), wk = 0.0081633 k( 74) = ( 0.4285714 -0.1421117 0.1372705), wk = 0.0163265 k( 75) = ( 0.4285714 -0.1421117 0.2745410), wk = 0.0163265 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0163265 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0163265 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0163265 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0163265 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0163265 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0163265 k( 13) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0081633 k( 14) = ( 0.1428571 0.0000000 0.2000000), wk = 0.0163265 k( 15) = ( 0.1428571 0.0000000 0.4000000), wk = 0.0163265 k( 16) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0081633 k( 17) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0163265 k( 18) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0163265 k( 19) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0163265 k( 21) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0163265 k( 22) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0081633 k( 23) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0163265 k( 24) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0163265 k( 25) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0081633 k( 26) = ( 0.1428571 -0.4285714 0.2000000), wk = 0.0163265 k( 27) = ( 0.1428571 -0.4285714 0.4000000), wk = 0.0163265 k( 28) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0081633 k( 29) = ( 0.1428571 -0.2857143 0.2000000), wk = 0.0163265 k( 30) = ( 0.1428571 -0.2857143 0.4000000), wk = 0.0163265 k( 31) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0081633 k( 32) = ( 0.1428571 -0.1428571 0.2000000), wk = 0.0163265 k( 33) = ( 0.1428571 -0.1428571 0.4000000), wk = 0.0163265 k( 34) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0081633 k( 35) = ( 0.2857143 0.0000000 0.2000000), wk = 0.0163265 k( 36) = ( 0.2857143 0.0000000 0.4000000), wk = 0.0163265 k( 37) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 0.1428571 0.2000000), wk = 0.0163265 k( 39) = ( 0.2857143 0.1428571 0.4000000), wk = 0.0163265 k( 40) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0081633 k( 41) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0163265 k( 42) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0163265 k( 43) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0081633 k( 44) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0163265 k( 45) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0163265 k( 46) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0081633 k( 47) = ( 0.2857143 -0.4285714 0.2000000), wk = 0.0163265 k( 48) = ( 0.2857143 -0.4285714 0.4000000), wk = 0.0163265 k( 49) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0081633 k( 50) = ( 0.2857143 -0.2857143 0.2000000), wk = 0.0163265 k( 51) = ( 0.2857143 -0.2857143 0.4000000), wk = 0.0163265 k( 52) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 -0.1428571 0.2000000), wk = 0.0163265 k( 54) = ( 0.2857143 -0.1428571 0.4000000), wk = 0.0163265 k( 55) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 0.0000000 0.2000000), wk = 0.0163265 k( 57) = ( 0.4285714 0.0000000 0.4000000), wk = 0.0163265 k( 58) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0081633 k( 59) = ( 0.4285714 0.1428571 0.2000000), wk = 0.0163265 k( 60) = ( 0.4285714 0.1428571 0.4000000), wk = 0.0163265 k( 61) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0081633 k( 62) = ( 0.4285714 0.2857143 0.2000000), wk = 0.0163265 k( 63) = ( 0.4285714 0.2857143 0.4000000), wk = 0.0163265 k( 64) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0081633 k( 65) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0163265 k( 66) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0163265 k( 67) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0081633 k( 68) = ( 0.4285714 -0.4285714 0.2000000), wk = 0.0163265 k( 69) = ( 0.4285714 -0.4285714 0.4000000), wk = 0.0163265 k( 70) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0081633 k( 71) = ( 0.4285714 -0.2857143 0.2000000), wk = 0.0163265 k( 72) = ( 0.4285714 -0.2857143 0.4000000), wk = 0.0163265 k( 73) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0081633 k( 74) = ( 0.4285714 -0.1428571 0.2000000), wk = 0.0163265 k( 75) = ( 0.4285714 -0.1428571 0.4000000), wk = 0.0163265 Dense grid: 31959 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 21613 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 128, 36) NL pseudopotentials 0.09 Mb ( 64, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 668) G-vector shells 0.00 Mb ( 344) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 128, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 27.99878, renormalised to 28.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 40.1 secs per-process dynamical memory: 32.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 50.6 secs total energy = -163.11088152 Ry Harris-Foulkes estimate = -163.66204822 Ry estimated scf accuracy < 1.18279577 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-03, avg # of iterations = 2.3 total cpu time spent up to now is 58.6 secs total energy = -163.26186067 Ry Harris-Foulkes estimate = -163.87337276 Ry estimated scf accuracy < 3.04639441 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-03, avg # of iterations = 2.1 total cpu time spent up to now is 65.2 secs total energy = -163.49490657 Ry Harris-Foulkes estimate = -163.51514921 Ry estimated scf accuracy < 0.04877721 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 3.2 total cpu time spent up to now is 74.2 secs total energy = -163.50318778 Ry Harris-Foulkes estimate = -163.51584324 Ry estimated scf accuracy < 0.06229418 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 1.0 total cpu time spent up to now is 79.5 secs total energy = -163.51016004 Ry Harris-Foulkes estimate = -163.51085143 Ry estimated scf accuracy < 0.00403291 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 1.7 total cpu time spent up to now is 85.3 secs total energy = -163.51047647 Ry Harris-Foulkes estimate = -163.51055809 Ry estimated scf accuracy < 0.00037769 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 3.0 total cpu time spent up to now is 92.6 secs total energy = -163.51055841 Ry Harris-Foulkes estimate = -163.51056719 Ry estimated scf accuracy < 0.00004699 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 1.5 total cpu time spent up to now is 98.1 secs total energy = -163.51055862 Ry Harris-Foulkes estimate = -163.51056210 Ry estimated scf accuracy < 0.00001431 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.11E-08, avg # of iterations = 2.2 total cpu time spent up to now is 104.5 secs total energy = -163.51056152 Ry Harris-Foulkes estimate = -163.51056198 Ry estimated scf accuracy < 0.00000446 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 1.1 total cpu time spent up to now is 109.8 secs total energy = -163.51056129 Ry Harris-Foulkes estimate = -163.51056172 Ry estimated scf accuracy < 0.00000230 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 115.0 secs total energy = -163.51056150 Ry Harris-Foulkes estimate = -163.51056150 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-11, avg # of iterations = 4.0 total cpu time spent up to now is 126.0 secs total energy = -163.51056152 Ry Harris-Foulkes estimate = -163.51056152 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-11, avg # of iterations = 1.1 total cpu time spent up to now is 131.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2743 PWs) bands (ev): -7.8898 -7.8898 -5.7608 -5.7608 1.0841 1.0841 1.9058 1.9058 2.1353 2.1353 3.9310 3.9310 5.5151 5.5151 5.5174 5.5174 5.9205 5.9205 6.3150 6.3150 6.5839 6.5839 6.7275 6.7275 6.9817 6.9817 7.1329 7.1329 7.8128 7.8128 8.4761 8.4761 9.0226 9.0226 9.9257 9.9257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1373 ( 2718 PWs) bands (ev): -7.8192 -7.8192 -5.9023 -5.9023 1.3785 1.3785 1.9527 1.9527 2.1655 2.1655 3.9199 3.9199 5.1275 5.1275 5.5041 5.5041 5.8663 5.8663 6.0887 6.0887 6.3681 6.3681 6.7595 6.7595 6.9723 6.9723 7.1371 7.1371 7.8121 7.8121 8.4788 8.4788 9.2676 9.2676 10.3159 10.3159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2745 ( 2690 PWs) bands (ev): -7.6829 -7.6829 -6.1469 -6.1469 1.9272 1.9272 2.0923 2.0923 2.2218 2.2218 3.9255 3.9255 4.3279 4.3279 5.4859 5.4859 5.7214 5.7214 5.9109 5.9109 6.0843 6.0843 6.7796 6.7796 6.9144 6.9144 7.1393 7.1393 7.8107 7.8107 8.4816 8.4816 9.6217 9.6217 10.8902 10.8902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 2725 PWs) bands (ev): -7.7649 -7.7649 -5.8222 -5.8222 1.2421 1.2421 1.8917 1.8917 2.2054 2.2054 3.8183 3.8183 4.9802 4.9802 5.4046 5.4046 5.4727 5.4727 6.0602 6.0602 6.8895 6.8895 7.0137 7.0137 7.1665 7.1665 7.3839 7.3839 7.7648 7.7648 8.2262 8.2262 8.2832 8.2832 9.6616 9.6616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1373 ( 2720 PWs) bands (ev): -7.6979 -7.6979 -5.9447 -5.9447 1.4236 1.4236 1.9894 1.9894 2.2408 2.2408 3.7788 3.7788 4.8412 4.8412 5.0386 5.0386 5.4868 5.4868 6.1129 6.1129 6.7323 6.7323 6.9637 6.9637 7.0553 7.0553 7.5001 7.5001 7.7559 7.7559 8.2298 8.2298 8.5210 8.5210 9.8551 9.8551 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2745 ( 2708 PWs) bands (ev): -7.5687 -7.5687 -6.1597 -6.1597 1.7447 1.7447 2.1659 2.1659 2.3075 2.3075 3.7704 3.7704 4.3778 4.3778 4.7531 4.7531 5.4059 5.4059 6.1157 6.1157 6.5599 6.5599 6.8512 6.8512 7.0531 7.0531 7.5305 7.5305 7.7512 7.7512 8.2171 8.2171 8.8774 8.8774 10.1472 10.1472 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 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 2712 PWs) bands (ev): -7.4165 -7.4165 -6.0325 -6.0325 1.6721 1.6721 1.8534 1.8534 2.5386 2.5386 3.2596 3.2596 4.2819 4.2819 4.4574 4.4574 5.4567 5.4567 6.1269 6.1269 6.8180 6.8180 7.1352 7.1352 7.2255 7.2255 7.5210 7.5210 7.7313 7.7313 7.9688 7.9688 8.0842 8.0842 9.4429 9.4429 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 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1373 ( 2714 PWs) bands (ev): -7.3617 -7.3617 -6.1055 -6.1055 1.4433 1.4433 2.2023 2.2023 2.5662 2.5662 3.1251 3.1251 4.1598 4.1598 4.4986 4.4986 5.4292 5.4292 6.2050 6.2050 6.8374 6.8374 6.9869 6.9869 7.2655 7.2655 7.5393 7.5393 7.7748 7.7748 7.9077 7.9077 8.2864 8.2864 9.5659 9.5659 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 0.9827 0.9827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2745 ( 2713 PWs) bands (ev): -7.2572 -7.2572 -6.2397 -6.2397 1.3933 1.3933 2.2137 2.2137 2.6084 2.6084 3.2503 3.2503 4.0895 4.0895 4.3427 4.3427 5.3850 5.3850 6.3143 6.3143 6.8593 6.8593 6.8856 6.8856 7.1894 7.1894 7.5662 7.5662 7.6715 7.6715 8.2092 8.2092 8.4265 8.4265 9.7398 9.7398 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 0.8873 0.8873 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 2700 PWs) bands (ev): -6.9248 -6.9248 -6.4190 -6.4190 1.9396 1.9396 2.3448 2.3448 2.5861 2.5861 3.0333 3.0333 3.4339 3.4339 3.6984 3.6984 5.8605 5.8605 6.3979 6.3979 6.5016 6.5016 6.6652 6.6652 7.1248 7.1248 7.1543 7.1543 7.9266 7.9266 8.0585 8.0585 8.6175 8.6175 9.1139 9.1139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1373 ( 2708 PWs) bands (ev): -6.8958 -6.8958 -6.4344 -6.4344 1.5925 1.5925 2.0883 2.0883 2.8875 2.8875 3.1090 3.1090 3.5560 3.5560 3.7983 3.7983 5.8339 5.8339 6.3895 6.3895 6.5540 6.5540 6.7270 6.7270 7.1230 7.1230 7.1611 7.1611 8.0298 8.0298 8.1374 8.1374 8.6459 8.6459 9.1564 9.1564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2745 ( 2718 PWs) bands (ev): -6.8425 -6.8425 -6.4659 -6.4659 1.3196 1.3196 1.7020 1.7020 3.0537 3.0537 3.3519 3.3519 3.6481 3.6481 3.9343 3.9343 5.7961 5.7961 6.3859 6.3859 6.6122 6.6122 6.8131 6.8131 7.1241 7.1241 7.1650 7.1650 8.1617 8.1617 8.3640 8.3640 8.7803 8.7803 9.2212 9.2212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0002-0.0000 ( 2725 PWs) bands (ev): -7.7649 -7.7649 -5.8222 -5.8222 1.2421 1.2421 1.8917 1.8917 2.2054 2.2054 3.8183 3.8183 4.9802 4.9802 5.4046 5.4046 5.4727 5.4727 6.0602 6.0602 6.8895 6.8895 7.0137 7.0137 7.1665 7.1665 7.3839 7.3839 7.7648 7.7648 8.2262 8.2262 8.2832 8.2832 9.6616 9.6616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0002 0.1373 ( 2720 PWs) bands (ev): -7.6979 -7.6979 -5.9447 -5.9447 1.4236 1.4236 1.9894 1.9894 2.2408 2.2408 3.7788 3.7788 4.8412 4.8412 5.0386 5.0386 5.4868 5.4868 6.1129 6.1129 6.7323 6.7323 6.9637 6.9637 7.0553 7.0553 7.5001 7.5001 7.7559 7.7559 8.2298 8.2298 8.5210 8.5210 9.8551 9.8551 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0002 0.2745 ( 2708 PWs) bands (ev): -7.5687 -7.5687 -6.1597 -6.1597 1.7447 1.7447 2.1659 2.1659 2.3075 2.3075 3.7704 3.7704 4.3778 4.3778 4.7531 4.7531 5.4059 5.4059 6.1157 6.1157 6.5599 6.5599 6.8512 6.8512 7.0531 7.0531 7.5305 7.5305 7.7512 7.7512 8.2171 8.2171 8.8774 8.8774 10.1472 10.1472 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 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1431-0.0000 ( 2719 PWs) bands (ev): -7.7238 -7.7238 -5.7480 -5.7480 1.2779 1.2779 1.7422 1.7422 2.1686 2.1686 3.4754 3.4754 5.2982 5.2982 5.6373 5.6373 5.7863 5.7863 6.3156 6.3156 6.4718 6.4718 6.5908 6.5908 6.8318 6.8318 7.4916 7.4916 7.7302 7.7302 7.7922 7.7922 8.5069 8.5069 9.1768 9.1768 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1431 0.1373 ( 2706 PWs) bands (ev): -7.6618 -7.6618 -5.8632 -5.8632 1.4696 1.4696 1.8037 1.8037 2.2218 2.2218 3.4305 3.4305 5.1286 5.1286 5.2806 5.2806 5.8595 5.8595 6.1989 6.1989 6.3278 6.3278 6.6392 6.6392 6.7922 6.7922 7.6119 7.6119 7.7291 7.7291 7.7930 7.7930 8.7697 8.7697 9.3123 9.3123 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 0.2142 0.2142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1431 0.2745 ( 2720 PWs) bands (ev): -7.5443 -7.5443 -6.0629 -6.0629 1.8099 1.8099 1.9627 1.9627 2.2382 2.2382 3.4553 3.4553 4.5865 4.5865 4.9800 4.9800 5.8550 5.8550 6.0861 6.0861 6.1538 6.1538 6.6731 6.6731 6.7790 6.7790 7.6972 7.6972 7.7420 7.7420 7.7957 7.7957 9.1620 9.1620 9.5082 9.5082 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2860-0.0000 ( 2707 PWs) bands (ev): -7.4669 -7.4669 -5.8296 -5.8296 1.5146 1.5146 1.6766 1.6766 2.3434 2.3434 3.0396 3.0396 4.7417 4.7417 5.0020 5.0020 5.8710 5.8710 6.2275 6.2275 6.4479 6.4479 6.8398 6.8398 6.9130 6.9130 7.2602 7.2602 7.6869 7.6869 7.8877 7.8877 8.0940 8.0940 9.2970 9.2970 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2860 0.1373 ( 2709 PWs) bands (ev): -7.4177 -7.4177 -5.9045 -5.9045 1.4056 1.4056 1.9356 1.9356 2.3886 2.3886 2.9739 2.9739 4.5270 4.5270 4.9450 4.9450 5.9421 5.9421 6.2122 6.2122 6.4446 6.4446 6.7107 6.7107 6.8001 6.8001 7.2321 7.2321 7.6622 7.6622 8.0883 8.0883 8.3491 8.3491 9.3903 9.3903 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 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2860 0.2745 ( 2714 PWs) bands (ev): -7.3271 -7.3271 -6.0361 -6.0361 1.4441 1.4441 2.1126 2.1126 2.3249 2.3249 3.1068 3.1068 4.3155 4.3155 4.6545 4.6545 6.0208 6.0208 6.1975 6.1975 6.4472 6.4472 6.5426 6.5426 6.6686 6.6686 7.2190 7.2190 7.6353 7.6353 8.3872 8.3872 8.7225 8.7225 9.4415 9.4415 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 0.0467 0.0467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4288-0.0000 ( 2706 PWs) bands (ev): -7.0659 -7.0659 -6.1374 -6.1374 1.6695 1.6695 2.1766 2.1766 2.5365 2.5365 2.7249 2.7249 3.9118 3.9118 4.1254 4.1254 5.9360 5.9360 6.0948 6.0948 6.3515 6.3515 6.8133 6.8133 7.1482 7.1482 7.2237 7.2237 7.7584 7.7584 7.8873 7.8873 8.3654 8.3654 9.3270 9.3270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4288 0.1373 ( 2706 PWs) bands (ev): -7.0408 -7.0408 -6.1551 -6.1551 1.4446 1.4446 2.2094 2.2094 2.5623 2.5623 2.7950 2.7950 3.8175 3.8175 4.2688 4.2688 5.9061 5.9061 6.1855 6.1855 6.3331 6.3331 6.7986 6.7986 7.0693 7.0693 7.2200 7.2200 7.6960 7.6960 8.1275 8.1275 8.5009 8.5009 9.3390 9.3390 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4288 0.2745 ( 2705 PWs) bands (ev): -6.9970 -6.9970 -6.1870 -6.1870 1.2932 1.2932 1.8636 1.8636 2.7039 2.7039 3.0544 3.0544 3.8340 3.8340 4.2581 4.2581 5.8856 5.8856 6.2290 6.2290 6.3910 6.3910 6.7757 6.7757 7.0194 7.0194 7.1367 7.1367 7.6276 7.6276 8.5442 8.5442 8.8313 8.8313 9.1900 9.1900 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 0.0795 0.0795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4283 0.0000 ( 2702 PWs) bands (ev): -6.6313 -6.6313 -6.6284 -6.6284 2.1741 2.1741 2.2340 2.2340 2.7794 2.7794 2.9504 2.9504 3.2300 3.2300 3.5827 3.5827 5.2755 5.2755 6.2380 6.2380 6.7239 6.7239 6.8068 6.8068 7.0353 7.0353 7.2834 7.2834 7.8648 7.8648 8.0274 8.0274 8.9247 8.9247 8.9988 8.9988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4283 0.1373 ( 2707 PWs) bands (ev): -6.6607 -6.6607 -6.5817 -6.5817 1.8793 1.8793 1.9552 1.9552 2.8417 2.8417 3.1861 3.1861 3.3506 3.3506 3.7078 3.7078 5.2542 5.2542 6.3229 6.3229 6.7124 6.7124 6.8496 6.8496 7.0380 7.0380 7.2951 7.2951 7.9304 7.9304 8.1489 8.1489 8.6971 8.6971 9.1972 9.1972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4283 0.2745 ( 2708 PWs) bands (ev): -6.6714 -6.6714 -6.5426 -6.5426 1.5434 1.5434 1.6762 1.6762 2.9414 2.9414 3.1937 3.1937 3.6525 3.6525 3.8476 3.8476 5.2248 5.2248 6.4416 6.4416 6.7553 6.7553 6.8553 6.8553 7.0469 7.0469 7.3169 7.3169 7.9785 7.9785 8.4757 8.4757 8.6013 8.6013 9.2386 9.2386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2855 0.0000 ( 2709 PWs) bands (ev): -7.1584 -7.1584 -6.2560 -6.2560 2.0089 2.0089 2.1656 2.1656 2.6248 2.6248 3.2532 3.2532 3.7788 3.7788 3.9766 3.9766 4.6971 4.6971 6.3185 6.3185 6.6596 6.6596 7.2187 7.2187 7.2899 7.2899 7.3394 7.3394 7.7429 7.7429 8.1672 8.1672 8.4378 8.4378 9.3488 9.3488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2855 0.1373 ( 2708 PWs) bands (ev): -7.1058 -7.1058 -6.3110 -6.3110 1.7143 1.7143 2.3963 2.3963 2.6360 2.6360 3.1802 3.1802 3.7395 3.7395 4.0646 4.0646 4.6763 4.6763 6.3881 6.3881 6.7363 6.7363 7.2168 7.2168 7.3186 7.3186 7.3764 7.3764 7.8317 7.8317 8.2039 8.2039 8.3524 8.3524 9.3666 9.3666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2855 0.2745 ( 2713 PWs) bands (ev): -6.9995 -6.9995 -6.4216 -6.4216 1.5391 1.5391 2.3750 2.3750 2.5643 2.5643 3.3273 3.3273 3.6931 3.6931 4.1191 4.1191 4.6375 4.6375 6.4876 6.4876 6.8365 6.8365 7.2073 7.2073 7.3401 7.3401 7.5231 7.5231 7.9315 7.9315 8.0929 8.0929 8.5216 8.5216 9.2831 9.2831 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1426 0.0000 ( 2715 PWs) bands (ev): -7.5666 -7.5666 -5.9916 -5.9916 1.5079 1.5079 2.1191 2.1191 2.2390 2.2390 4.1493 4.1493 4.3032 4.3032 4.5958 4.5958 4.7517 4.7517 6.0393 6.0393 7.1909 7.1909 7.2647 7.2647 7.4586 7.4586 7.5429 7.5429 7.8118 7.8118 7.8390 7.8390 8.1749 8.1749 9.3122 9.3122 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 0.9775 0.9775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1426 0.1373 ( 2710 PWs) bands (ev): -7.5018 -7.5018 -6.0904 -6.0904 1.5544 1.5544 2.1911 2.1911 2.3374 2.3374 4.1119 4.1119 4.2095 4.2095 4.3887 4.3887 4.6774 4.6774 6.1426 6.1426 7.1294 7.1294 7.2124 7.2124 7.3911 7.3911 7.6521 7.6521 7.7184 7.7184 8.0869 8.0869 8.2696 8.2696 9.3418 9.3418 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 0.0141 0.0141 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1426 0.2745 ( 2716 PWs) bands (ev): -7.3748 -7.3748 -6.2712 -6.2712 1.6964 1.6964 2.2685 2.2685 2.4395 2.4395 4.0166 4.0166 4.1523 4.1523 4.2406 4.2406 4.4121 4.4121 6.2474 6.2474 7.0360 7.0360 7.2161 7.2161 7.2656 7.2656 7.6388 7.6388 7.9604 7.9604 8.1877 8.1877 8.3423 8.3423 9.4981 9.4981 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 0.0366 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0005-0.0000 ( 2712 PWs) bands (ev): -7.4165 -7.4165 -6.0325 -6.0325 1.6721 1.6721 1.8534 1.8534 2.5386 2.5386 3.2596 3.2596 4.2819 4.2819 4.4574 4.4574 5.4567 5.4567 6.1269 6.1269 6.8180 6.8180 7.1352 7.1352 7.2255 7.2255 7.5210 7.5210 7.7313 7.7313 7.9688 7.9688 8.0842 8.0842 9.4429 9.4429 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 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0005 0.1373 ( 2714 PWs) bands (ev): -7.3617 -7.3617 -6.1055 -6.1055 1.4433 1.4433 2.2023 2.2023 2.5662 2.5662 3.1251 3.1251 4.1598 4.1598 4.4986 4.4986 5.4292 5.4292 6.2050 6.2050 6.8374 6.8374 6.9869 6.9869 7.2655 7.2655 7.5393 7.5393 7.7748 7.7748 7.9077 7.9077 8.2864 8.2864 9.5659 9.5659 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 0.9827 0.9827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0005 0.2745 ( 2713 PWs) bands (ev): -7.2572 -7.2572 -6.2397 -6.2397 1.3933 1.3933 2.2137 2.2137 2.6084 2.6084 3.2503 3.2503 4.0895 4.0895 4.3427 4.3427 5.3850 5.3850 6.3143 6.3143 6.8593 6.8593 6.8856 6.8856 7.1894 7.1894 7.5662 7.5662 7.6715 7.6715 8.2092 8.2092 8.4265 8.4265 9.7398 9.7398 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 0.8873 0.8873 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1434-0.0000 ( 2707 PWs) bands (ev): -7.4669 -7.4669 -5.8296 -5.8296 1.5146 1.5146 1.6766 1.6766 2.3434 2.3434 3.0396 3.0396 4.7417 4.7417 5.0020 5.0020 5.8710 5.8710 6.2275 6.2275 6.4479 6.4479 6.8398 6.8398 6.9130 6.9130 7.2602 7.2602 7.6869 7.6869 7.8877 7.8877 8.0940 8.0940 9.2970 9.2970 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1434 0.1373 ( 2709 PWs) bands (ev): -7.4177 -7.4177 -5.9045 -5.9045 1.4056 1.4056 1.9356 1.9356 2.3886 2.3886 2.9739 2.9739 4.5270 4.5270 4.9450 4.9450 5.9421 5.9421 6.2122 6.2122 6.4446 6.4446 6.7107 6.7107 6.8001 6.8001 7.2321 7.2321 7.6622 7.6622 8.0883 8.0883 8.3491 8.3491 9.3903 9.3903 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 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1434 0.2745 ( 2714 PWs) bands (ev): -7.3271 -7.3271 -6.0361 -6.0361 1.4441 1.4441 2.1126 2.1126 2.3249 2.3249 3.1068 3.1068 4.3155 4.3155 4.6545 4.6545 6.0208 6.0208 6.1975 6.1975 6.4472 6.4472 6.5426 6.5426 6.6686 6.6686 7.2190 7.2190 7.6353 7.6353 8.3872 8.3872 8.7225 8.7225 9.4415 9.4415 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 0.0467 0.0467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2862-0.0000 ( 2705 PWs) bands (ev): -7.3305 -7.3305 -5.7266 -5.7266 1.3046 1.3046 1.7689 1.7689 2.2978 2.2978 2.7776 2.7776 4.8861 4.8861 5.1530 5.1530 5.7135 5.7135 5.9445 5.9445 6.3646 6.3646 6.7021 6.7021 6.7838 6.7838 6.9227 6.9227 7.6665 7.6665 8.1883 8.1883 8.4799 8.4799 8.8797 8.8797 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 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2862 0.1373 ( 2705 PWs) bands (ev): -7.2936 -7.2936 -5.7815 -5.7815 1.3809 1.3809 1.7800 1.7800 2.3630 2.3630 2.7667 2.7667 4.6524 4.6524 5.0030 5.0030 5.7292 5.7292 5.9797 5.9797 6.3398 6.3398 6.6105 6.6105 6.6873 6.6873 6.9323 6.9323 7.6478 7.6478 8.2573 8.2573 8.8562 8.8562 9.0135 9.0135 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 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2862 0.2745 ( 2700 PWs) bands (ev): -7.2279 -7.2279 -5.8758 -5.8758 1.5232 1.5232 1.8774 1.8774 2.2290 2.2290 2.9497 2.9497 4.2834 4.2834 4.7358 4.7358 5.7402 5.7402 6.0162 6.0162 6.3095 6.3095 6.5004 6.5004 6.5643 6.5643 6.9432 6.9432 7.6281 7.6281 8.6627 8.6627 9.0250 9.0250 9.1883 9.1883 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 0.0769 0.0769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4291-0.0000 ( 2693 PWs) bands (ev): -7.0708 -7.0708 -5.8517 -5.8517 1.2739 1.2739 2.0883 2.0883 2.4694 2.4694 2.5185 2.5185 4.3987 4.3987 4.5584 4.5584 5.5216 5.5216 5.7475 5.7475 6.3635 6.3635 6.7274 6.7274 7.0396 7.0396 7.0789 7.0789 7.6407 7.6407 8.1828 8.1828 8.8147 8.8147 9.1555 9.1555 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 0.0317 0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4291 0.1373 ( 2698 PWs) bands (ev): -7.0533 -7.0533 -5.8667 -5.8667 1.2879 1.2879 2.0996 2.0996 2.3751 2.3751 2.6383 2.6383 4.1265 4.1265 4.5973 4.5973 5.5178 5.5178 5.8208 5.8208 6.3510 6.3510 6.7211 6.7211 6.9150 6.9150 6.9993 6.9993 7.6244 7.6244 8.3403 8.3403 8.8331 8.8331 9.3962 9.3962 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 0.0981 0.0981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4291 0.2745 ( 2703 PWs) bands (ev): -7.0238 -7.0238 -5.8922 -5.8922 1.3435 1.3435 2.0869 2.0869 2.2136 2.2136 2.8543 2.8543 3.9143 3.9143 4.4344 4.4344 5.5219 5.5219 5.9068 5.9068 6.3203 6.3203 6.6910 6.6910 6.7608 6.7608 6.9240 6.9240 7.6085 7.6085 8.6035 8.6035 8.9585 8.9585 9.4054 9.4054 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 0.2603 0.2603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4281 0.0000 ( 2693 PWs) bands (ev): -6.7712 -6.7712 -6.2334 -6.2334 1.7382 1.7382 2.2976 2.2976 2.5346 2.5346 2.7866 2.7866 3.5590 3.5590 3.9317 3.9317 5.0701 5.0701 5.8393 5.8393 6.5116 6.5116 6.8908 6.8908 7.0812 7.0812 7.4281 7.4281 7.6376 7.6376 7.8724 7.8724 9.1796 9.1796 9.6131 9.6131 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 0.0398 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4281 0.1373 ( 2702 PWs) bands (ev): -6.7818 -6.7818 -6.2060 -6.2060 1.6732 1.6732 2.2257 2.2257 2.4879 2.4879 2.7719 2.7719 3.5034 3.5034 4.0713 4.0713 5.0587 5.0587 5.9462 5.9462 6.5414 6.5414 6.8808 6.8808 7.0473 7.0473 7.3423 7.3423 7.5898 7.5898 8.1389 8.1389 8.8369 8.8369 9.7147 9.7147 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 0.5804 0.5804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4281 0.2745 ( 2702 PWs) bands (ev): -6.7970 -6.7970 -6.1632 -6.1632 1.6237 1.6237 1.9353 1.9353 2.5242 2.5242 2.7535 2.7535 3.6969 3.6969 3.9989 3.9989 5.0546 5.0546 6.1101 6.1101 6.5974 6.5974 6.8560 6.8560 7.0018 7.0018 7.2062 7.2062 7.5719 7.5719 8.4353 8.4353 8.6595 8.6595 9.5575 9.5575 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 0.8377 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2852 0.0000 ( 2717 PWs) bands (ev): -6.7280 -6.7280 -6.4955 -6.4955 2.2517 2.2517 2.5812 2.5812 2.6724 2.6724 2.7952 2.7952 3.1757 3.1757 3.6825 3.6825 4.6941 4.6941 6.2076 6.2076 6.6559 6.6559 6.7466 6.7466 7.2043 7.2043 7.4298 7.4298 7.7754 7.7754 7.9014 7.9014 8.8459 8.8459 9.8914 9.8914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2852 0.1373 ( 2706 PWs) bands (ev): -6.7001 -6.7001 -6.5103 -6.5103 2.1161 2.1161 2.3367 2.3367 2.4885 2.4885 3.0755 3.0755 3.2352 3.2352 3.8088 3.8088 4.6909 4.6909 6.3100 6.3100 6.6937 6.6937 6.8290 6.8290 7.2029 7.2029 7.4353 7.4353 7.7847 7.7847 8.0592 8.0592 8.5958 8.5958 9.7447 9.7447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2852 0.2745 ( 2700 PWs) bands (ev): -6.6344 -6.6344 -6.5549 -6.5549 1.7587 1.7587 2.3000 2.3000 2.5029 2.5029 2.9034 2.9034 3.4667 3.4667 3.9566 3.9566 4.6908 4.6908 6.4788 6.4788 6.7288 6.7288 6.9954 6.9954 7.1963 7.1963 7.4549 7.4549 7.7722 7.7722 8.1965 8.1965 8.5533 8.5533 9.3694 9.3694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1424-0.0000 ( 2709 PWs) bands (ev): -7.1584 -7.1584 -6.2560 -6.2560 2.0089 2.0089 2.1656 2.1656 2.6248 2.6248 3.2532 3.2532 3.7788 3.7788 3.9766 3.9766 4.6971 4.6971 6.3185 6.3185 6.6596 6.6596 7.2187 7.2187 7.2899 7.2899 7.3394 7.3394 7.7429 7.7429 8.1672 8.1672 8.4378 8.4378 9.3488 9.3488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1424 0.1373 ( 2708 PWs) bands (ev): -7.1058 -7.1058 -6.3110 -6.3110 1.7143 1.7143 2.3963 2.3963 2.6360 2.6360 3.1802 3.1802 3.7395 3.7395 4.0646 4.0646 4.6763 4.6763 6.3881 6.3881 6.7363 6.7363 7.2168 7.2168 7.3186 7.3186 7.3764 7.3764 7.8317 7.8317 8.2039 8.2039 8.3524 8.3524 9.3666 9.3666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1424 0.2745 ( 2713 PWs) bands (ev): -6.9995 -6.9995 -6.4216 -6.4216 1.5391 1.5391 2.3750 2.3750 2.5643 2.5643 3.3273 3.3273 3.6931 3.6931 4.1191 4.1191 4.6375 4.6375 6.4876 6.4876 6.8365 6.8365 7.2073 7.2073 7.3401 7.3401 7.5231 7.5231 7.9315 7.9315 8.0929 8.0929 8.5216 8.5216 9.2831 9.2831 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0007-0.0000 ( 2700 PWs) bands (ev): -6.9248 -6.9248 -6.4190 -6.4190 1.9396 1.9396 2.3448 2.3448 2.5861 2.5861 3.0333 3.0333 3.4339 3.4339 3.6984 3.6984 5.8605 5.8605 6.3979 6.3979 6.5016 6.5016 6.6652 6.6652 7.1248 7.1248 7.1543 7.1543 7.9266 7.9266 8.0585 8.0585 8.6175 8.6175 9.1139 9.1139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0007 0.1373 ( 2708 PWs) bands (ev): -6.8958 -6.8958 -6.4344 -6.4344 1.5925 1.5925 2.0883 2.0883 2.8875 2.8875 3.1090 3.1090 3.5560 3.5560 3.7983 3.7983 5.8339 5.8339 6.3895 6.3895 6.5540 6.5540 6.7270 6.7270 7.1230 7.1230 7.1611 7.1611 8.0298 8.0298 8.1374 8.1374 8.6459 8.6459 9.1564 9.1564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0007 0.2745 ( 2718 PWs) bands (ev): -6.8425 -6.8425 -6.4659 -6.4659 1.3196 1.3196 1.7020 1.7020 3.0537 3.0537 3.3519 3.3519 3.6481 3.6481 3.9343 3.9343 5.7961 5.7961 6.3859 6.3859 6.6122 6.6122 6.8131 6.8131 7.1241 7.1241 7.1650 7.1650 8.1617 8.1617 8.3640 8.3640 8.7803 8.7803 9.2212 9.2212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1436-0.0000 ( 2706 PWs) bands (ev): -7.0659 -7.0659 -6.1374 -6.1374 1.6695 1.6695 2.1766 2.1766 2.5365 2.5365 2.7249 2.7249 3.9118 3.9118 4.1254 4.1254 5.9360 5.9360 6.0948 6.0948 6.3515 6.3515 6.8133 6.8133 7.1482 7.1482 7.2237 7.2237 7.7584 7.7584 7.8873 7.8873 8.3654 8.3654 9.3270 9.3270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1436 0.1373 ( 2706 PWs) bands (ev): -7.0408 -7.0408 -6.1551 -6.1551 1.4446 1.4446 2.2094 2.2094 2.5623 2.5623 2.7950 2.7950 3.8175 3.8175 4.2688 4.2688 5.9061 5.9061 6.1855 6.1855 6.3331 6.3331 6.7986 6.7986 7.0693 7.0693 7.2200 7.2200 7.6960 7.6960 8.1275 8.1275 8.5009 8.5009 9.3390 9.3390 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1436 0.2745 ( 2705 PWs) bands (ev): -6.9970 -6.9970 -6.1870 -6.1870 1.2932 1.2932 1.8636 1.8636 2.7039 2.7039 3.0544 3.0544 3.8340 3.8340 4.2581 4.2581 5.8856 5.8856 6.2290 6.2290 6.3910 6.3910 6.7757 6.7757 7.0194 7.0194 7.1367 7.1367 7.6276 7.6276 8.5442 8.5442 8.8313 8.8313 9.1900 9.1900 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 0.0795 0.0795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2865-0.0000 ( 2693 PWs) bands (ev): -7.0708 -7.0708 -5.8517 -5.8517 1.2739 1.2739 2.0883 2.0883 2.4694 2.4694 2.5185 2.5185 4.3987 4.3987 4.5584 4.5584 5.5216 5.5216 5.7475 5.7475 6.3635 6.3635 6.7274 6.7274 7.0396 7.0396 7.0789 7.0789 7.6407 7.6407 8.1828 8.1828 8.8147 8.8147 9.1555 9.1555 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 0.0317 0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2865 0.1373 ( 2698 PWs) bands (ev): -7.0533 -7.0533 -5.8667 -5.8667 1.2879 1.2879 2.0996 2.0996 2.3751 2.3751 2.6383 2.6383 4.1265 4.1265 4.5973 4.5973 5.5178 5.5178 5.8208 5.8208 6.3510 6.3510 6.7211 6.7211 6.9150 6.9150 6.9993 6.9993 7.6244 7.6244 8.3403 8.3403 8.8331 8.8331 9.3962 9.3962 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 0.0981 0.0981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2865 0.2745 ( 2703 PWs) bands (ev): -7.0238 -7.0238 -5.8922 -5.8922 1.3435 1.3435 2.0869 2.0869 2.2136 2.2136 2.8543 2.8543 3.9143 3.9143 4.4344 4.4344 5.5219 5.5219 5.9068 5.9068 6.3203 6.3203 6.6910 6.6910 6.7608 6.7608 6.9240 6.9240 7.6085 7.6085 8.6035 8.6035 8.9585 8.9585 9.4054 9.4054 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 0.2603 0.2603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4293-0.0000 ( 2702 PWs) bands (ev): -6.9919 -6.9919 -5.7168 -5.7168 0.9742 0.9742 2.1671 2.1671 2.3964 2.3964 2.4664 2.4664 4.5688 4.5688 4.7614 4.7614 5.2741 5.2741 5.4694 5.4694 6.3183 6.3183 6.7405 6.7405 6.8408 6.8408 6.9144 6.9144 7.6790 7.6790 8.7633 8.7633 9.0132 9.0132 9.6152 9.6152 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4293 0.1373 ( 2706 PWs) bands (ev): -6.9840 -6.9840 -5.7210 -5.7210 1.0655 1.0655 2.1047 2.1047 2.3629 2.3629 2.5928 2.5928 4.3112 4.3112 4.5673 4.5673 5.2903 5.2903 5.5446 5.5446 6.3162 6.3162 6.7165 6.7165 6.7787 6.7787 6.8381 6.8381 7.6746 7.6746 8.7451 8.7451 8.9091 8.9091 9.8476 9.8476 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 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4293 0.2745 ( 2705 PWs) bands (ev): -6.9712 -6.9712 -5.7280 -5.7280 1.2381 1.2381 2.0539 2.0539 2.3080 2.3080 2.7532 2.7532 3.8762 3.8762 4.3571 4.3571 5.3004 5.3004 5.6197 5.6197 6.3145 6.3145 6.4892 6.4892 6.7931 6.7931 6.8063 6.8063 7.6701 7.6701 8.5008 8.5008 9.0941 9.0941 9.7401 9.7401 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4278 0.0000 ( 2702 PWs) bands (ev): -6.8848 -6.8848 -5.8660 -5.8660 1.1509 1.1509 2.2978 2.2978 2.3731 2.3731 2.5635 2.5635 4.2095 4.2095 4.4032 4.4032 5.1302 5.1302 5.5135 5.5135 6.3436 6.3436 6.8798 6.8798 6.9214 6.9214 7.1273 7.1273 7.6495 7.6495 8.3139 8.3139 9.3444 9.3444 10.2570 10.2570 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 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4278 0.1373 ( 2708 PWs) bands (ev): -6.8867 -6.8867 -5.8532 -5.8532 1.2129 1.2129 2.2294 2.2294 2.3846 2.3846 2.6125 2.6125 3.9004 3.9004 4.4154 4.4154 5.1297 5.1297 5.6223 5.6223 6.3559 6.3559 6.8544 6.8544 6.9040 6.9040 6.9450 6.9450 7.6507 7.6507 8.5419 8.5419 8.9062 8.9062 9.9709 9.9709 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 0.0155 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4278 0.2745 ( 2705 PWs) bands (ev): -6.8896 -6.8896 -5.8324 -5.8324 1.3432 1.3432 2.1557 2.1557 2.2956 2.2956 2.6919 2.6919 3.7371 3.7371 4.1844 4.1844 5.1369 5.1369 5.7498 5.7498 6.3809 6.3809 6.6540 6.6540 6.8517 6.8517 6.8885 6.8885 7.6543 7.6543 8.4297 8.4297 8.8987 8.8987 9.8067 9.8067 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 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2850-0.0000 ( 2693 PWs) bands (ev): -6.7712 -6.7712 -6.2334 -6.2334 1.7382 1.7382 2.2976 2.2976 2.5346 2.5346 2.7866 2.7866 3.5590 3.5590 3.9317 3.9317 5.0701 5.0701 5.8393 5.8393 6.5116 6.5116 6.8908 6.8908 7.0812 7.0812 7.4281 7.4281 7.6376 7.6376 7.8724 7.8724 9.1796 9.1796 9.6131 9.6131 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 0.0398 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2850 0.1373 ( 2702 PWs) bands (ev): -6.7818 -6.7818 -6.2060 -6.2060 1.6732 1.6732 2.2257 2.2257 2.4879 2.4879 2.7719 2.7719 3.5034 3.5034 4.0713 4.0713 5.0587 5.0587 5.9462 5.9462 6.5414 6.5414 6.8808 6.8808 7.0473 7.0473 7.3423 7.3423 7.5898 7.5898 8.1389 8.1389 8.8369 8.8369 9.7147 9.7147 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 0.5804 0.5804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2850 0.2745 ( 2702 PWs) bands (ev): -6.7970 -6.7970 -6.1632 -6.1632 1.6237 1.6237 1.9353 1.9353 2.5242 2.5242 2.7535 2.7535 3.6969 3.6969 3.9989 3.9989 5.0546 5.0546 6.1101 6.1101 6.5974 6.5974 6.8560 6.8560 7.0018 7.0018 7.2062 7.2062 7.5719 7.5719 8.4353 8.4353 8.6595 8.6595 9.5575 9.5575 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 0.8377 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1421-0.0000 ( 2702 PWs) bands (ev): -6.6313 -6.6313 -6.6284 -6.6284 2.1741 2.1741 2.2340 2.2340 2.7794 2.7794 2.9504 2.9504 3.2300 3.2300 3.5827 3.5827 5.2755 5.2755 6.2380 6.2380 6.7239 6.7239 6.8068 6.8068 7.0353 7.0353 7.2834 7.2834 7.8648 7.8648 8.0274 8.0274 8.9247 8.9247 8.9988 8.9988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1421 0.1373 ( 2707 PWs) bands (ev): -6.6607 -6.6607 -6.5817 -6.5817 1.8793 1.8793 1.9552 1.9552 2.8417 2.8417 3.1861 3.1861 3.3506 3.3506 3.7078 3.7078 5.2542 5.2542 6.3229 6.3229 6.7124 6.7124 6.8496 6.8496 7.0380 7.0380 7.2951 7.2951 7.9304 7.9304 8.1489 8.1489 8.6971 8.6971 9.1972 9.1972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1421 0.2745 ( 2708 PWs) bands (ev): -6.6714 -6.6714 -6.5426 -6.5426 1.5434 1.5434 1.6762 1.6762 2.9414 2.9414 3.1937 3.1937 3.6525 3.6525 3.8476 3.8476 5.2248 5.2248 6.4416 6.4416 6.7553 6.7553 6.8553 6.8553 7.0469 7.0469 7.3169 7.3169 7.9785 7.9785 8.4757 8.4757 8.6013 8.6013 9.2386 9.2386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5942 ev ! total energy = -163.51056152 Ry Harris-Foulkes estimate = -163.51056152 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.03030145 Ry hartree contribution = 49.21106432 Ry xc contribution = -75.10595313 Ry ewald contribution = -87.58511167 Ry smearing contrib. (-TS) = -0.00025959 Ry convergence has been achieved in 13 iterations Writing output data file FeSe.save init_run : 8.22s CPU 19.38s WALL ( 1 calls) electrons : 88.00s CPU 91.35s WALL ( 1 calls) Called by init_run: wfcinit : 2.73s CPU 4.08s WALL ( 1 calls) potinit : 0.31s CPU 2.01s WALL ( 1 calls) Called by electrons: c_bands : 75.37s CPU 76.38s WALL ( 13 calls) sum_band : 10.95s CPU 11.54s WALL ( 13 calls) v_of_rho : 0.28s CPU 1.34s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.26s CPU 0.93s WALL ( 14 calls) newd : 1.67s CPU 1.72s WALL ( 14 calls) mix_rho : 0.09s CPU 1.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.31s WALL ( 2025 calls) cegterg : 71.11s CPU 71.80s WALL ( 975 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.62s WALL ( 975 calls) addusdens : 0.34s CPU 0.33s WALL ( 13 calls) Called by *egterg: h_psi : 39.96s CPU 41.93s WALL ( 3066 calls) s_psi : 4.78s CPU 4.91s WALL ( 3066 calls) g_psi : 0.05s CPU 0.09s WALL ( 2016 calls) cdiaghg : 14.83s CPU 14.69s WALL ( 2991 calls) cegterg:over : 5.71s CPU 5.02s WALL ( 2016 calls) cegterg:upda : 0.31s CPU 0.95s WALL ( 2016 calls) cegterg:last : 0.18s CPU 0.48s WALL ( 975 calls) Called by h_psi: h_psi:vloc : 30.46s CPU 31.67s WALL ( 3066 calls) h_psi:vnl : 9.46s CPU 10.14s WALL ( 3066 calls) add_vuspsi : 2.55s CPU 3.69s WALL ( 3066 calls) General routines calbec : 9.44s CPU 8.57s WALL ( 4041 calls) fft : 0.45s CPU 1.59s WALL ( 418 calls) ffts : 0.05s CPU 0.10s WALL ( 108 calls) fftw : 34.62s CPU 35.81s WALL ( 419848 calls) interpolate : 0.11s CPU 0.16s WALL ( 108 calls) Parallel routines fft_scatter : 28.21s CPU 28.88s WALL ( 420374 calls) PWSCF : 1m44.74s CPU 2m27.80s WALL This run was terminated on: 5:21: 0 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=