Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:15:10 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 42 12 1079 1079 165 Max 44 44 13 1084 1084 168 Sum 1519 1519 433 38949 38949 5985 bravais-lattice index = 14 lattice parameter (alat) = 8.2873 a.u. unit-cell volume = 402.4684 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.287348 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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) Ru 16.00 101.07000 Ru( 1.00) Sn 14.00 118.71000 Sn( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 38949 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 282, 64) NL pseudopotentials 0.29 Mb ( 141, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1084) G-vector shells 0.00 Mb ( 317) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 282, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.27 Mb ( 136, 2, 64) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 53.99682, renormalised to 54.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 41.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 11.1 secs total energy = -598.34230493 Ry Harris-Foulkes estimate = -601.09783975 Ry estimated scf accuracy < 3.23280918 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-03, avg # of iterations = 3.8 total cpu time spent up to now is 19.9 secs total energy = -599.67014807 Ry Harris-Foulkes estimate = -611.06297540 Ry estimated scf accuracy < 43.61249430 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-03, avg # of iterations = 3.8 total cpu time spent up to now is 28.0 secs total energy = -600.26103251 Ry Harris-Foulkes estimate = -600.99517509 Ry estimated scf accuracy < 6.04080598 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 33.3 secs total energy = -600.38923719 Ry Harris-Foulkes estimate = -600.86409338 Ry estimated scf accuracy < 2.07158730 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 2.0 total cpu time spent up to now is 38.5 secs total energy = -600.31300749 Ry Harris-Foulkes estimate = -600.99196896 Ry estimated scf accuracy < 6.57629014 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 2.0 total cpu time spent up to now is 43.9 secs total energy = -600.79292725 Ry Harris-Foulkes estimate = -600.78860758 Ry estimated scf accuracy < 0.79696057 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 1.0 total cpu time spent up to now is 48.8 secs total energy = -600.72227119 Ry Harris-Foulkes estimate = -600.79605182 Ry estimated scf accuracy < 0.92990975 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 1.0 total cpu time spent up to now is 53.7 secs total energy = -600.75239698 Ry Harris-Foulkes estimate = -600.75226540 Ry estimated scf accuracy < 0.02725161 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-05, avg # of iterations = 1.1 total cpu time spent up to now is 58.6 secs total energy = -600.75178092 Ry Harris-Foulkes estimate = -600.75261218 Ry estimated scf accuracy < 0.02796104 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-05, avg # of iterations = 1.0 total cpu time spent up to now is 63.5 secs total energy = -600.75100107 Ry Harris-Foulkes estimate = -600.75201561 Ry estimated scf accuracy < 0.01472380 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 1.1 total cpu time spent up to now is 68.4 secs total energy = -600.75107772 Ry Harris-Foulkes estimate = -600.75143605 Ry estimated scf accuracy < 0.00711841 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 73.3 secs total energy = -600.75134883 Ry Harris-Foulkes estimate = -600.75116930 Ry estimated scf accuracy < 0.00395438 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-06, avg # of iterations = 1.0 total cpu time spent up to now is 78.2 secs total energy = -600.75124734 Ry Harris-Foulkes estimate = -600.75139339 Ry estimated scf accuracy < 0.00408391 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-06, avg # of iterations = 1.0 total cpu time spent up to now is 83.1 secs total energy = -600.75086337 Ry Harris-Foulkes estimate = -600.75125517 Ry estimated scf accuracy < 0.00320222 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-06, avg # of iterations = 2.1 total cpu time spent up to now is 88.8 secs total energy = -600.75063774 Ry Harris-Foulkes estimate = -600.75117720 Ry estimated scf accuracy < 0.00212715 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-06, avg # of iterations = 2.0 total cpu time spent up to now is 94.3 secs total energy = -600.75085458 Ry Harris-Foulkes estimate = -600.75091844 Ry estimated scf accuracy < 0.00037777 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-07, avg # of iterations = 1.3 total cpu time spent up to now is 99.3 secs total energy = -600.75088027 Ry Harris-Foulkes estimate = -600.75092756 Ry estimated scf accuracy < 0.00033691 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-07, avg # of iterations = 1.0 total cpu time spent up to now is 104.2 secs total energy = -600.75090200 Ry Harris-Foulkes estimate = -600.75090202 Ry estimated scf accuracy < 0.00000043 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-10, avg # of iterations = 4.1 total cpu time spent up to now is 113.8 secs total energy = -600.75090253 Ry Harris-Foulkes estimate = -600.75090319 Ry estimated scf accuracy < 0.00000213 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-10, avg # of iterations = 2.1 total cpu time spent up to now is 120.3 secs total energy = -600.75090273 Ry Harris-Foulkes estimate = -600.75090275 Ry estimated scf accuracy < 0.00000007 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.5 total cpu time spent up to now is 125.4 secs total energy = -600.75090273 Ry Harris-Foulkes estimate = -600.75090274 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 2.9 total cpu time spent up to now is 131.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -52.9124 -52.9124 -52.8818 -52.8818 -25.5519 -25.5519 -25.4522 -25.4522 -22.3960 -22.3960 -22.3960 -22.3960 -22.2649 -22.2649 -22.2649 -22.2649 -3.2876 -3.2876 -3.2876 -3.2876 -2.2861 -2.2861 -2.2525 -2.2525 -2.2525 -2.2525 8.0975 8.0975 13.6479 13.6479 13.7466 13.7466 13.7466 13.7466 14.4523 14.4523 14.4523 14.4523 16.6995 16.6995 16.6995 16.6995 16.7643 16.7643 18.5119 18.5119 18.5119 18.5119 18.5995 18.5995 18.5995 18.5995 18.6608 18.6608 19.0788 19.0788 19.0788 19.0788 20.7268 20.7268 23.3478 23.3478 24.0250 24.0250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9891 0.9891 0.9891 0.1268 0.1268 0.1268 0.1268 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4864 PWs) bands (ev): -52.9109 -52.9109 -52.8833 -52.8833 -25.5469 -25.5469 -25.4574 -25.4574 -22.3895 -22.3895 -22.3894 -22.3894 -22.2724 -22.2724 -22.2714 -22.2714 -3.2891 -3.2891 -3.2875 -3.2875 -2.2871 -2.2871 -2.2528 -2.2528 -2.2518 -2.2518 8.3395 8.3395 13.5244 13.5244 13.7549 13.7549 13.8110 13.8110 14.6379 14.6379 14.6400 14.6400 16.6225 16.6225 16.6553 16.6553 16.7710 16.7710 17.9065 17.9065 18.2034 18.2034 18.2284 18.2284 18.5569 18.5569 18.5778 18.5778 19.0451 19.0451 19.0681 19.0681 21.1796 21.1796 22.7038 22.7038 23.4372 23.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7690 0.7690 0.4179 0.4179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4858 PWs) bands (ev): -52.9065 -52.9065 -52.8875 -52.8875 -25.5333 -25.5333 -25.4719 -25.4719 -22.3719 -22.3719 -22.3716 -22.3716 -22.2926 -22.2926 -22.2899 -22.2899 -3.2926 -3.2926 -3.2872 -3.2872 -2.2897 -2.2897 -2.2535 -2.2535 -2.2504 -2.2504 8.9853 8.9853 13.1512 13.1512 13.9683 13.9683 14.0298 14.0298 15.0861 15.0861 15.0955 15.0955 16.3958 16.3958 16.4038 16.4038 16.4559 16.4559 17.1189 17.1189 17.5037 17.5037 17.5430 17.5430 18.5049 18.5049 18.5476 18.5476 18.8471 18.8471 18.8563 18.8563 20.4968 20.4968 22.3108 22.3108 23.3768 23.3768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9935 0.8679 0.8679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4871 PWs) bands (ev): -52.9004 -52.9004 -52.8936 -52.8936 -25.5139 -25.5139 -25.4921 -25.4921 -22.3473 -22.3473 -22.3455 -22.3455 -22.3194 -22.3194 -22.3165 -22.3165 -3.2954 -3.2954 -3.2870 -3.2870 -2.2918 -2.2918 -2.2540 -2.2540 -2.2493 -2.2493 9.6971 9.6971 12.7119 12.7119 14.2410 14.2410 14.3008 14.3008 15.5931 15.5931 15.6106 15.6106 15.7605 15.7605 16.0660 16.0660 16.1294 16.1294 16.8299 16.8299 16.9788 16.9788 17.2073 17.2073 18.4740 18.4740 18.5279 18.5279 18.5916 18.5916 18.6516 18.6516 19.1189 19.1189 22.8942 22.8942 23.3449 23.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9655 0.9655 0.2065 0.2065 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4864 PWs) bands (ev): -52.9109 -52.9109 -52.8833 -52.8833 -25.5469 -25.5469 -25.4574 -25.4574 -22.3895 -22.3895 -22.3894 -22.3894 -22.2724 -22.2724 -22.2714 -22.2714 -3.2891 -3.2891 -3.2875 -3.2875 -2.2871 -2.2871 -2.2528 -2.2528 -2.2518 -2.2518 8.3395 8.3395 13.5244 13.5244 13.7549 13.7549 13.8110 13.8110 14.6379 14.6379 14.6400 14.6400 16.6225 16.6225 16.6553 16.6553 16.7710 16.7710 17.9065 17.9065 18.2034 18.2034 18.2284 18.2284 18.5569 18.5569 18.5778 18.5778 19.0451 19.0451 19.0681 19.0681 21.1796 21.1796 22.7038 22.7038 23.4372 23.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7690 0.7690 0.4179 0.4179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4869 PWs) bands (ev): -52.9105 -52.9105 -52.8837 -52.8837 -25.5456 -25.5456 -25.4589 -25.4589 -22.3985 -22.3985 -22.3769 -22.3769 -22.2851 -22.2851 -22.2626 -22.2626 -3.2890 -3.2890 -3.2881 -3.2881 -2.2875 -2.2875 -2.2527 -2.2527 -2.2520 -2.2520 8.4184 8.4184 13.2483 13.2483 13.9429 13.9429 14.0005 14.0005 14.5714 14.5714 14.7270 14.7270 16.4933 16.4933 16.7262 16.7262 16.7737 16.7737 17.9879 17.9879 18.0136 18.0136 18.1060 18.1060 18.4530 18.4530 18.6133 18.6133 19.0558 19.0558 19.0628 19.0628 21.1864 21.1864 22.8220 22.8220 22.9028 22.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0500 0.0500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4862 PWs) bands (ev): -52.9073 -52.9073 -52.8867 -52.8867 -25.5358 -25.5358 -25.4696 -25.4696 -22.3942 -22.3942 -22.3552 -22.3552 -22.3082 -22.3082 -22.2677 -22.2677 -3.2917 -3.2917 -3.2882 -3.2882 -2.2896 -2.2896 -2.2533 -2.2533 -2.2511 -2.2511 8.9249 8.9249 12.9689 12.9689 14.1494 14.1494 14.2456 14.2456 14.8605 14.8605 15.0488 15.0488 16.0853 16.0853 16.6820 16.6820 16.7171 16.7171 17.1840 17.1840 17.4713 17.4713 17.7648 17.7648 18.3536 18.3536 18.5860 18.5860 18.9222 18.9222 18.9659 18.9659 21.0671 21.0671 21.5287 21.5287 22.2253 22.2253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2820 0.2820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4863 PWs) bands (ev): -52.9022 -52.9022 -52.8918 -52.8918 -25.5198 -25.5198 -25.4867 -25.4867 -22.3782 -22.3782 -22.3353 -22.3353 -22.3290 -22.3290 -22.2853 -22.2853 -3.2947 -3.2947 -3.2882 -3.2882 -2.2918 -2.2918 -2.2539 -2.2539 -2.2501 -2.2501 9.6217 9.6217 12.8319 12.8319 14.1801 14.1801 14.4807 14.4807 15.2826 15.2826 15.3409 15.3409 15.7570 15.7570 16.2965 16.2965 16.4761 16.4761 16.7559 16.7559 16.9120 16.9120 17.5278 17.5278 18.3602 18.3602 18.5074 18.5074 18.6880 18.6880 18.7390 18.7390 19.4642 19.4642 21.5491 21.5491 22.0184 22.0184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4861 PWs) bands (ev): -52.8979 -52.8979 -52.8960 -52.8960 -25.5063 -25.5063 -25.5003 -25.5003 -22.3608 -22.3608 -22.3532 -22.3532 -22.3113 -22.3113 -22.3033 -22.3033 -3.2956 -3.2956 -3.2882 -3.2882 -2.2925 -2.2925 -2.2540 -2.2540 -2.2499 -2.2499 9.9004 9.9004 12.8191 12.8191 14.1697 14.1697 14.4320 14.4320 15.1741 15.1741 15.7123 15.7123 15.8482 15.8482 16.0668 16.0668 16.2838 16.2838 16.6915 16.6915 16.8433 16.8433 17.2976 17.2976 18.3636 18.3636 18.4410 18.4410 18.6807 18.6807 18.7280 18.7280 18.9629 18.9629 21.5796 21.5796 22.1035 22.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4861 PWs) bands (ev): -52.9038 -52.9038 -52.8901 -52.8901 -25.5250 -25.5250 -25.4811 -25.4811 -22.3801 -22.3801 -22.3409 -22.3409 -22.3233 -22.3233 -22.2829 -22.2829 -3.2938 -3.2938 -3.2880 -3.2880 -2.2911 -2.2911 -2.2537 -2.2537 -2.2504 -2.2504 9.3923 9.3923 13.0039 13.0039 14.0715 14.0715 14.3422 14.3422 15.0253 15.0253 15.5153 15.5153 15.9723 15.9723 16.0907 16.0907 16.5050 16.5050 16.8709 16.8709 17.2112 17.2112 17.3565 17.3565 18.3518 18.3518 18.5157 18.5157 18.7514 18.7514 18.9826 18.9826 20.0192 20.0192 21.6337 21.6337 22.4425 22.4425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4842 PWs) bands (ev): -52.9085 -52.9085 -52.8856 -52.8856 -25.5394 -25.5394 -25.4655 -25.4655 -22.3904 -22.3904 -22.3688 -22.3688 -22.2939 -22.2939 -22.2713 -22.2713 -3.2909 -3.2909 -3.2878 -3.2878 -2.2887 -2.2887 -2.2531 -2.2531 -2.2513 -2.2513 8.7152 8.7152 13.2382 13.2382 13.8019 13.8019 14.1762 14.1762 14.7303 14.7303 14.9954 14.9954 16.4001 16.4001 16.5602 16.5602 16.7045 16.7045 17.4516 17.4516 17.5904 17.5904 17.8285 17.8285 18.4443 18.4443 18.5687 18.5687 18.9154 18.9154 19.1081 19.1081 21.5538 21.5538 21.9423 21.9423 22.6298 22.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5833 0.5833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4858 PWs) bands (ev): -52.9065 -52.9065 -52.8875 -52.8875 -25.5333 -25.5333 -25.4719 -25.4719 -22.3719 -22.3719 -22.3716 -22.3716 -22.2926 -22.2926 -22.2899 -22.2899 -3.2926 -3.2926 -3.2872 -3.2872 -2.2897 -2.2897 -2.2535 -2.2535 -2.2504 -2.2504 8.9853 8.9853 13.1512 13.1512 13.9683 13.9683 14.0298 14.0298 15.0861 15.0861 15.0955 15.0955 16.3958 16.3958 16.4038 16.4038 16.4559 16.4559 17.1189 17.1189 17.5037 17.5037 17.5430 17.5430 18.5049 18.5049 18.5476 18.5476 18.8471 18.8471 18.8563 18.8563 20.4968 20.4968 22.3108 22.3108 23.3768 23.3768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9935 0.8679 0.8679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4862 PWs) bands (ev): -52.9073 -52.9073 -52.8867 -52.8867 -25.5358 -25.5358 -25.4696 -25.4696 -22.3942 -22.3942 -22.3552 -22.3552 -22.3082 -22.3082 -22.2677 -22.2677 -3.2917 -3.2917 -3.2882 -3.2882 -2.2896 -2.2896 -2.2533 -2.2533 -2.2511 -2.2511 8.9249 8.9249 12.9689 12.9689 14.1494 14.1494 14.2456 14.2456 14.8605 14.8605 15.0488 15.0488 16.0853 16.0853 16.6820 16.6820 16.7171 16.7171 17.1840 17.1840 17.4713 17.4713 17.7648 17.7648 18.3536 18.3536 18.5860 18.5860 18.9222 18.9222 18.9659 18.9659 21.0671 21.0671 21.5287 21.5287 22.2253 22.2253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2820 0.2820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4845 PWs) bands (ev): -52.9060 -52.9060 -52.8880 -52.8880 -25.5319 -25.5319 -25.4746 -25.4746 -22.4041 -22.4041 -22.3335 -22.3335 -22.3302 -22.3302 -22.2576 -22.2576 -3.2924 -3.2924 -3.2896 -3.2896 -2.2911 -2.2911 -2.2540 -2.2540 -2.2507 -2.2507 9.2478 9.2478 12.6175 12.6175 14.6420 14.6420 14.6915 14.6915 14.8825 14.8825 15.0163 15.0163 15.6065 15.6065 16.8089 16.8089 16.8877 16.8877 17.1123 17.1123 17.1787 17.1787 17.7556 17.7556 18.0912 18.0912 18.5692 18.5692 18.8057 18.8057 19.0269 19.0269 20.4431 20.4431 20.9261 20.9261 20.9671 20.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5742 0.5742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4863 PWs) bands (ev): -52.9029 -52.9029 -52.8910 -52.8910 -25.5224 -25.5224 -25.4853 -25.4853 -22.4002 -22.4002 -22.3524 -22.3524 -22.3116 -22.3116 -22.2624 -22.2624 -3.2944 -3.2944 -3.2904 -3.2904 -2.2930 -2.2930 -2.2548 -2.2548 -2.2502 -2.2502 9.7750 9.7750 12.6121 12.6121 14.6243 14.6243 14.9282 14.9282 14.9625 14.9625 15.2161 15.2161 15.5219 15.5219 16.5280 16.5280 16.6551 16.6551 16.8032 16.8032 16.9555 16.9555 17.8184 17.8184 18.0272 18.0272 18.4647 18.4647 18.6638 18.6638 18.8816 18.8816 19.6817 19.6817 20.1255 20.1255 20.4102 20.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4853 PWs) bands (ev): -52.8986 -52.8986 -52.8952 -52.8952 -25.5092 -25.5092 -25.4988 -25.4988 -22.3833 -22.3833 -22.3697 -22.3697 -22.2940 -22.2940 -22.2805 -22.2805 -3.2952 -3.2952 -3.2907 -3.2907 -2.2936 -2.2936 -2.2547 -2.2547 -2.2505 -2.2505 10.0951 10.0951 13.0801 13.0801 13.9611 13.9611 14.6735 14.6735 14.9220 14.9220 15.4719 15.4719 16.0437 16.0437 16.2624 16.2624 16.3840 16.3840 16.6406 16.6406 16.9253 16.9253 17.4628 17.4628 18.2087 18.2087 18.2360 18.2360 18.6822 18.6822 18.9082 18.9082 19.0527 19.0527 20.0829 20.0829 20.4986 20.4986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4868 PWs) bands (ev): -52.8998 -52.8998 -52.8941 -52.8941 -25.5128 -25.5128 -25.4945 -25.4945 -22.3794 -22.3794 -22.3562 -22.3562 -22.3084 -22.3084 -22.2839 -22.2839 -3.2948 -3.2948 -3.2898 -3.2898 -2.2927 -2.2927 -2.2540 -2.2540 -2.2507 -2.2507 9.8974 9.8974 13.2202 13.2202 13.9958 13.9958 14.4537 14.4537 14.7576 14.7576 15.7427 15.7427 16.0309 16.0309 16.1303 16.1303 16.1805 16.1805 16.7418 16.7418 17.0324 17.0324 17.1304 17.1304 18.1994 18.1994 18.4018 18.4018 18.8862 18.8862 19.0638 19.0638 19.5110 19.5110 20.2097 20.2097 21.1979 21.1979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4861 PWs) bands (ev): -52.9038 -52.9038 -52.8901 -52.8901 -25.5250 -25.5250 -25.4811 -25.4811 -22.3801 -22.3801 -22.3409 -22.3409 -22.3233 -22.3233 -22.2829 -22.2829 -3.2938 -3.2938 -3.2880 -3.2880 -2.2911 -2.2911 -2.2537 -2.2537 -2.2504 -2.2504 9.3923 9.3923 13.0039 13.0039 14.0715 14.0715 14.3422 14.3422 15.0253 15.0253 15.5153 15.5153 15.9723 15.9723 16.0907 16.0907 16.5050 16.5050 16.8709 16.8709 17.2112 17.2112 17.3565 17.3565 18.3518 18.3518 18.5157 18.5157 18.7514 18.7514 18.9826 18.9826 20.0192 20.0192 21.6337 21.6337 22.4425 22.4425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4871 PWs) bands (ev): -52.9004 -52.9004 -52.8936 -52.8936 -25.5139 -25.5139 -25.4921 -25.4921 -22.3473 -22.3473 -22.3455 -22.3455 -22.3194 -22.3194 -22.3165 -22.3165 -3.2954 -3.2954 -3.2870 -3.2870 -2.2918 -2.2918 -2.2540 -2.2540 -2.2493 -2.2493 9.6971 9.6971 12.7119 12.7119 14.2410 14.2410 14.3008 14.3008 15.5931 15.5931 15.6106 15.6106 15.7605 15.7605 16.0660 16.0660 16.1294 16.1294 16.8299 16.8299 16.9788 16.9788 17.2073 17.2073 18.4739 18.4739 18.5279 18.5279 18.5916 18.5916 18.6516 18.6516 19.1189 19.1189 22.8942 22.8942 23.3449 23.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9655 0.9655 0.2065 0.2065 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4863 PWs) bands (ev): -52.9022 -52.9022 -52.8918 -52.8918 -25.5198 -25.5198 -25.4867 -25.4867 -22.3782 -22.3782 -22.3353 -22.3353 -22.3290 -22.3290 -22.2853 -22.2853 -3.2947 -3.2947 -3.2882 -3.2882 -2.2918 -2.2918 -2.2539 -2.2539 -2.2501 -2.2501 9.6217 9.6217 12.8319 12.8319 14.1801 14.1801 14.4807 14.4807 15.2826 15.2826 15.3409 15.3409 15.7570 15.7570 16.2965 16.2965 16.4761 16.4761 16.7559 16.7559 16.9120 16.9120 17.5278 17.5278 18.3602 18.3602 18.5074 18.5074 18.6880 18.6880 18.7390 18.7390 19.4642 19.4642 21.5491 21.5491 22.0184 22.0184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4863 PWs) bands (ev): -52.9029 -52.9029 -52.8910 -52.8910 -25.5224 -25.5224 -25.4853 -25.4853 -22.4002 -22.4002 -22.3524 -22.3524 -22.3116 -22.3116 -22.2624 -22.2624 -3.2944 -3.2944 -3.2904 -3.2904 -2.2930 -2.2930 -2.2548 -2.2548 -2.2502 -2.2502 9.7750 9.7750 12.6121 12.6121 14.6243 14.6243 14.9282 14.9282 14.9625 14.9625 15.2161 15.2161 15.5219 15.5219 16.5280 16.5280 16.6551 16.6551 16.8032 16.8032 16.9555 16.9555 17.8184 17.8184 18.0272 18.0272 18.4647 18.4647 18.6638 18.6638 18.8816 18.8816 19.6817 19.6817 20.1255 20.1255 20.4102 20.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4852 PWs) bands (ev): -52.9024 -52.9024 -52.8914 -52.8914 -25.5213 -25.5213 -25.4875 -25.4875 -22.4088 -22.4088 -22.3655 -22.3655 -22.2981 -22.2981 -22.2535 -22.2535 -3.2954 -3.2954 -3.2913 -3.2913 -2.2944 -2.2944 -2.2561 -2.2561 -2.2493 -2.2493 10.0415 10.0415 12.5185 12.5185 14.6174 14.6174 14.8404 14.8404 15.1979 15.1979 15.5004 15.5004 15.5778 15.5778 16.2632 16.2632 16.3369 16.3369 17.2615 17.2615 17.2828 17.2828 17.7055 17.7055 17.9392 17.9392 18.3866 18.3866 18.4753 18.4753 18.9896 18.9896 19.3189 19.3189 19.3450 19.3450 19.7679 19.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4870 PWs) bands (ev): -52.9009 -52.9009 -52.8929 -52.8929 -25.5166 -25.5166 -25.4924 -25.4924 -22.4029 -22.4029 -22.3717 -22.3717 -22.2919 -22.2919 -22.2601 -22.2601 -3.2955 -3.2955 -3.2917 -3.2917 -2.2946 -2.2946 -2.2559 -2.2559 -2.2496 -2.2496 10.1771 10.1771 12.7713 12.7713 14.3951 14.3951 14.4786 14.4786 15.3071 15.3071 15.5643 15.5643 16.0427 16.0427 16.1015 16.1015 16.1664 16.1664 17.0869 17.0869 17.1314 17.1314 17.7871 17.7871 17.8838 17.8838 18.3234 18.3234 18.4451 18.4451 19.0113 19.0113 19.0265 19.0265 19.3687 19.3687 19.7356 19.7356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4853 PWs) bands (ev): -52.8986 -52.8986 -52.8952 -52.8952 -25.5092 -25.5092 -25.4988 -25.4988 -22.3833 -22.3833 -22.3697 -22.3697 -22.2940 -22.2940 -22.2805 -22.2805 -3.2952 -3.2952 -3.2907 -3.2907 -2.2936 -2.2936 -2.2547 -2.2547 -2.2505 -2.2505 10.0951 10.0951 13.0801 13.0801 13.9611 13.9611 14.6735 14.6735 14.9220 14.9220 15.4719 15.4719 16.0437 16.0437 16.2624 16.2624 16.3840 16.3840 16.6406 16.6406 16.9253 16.9253 17.4628 17.4628 18.2087 18.2087 18.2360 18.2360 18.6822 18.6822 18.9082 18.9082 19.0527 19.0527 20.0829 20.0829 20.4986 20.4986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4861 PWs) bands (ev): -52.8979 -52.8979 -52.8960 -52.8960 -25.5063 -25.5063 -25.5003 -25.5003 -22.3608 -22.3608 -22.3532 -22.3532 -22.3113 -22.3113 -22.3033 -22.3033 -3.2956 -3.2956 -3.2882 -3.2882 -2.2925 -2.2925 -2.2540 -2.2540 -2.2499 -2.2499 9.9004 9.9004 12.8191 12.8191 14.1697 14.1697 14.4320 14.4320 15.1741 15.1741 15.7123 15.7123 15.8482 15.8482 16.0668 16.0668 16.2838 16.2838 16.6915 16.6915 16.8433 16.8433 17.2976 17.2976 18.3636 18.3636 18.4410 18.4410 18.6807 18.6807 18.7280 18.7280 18.9629 18.9629 21.5796 21.5796 22.1035 22.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4862 PWs) bands (ev): -52.9073 -52.9073 -52.8867 -52.8867 -25.5358 -25.5358 -25.4696 -25.4696 -22.3942 -22.3942 -22.3552 -22.3552 -22.3082 -22.3082 -22.2677 -22.2677 -3.2917 -3.2917 -3.2882 -3.2882 -2.2896 -2.2896 -2.2533 -2.2533 -2.2511 -2.2511 8.9249 8.9249 12.9689 12.9689 14.1494 14.1494 14.2456 14.2456 14.8605 14.8605 15.0488 15.0488 16.0853 16.0853 16.6820 16.6820 16.7171 16.7171 17.1840 17.1840 17.4713 17.4713 17.7648 17.7648 18.3536 18.3536 18.5860 18.5860 18.9222 18.9222 18.9659 18.9659 21.0671 21.0671 21.5287 21.5287 22.2253 22.2253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2820 0.2820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4842 PWs) bands (ev): -52.9085 -52.9085 -52.8856 -52.8856 -25.5394 -25.5394 -25.4655 -25.4655 -22.3904 -22.3904 -22.3688 -22.3688 -22.2939 -22.2939 -22.2713 -22.2713 -3.2909 -3.2909 -3.2878 -3.2878 -2.2887 -2.2887 -2.2531 -2.2531 -2.2513 -2.2513 8.7152 8.7152 13.2382 13.2382 13.8019 13.8019 14.1762 14.1762 14.7303 14.7303 14.9954 14.9954 16.4001 16.4001 16.5602 16.5602 16.7045 16.7045 17.4516 17.4516 17.5904 17.5904 17.8285 17.8285 18.4443 18.4443 18.5687 18.5687 18.9154 18.9154 19.1081 19.1081 21.5538 21.5538 21.9423 21.9423 22.6298 22.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5833 0.5833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4860 PWs) bands (ev): -52.9041 -52.9041 -52.8899 -52.8899 -25.5260 -25.5260 -25.4806 -25.4806 -22.3927 -22.3927 -22.3342 -22.3342 -22.3299 -22.3299 -22.2699 -22.2699 -3.2935 -3.2935 -3.2892 -3.2892 -2.2915 -2.2915 -2.2538 -2.2538 -2.2507 -2.2507 9.4556 9.4556 12.8187 12.8187 14.3828 14.3828 14.5488 14.5488 14.9127 14.9127 15.3523 15.3523 15.7207 15.7207 16.4241 16.4241 16.5666 16.5666 16.9382 16.9382 17.0356 17.0356 17.5880 17.5880 18.1992 18.1992 18.5427 18.5427 18.8041 18.8041 18.9838 18.9838 20.4696 20.4696 20.7037 20.7037 20.9878 20.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9040 0.9040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4869 PWs) bands (ev): -52.8995 -52.8995 -52.8944 -52.8944 -25.5118 -25.5118 -25.4957 -25.4957 -22.3810 -22.3810 -22.3604 -22.3604 -22.3039 -22.3039 -22.2826 -22.2826 -3.2950 -3.2950 -3.2900 -3.2900 -2.2930 -2.2930 -2.2542 -2.2542 -2.2507 -2.2507 9.9677 9.9677 13.0218 13.0218 14.0354 14.0354 14.7143 14.7143 14.8312 14.8312 15.6285 15.6285 15.8474 15.8474 16.1503 16.1503 16.4210 16.4210 16.7173 16.7173 16.8568 16.8568 17.4281 17.4281 18.2036 18.2036 18.4204 18.4204 18.7148 18.7148 18.8917 18.8917 19.2038 19.2038 20.5012 20.5012 20.6950 20.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4863 PWs) bands (ev): -52.9022 -52.9022 -52.8918 -52.8918 -25.5198 -25.5198 -25.4867 -25.4867 -22.3782 -22.3782 -22.3353 -22.3353 -22.3290 -22.3290 -22.2853 -22.2853 -3.2947 -3.2947 -3.2882 -3.2882 -2.2918 -2.2918 -2.2539 -2.2539 -2.2501 -2.2501 9.6217 9.6217 12.8319 12.8319 14.1801 14.1801 14.4807 14.4807 15.2826 15.2826 15.3409 15.3409 15.7570 15.7570 16.2965 16.2965 16.4761 16.4761 16.7559 16.7559 16.9120 16.9120 17.5278 17.5278 18.3602 18.3602 18.5074 18.5074 18.6880 18.6880 18.7390 18.7390 19.4642 19.4642 21.5491 21.5491 22.0184 22.0184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4861 PWs) bands (ev): -52.9038 -52.9038 -52.8901 -52.8901 -25.5250 -25.5250 -25.4811 -25.4811 -22.3801 -22.3801 -22.3409 -22.3409 -22.3233 -22.3233 -22.2829 -22.2829 -3.2938 -3.2938 -3.2880 -3.2880 -2.2911 -2.2911 -2.2537 -2.2537 -2.2504 -2.2504 9.3923 9.3923 13.0039 13.0039 14.0715 14.0715 14.3422 14.3422 15.0253 15.0253 15.5153 15.5153 15.9723 15.9723 16.0907 16.0907 16.5050 16.5050 16.8709 16.8709 17.2112 17.2112 17.3565 17.3565 18.3518 18.3518 18.5157 18.5157 18.7514 18.7514 18.9826 18.9826 20.0192 20.0192 21.6337 21.6337 22.4425 22.4425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4860 PWs) bands (ev): -52.9041 -52.9041 -52.8899 -52.8899 -25.5260 -25.5260 -25.4806 -25.4806 -22.3927 -22.3927 -22.3342 -22.3342 -22.3299 -22.3299 -22.2699 -22.2699 -3.2935 -3.2935 -3.2892 -3.2892 -2.2915 -2.2915 -2.2538 -2.2538 -2.2507 -2.2507 9.4556 9.4556 12.8187 12.8187 14.3828 14.3828 14.5488 14.5488 14.9127 14.9127 15.3523 15.3523 15.7207 15.7207 16.4241 16.4241 16.5666 16.5666 16.9382 16.9382 17.0356 17.0356 17.5880 17.5880 18.1992 18.1992 18.5427 18.5427 18.8041 18.8041 18.9838 18.9838 20.4696 20.4696 20.7037 20.7037 20.9878 20.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9040 0.9040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4863 PWs) bands (ev): -52.9029 -52.9029 -52.8910 -52.8910 -25.5224 -25.5224 -25.4853 -25.4853 -22.4002 -22.4002 -22.3524 -22.3524 -22.3116 -22.3116 -22.2624 -22.2624 -3.2944 -3.2944 -3.2904 -3.2904 -2.2930 -2.2930 -2.2548 -2.2548 -2.2502 -2.2502 9.7750 9.7750 12.6121 12.6121 14.6243 14.6243 14.9282 14.9282 14.9625 14.9625 15.2161 15.2161 15.5219 15.5219 16.5280 16.5280 16.6551 16.6551 16.8032 16.8032 16.9555 16.9555 17.8184 17.8184 18.0272 18.0272 18.4647 18.4647 18.6638 18.6638 18.8816 18.8816 19.6817 19.6817 20.1255 20.1255 20.4102 20.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4873 PWs) bands (ev): -52.9005 -52.9005 -52.8933 -52.8933 -25.5154 -25.5154 -25.4932 -25.4932 -22.3971 -22.3971 -22.3685 -22.3685 -22.2953 -22.2953 -22.2661 -22.2661 -3.2950 -3.2950 -3.2915 -3.2915 -2.2940 -2.2940 -2.2552 -2.2552 -2.2503 -2.2503 10.1044 10.1044 12.8455 12.8455 14.2987 14.2987 14.5636 14.5636 15.2577 15.2577 15.4413 15.4413 15.8726 15.8726 16.2619 16.2619 16.3771 16.3771 16.6503 16.6503 17.1420 17.1420 17.6828 17.6828 18.0140 18.0140 18.4294 18.4294 18.4771 18.4771 19.0259 19.0259 19.1247 19.1247 19.6737 19.6737 19.8329 19.8329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4869 PWs) bands (ev): -52.8975 -52.8975 -52.8963 -52.8963 -25.5060 -25.5060 -25.5025 -25.5025 -22.3832 -22.3832 -22.3784 -22.3784 -22.2853 -22.2853 -22.2806 -22.2806 -3.2947 -3.2947 -3.2919 -3.2919 -2.2939 -2.2939 -2.2546 -2.2546 -2.2509 -2.2509 10.1823 10.1823 13.4098 13.4098 13.6630 13.6630 14.4604 14.4604 15.2104 15.2104 15.5957 15.5957 15.9288 15.9288 16.2031 16.2031 16.3516 16.3516 16.5909 16.5909 17.0805 17.0805 17.4192 17.4192 18.1818 18.1818 18.3362 18.3362 18.6331 18.6331 18.7041 18.7041 19.2145 19.2145 19.7711 19.7711 19.8636 19.8636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0121 0.0121 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4869 PWs) bands (ev): -52.8995 -52.8995 -52.8944 -52.8944 -25.5118 -25.5118 -25.4957 -25.4957 -22.3810 -22.3810 -22.3604 -22.3604 -22.3039 -22.3039 -22.2826 -22.2826 -3.2950 -3.2950 -3.2900 -3.2900 -2.2930 -2.2930 -2.2542 -2.2542 -2.2507 -2.2507 9.9677 9.9677 13.0218 13.0218 14.0354 14.0354 14.7143 14.7143 14.8312 14.8312 15.6285 15.6285 15.8474 15.8474 16.1503 16.1503 16.4210 16.4210 16.7173 16.7173 16.8568 16.8568 17.4281 17.4281 18.2036 18.2036 18.4204 18.4204 18.7148 18.7148 18.8917 18.8917 19.2038 19.2038 20.5012 20.5012 20.6950 20.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4861 PWs) bands (ev): -52.8979 -52.8979 -52.8960 -52.8960 -25.5063 -25.5063 -25.5003 -25.5003 -22.3608 -22.3608 -22.3532 -22.3532 -22.3113 -22.3113 -22.3033 -22.3033 -3.2956 -3.2956 -3.2882 -3.2882 -2.2925 -2.2925 -2.2540 -2.2540 -2.2499 -2.2499 9.9004 9.9004 12.8191 12.8191 14.1697 14.1697 14.4320 14.4320 15.1741 15.1741 15.7123 15.7123 15.8482 15.8482 16.0668 16.0668 16.2838 16.2838 16.6915 16.6915 16.8433 16.8433 17.2976 17.2976 18.3636 18.3636 18.4410 18.4410 18.6807 18.6807 18.7280 18.7280 18.9629 18.9629 21.5796 21.5796 22.1035 22.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4869 PWs) bands (ev): -52.8995 -52.8995 -52.8944 -52.8944 -25.5118 -25.5118 -25.4957 -25.4957 -22.3810 -22.3810 -22.3604 -22.3604 -22.3039 -22.3039 -22.2826 -22.2826 -3.2950 -3.2950 -3.2900 -3.2900 -2.2930 -2.2930 -2.2542 -2.2542 -2.2507 -2.2507 9.9677 9.9677 13.0218 13.0218 14.0354 14.0354 14.7143 14.7143 14.8312 14.8312 15.6285 15.6285 15.8474 15.8474 16.1503 16.1503 16.4210 16.4210 16.7173 16.7173 16.8568 16.8568 17.4281 17.4281 18.2036 18.2036 18.4204 18.4204 18.7148 18.7148 18.8917 18.8917 19.2038 19.2038 20.5012 20.5012 20.6950 20.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4873 PWs) bands (ev): -52.9005 -52.9005 -52.8933 -52.8933 -25.5154 -25.5154 -25.4932 -25.4932 -22.3971 -22.3971 -22.3685 -22.3685 -22.2953 -22.2953 -22.2661 -22.2661 -3.2950 -3.2950 -3.2915 -3.2915 -2.2940 -2.2940 -2.2552 -2.2552 -2.2503 -2.2503 10.1044 10.1044 12.8455 12.8455 14.2987 14.2987 14.5636 14.5636 15.2577 15.2577 15.4413 15.4413 15.8726 15.8726 16.2619 16.2619 16.3771 16.3771 16.6503 16.6503 17.1420 17.1420 17.6828 17.6828 18.0140 18.0140 18.4294 18.4294 18.4771 18.4771 19.0259 19.0259 19.1247 19.1247 19.6737 19.6737 19.8329 19.8329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4870 PWs) bands (ev): -52.9009 -52.9009 -52.8929 -52.8929 -25.5166 -25.5166 -25.4924 -25.4924 -22.4029 -22.4029 -22.3717 -22.3717 -22.2919 -22.2919 -22.2601 -22.2601 -3.2955 -3.2955 -3.2917 -3.2917 -2.2946 -2.2946 -2.2559 -2.2559 -2.2496 -2.2496 10.1771 10.1771 12.7713 12.7713 14.3951 14.3951 14.4786 14.4786 15.3071 15.3071 15.5643 15.5643 16.0427 16.0427 16.1015 16.1015 16.1664 16.1664 17.0869 17.0869 17.1314 17.1314 17.7871 17.7871 17.8838 17.8838 18.3234 18.3234 18.4451 18.4451 19.0113 19.0113 19.0265 19.0265 19.3687 19.3687 19.7356 19.7356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4853 PWs) bands (ev): -52.8986 -52.8986 -52.8952 -52.8952 -25.5092 -25.5092 -25.4988 -25.4988 -22.3833 -22.3833 -22.3697 -22.3697 -22.2940 -22.2940 -22.2805 -22.2805 -3.2952 -3.2952 -3.2907 -3.2907 -2.2936 -2.2936 -2.2547 -2.2547 -2.2505 -2.2505 10.0951 10.0951 13.0801 13.0801 13.9611 13.9611 14.6735 14.6735 14.9220 14.9220 15.4719 15.4719 16.0437 16.0437 16.2624 16.2624 16.3840 16.3840 16.6406 16.6406 16.9253 16.9253 17.4628 17.4628 18.2087 18.2087 18.2360 18.2360 18.6822 18.6822 18.9082 18.9082 19.0527 19.0527 20.0829 20.0829 20.4986 20.4986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4869 PWs) bands (ev): -52.8995 -52.8995 -52.8944 -52.8944 -25.5118 -25.5118 -25.4957 -25.4957 -22.3810 -22.3810 -22.3604 -22.3604 -22.3039 -22.3039 -22.2826 -22.2826 -3.2950 -3.2950 -3.2900 -3.2900 -2.2930 -2.2930 -2.2542 -2.2542 -2.2507 -2.2507 9.9677 9.9677 13.0218 13.0218 14.0354 14.0354 14.7143 14.7143 14.8312 14.8312 15.6285 15.6285 15.8474 15.8474 16.1503 16.1503 16.4210 16.4210 16.7173 16.7173 16.8568 16.8568 17.4281 17.4281 18.2036 18.2036 18.4204 18.4204 18.7148 18.7148 18.8917 18.8917 19.2038 19.2038 20.5012 20.5012 20.6950 20.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4868 PWs) bands (ev): -52.8998 -52.8998 -52.8941 -52.8941 -25.5128 -25.5128 -25.4945 -25.4945 -22.3794 -22.3794 -22.3562 -22.3562 -22.3084 -22.3084 -22.2839 -22.2839 -3.2948 -3.2948 -3.2898 -3.2898 -2.2927 -2.2927 -2.2540 -2.2540 -2.2507 -2.2507 9.8974 9.8974 13.2202 13.2202 13.9958 13.9958 14.4536 14.4536 14.7576 14.7576 15.7427 15.7427 16.0309 16.0309 16.1303 16.1303 16.1805 16.1805 16.7418 16.7418 17.0324 17.0324 17.1304 17.1304 18.1994 18.1994 18.4018 18.4018 18.8862 18.8862 19.0638 19.0638 19.5110 19.5110 20.2097 20.2097 21.1979 21.1979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4869 PWs) bands (ev): -52.8975 -52.8975 -52.8963 -52.8963 -25.5060 -25.5060 -25.5025 -25.5025 -22.3832 -22.3832 -22.3784 -22.3784 -22.2853 -22.2853 -22.2806 -22.2806 -3.2947 -3.2947 -3.2919 -3.2919 -2.2939 -2.2939 -2.2546 -2.2546 -2.2509 -2.2509 10.1823 10.1823 13.4098 13.4098 13.6630 13.6630 14.4604 14.4604 15.2104 15.2104 15.5957 15.5957 15.9288 15.9288 16.2031 16.2031 16.3516 16.3516 16.5909 16.5909 17.0805 17.0805 17.4192 17.4192 18.1818 18.1818 18.3362 18.3362 18.6331 18.6331 18.7041 18.7041 19.2145 19.2145 19.7711 19.7711 19.8636 19.8636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0121 0.0121 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.5733 ev ! total energy = -600.75090273 Ry Harris-Foulkes estimate = -600.75090273 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -117.46492244 Ry hartree contribution = 102.87813204 Ry xc contribution = -119.38516462 Ry ewald contribution = -466.77859688 Ry smearing contrib. (-TS) = -0.00035082 Ry convergence has been achieved in 22 iterations Writing output data file FeSnRu2.save init_run : 2.23s CPU 2.32s WALL ( 1 calls) electrons : 125.04s CPU 127.11s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.07s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 104.99s CPU 106.77s WALL ( 22 calls) sum_band : 18.62s CPU 18.85s WALL ( 22 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 23 calls) v_h : 0.01s CPU 0.01s WALL ( 23 calls) v_xc : 0.05s CPU 0.07s WALL ( 23 calls) newd : 1.33s CPU 1.36s WALL ( 23 calls) mix_rho : 0.05s CPU 0.05s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.41s WALL ( 1980 calls) cegterg : 99.48s CPU 100.74s WALL ( 968 calls) Called by sum_band: sum_band:bec : 2.15s CPU 2.17s WALL ( 968 calls) addusdens : 0.60s CPU 0.60s WALL ( 22 calls) Called by *egterg: h_psi : 72.00s CPU 73.01s WALL ( 2828 calls) s_psi : 2.65s CPU 2.76s WALL ( 2828 calls) g_psi : 0.16s CPU 0.14s WALL ( 1816 calls) cdiaghg : 17.02s CPU 17.24s WALL ( 2784 calls) cegterg:over : 2.98s CPU 3.00s WALL ( 1816 calls) cegterg:upda : 2.13s CPU 2.08s WALL ( 1816 calls) cegterg:last : 1.00s CPU 1.05s WALL ( 968 calls) cdiaghg:chol : 1.07s CPU 1.02s WALL ( 2784 calls) cdiaghg:inve : 0.52s CPU 0.57s WALL ( 2784 calls) cdiaghg:para : 1.08s CPU 1.05s WALL ( 5568 calls) Called by h_psi: h_psi:vloc : 63.25s CPU 64.35s WALL ( 2828 calls) h_psi:vnl : 8.50s CPU 8.43s WALL ( 2828 calls) add_vuspsi : 4.68s CPU 4.54s WALL ( 2828 calls) General routines calbec : 5.18s CPU 5.28s WALL ( 3796 calls) fft : 0.09s CPU 0.09s WALL ( 433 calls) fftw : 72.74s CPU 73.84s WALL ( 701728 calls) Parallel routines fft_scatter : 25.46s CPU 25.82s WALL ( 702161 calls) PWSCF : 2m11.75s CPU 2m15.63s WALL This run was terminated on: 18:17:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=