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 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 38 38 10 918 918 138 Max 39 39 11 920 920 144 Sum 1369 1369 385 33079 33079 5065 bravais-lattice index = 14 lattice parameter (alat) = 7.8437 a.u. unit-cell volume = 341.2328 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 7.843717 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 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: 33079 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 230, 52) NL pseudopotentials 0.24 Mb ( 115, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 920) G-vector shells 0.00 Mb ( 274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 230, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 43.99736, renormalised to 44.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 35.2 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 9.8 secs total energy = -447.31824050 Ry Harris-Foulkes estimate = -449.76391162 Ry estimated scf accuracy < 2.89580575 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-03, avg # of iterations = 4.1 total cpu time spent up to now is 17.3 secs total energy = -447.63202798 Ry Harris-Foulkes estimate = -457.78554029 Ry estimated scf accuracy < 39.63507034 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-03, avg # of iterations = 3.7 total cpu time spent up to now is 23.9 secs total energy = -449.30427209 Ry Harris-Foulkes estimate = -449.45256827 Ry estimated scf accuracy < 0.53221355 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 28.4 secs total energy = -449.34390111 Ry Harris-Foulkes estimate = -449.36993620 Ry estimated scf accuracy < 0.05641963 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 3.5 total cpu time spent up to now is 34.1 secs total energy = -449.27982600 Ry Harris-Foulkes estimate = -449.42142743 Ry estimated scf accuracy < 0.98577316 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 3.5 total cpu time spent up to now is 39.6 secs total energy = -449.36178607 Ry Harris-Foulkes estimate = -449.37332235 Ry estimated scf accuracy < 0.10236542 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 1.8 total cpu time spent up to now is 43.7 secs total energy = -449.36712405 Ry Harris-Foulkes estimate = -449.36707753 Ry estimated scf accuracy < 0.00047962 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 4.2 total cpu time spent up to now is 49.7 secs total energy = -449.36735949 Ry Harris-Foulkes estimate = -449.36733851 Ry estimated scf accuracy < 0.00118674 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 1.0 total cpu time spent up to now is 53.6 secs total energy = -449.36723895 Ry Harris-Foulkes estimate = -449.36736254 Ry estimated scf accuracy < 0.00162183 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 1.5 total cpu time spent up to now is 57.6 secs total energy = -449.36725529 Ry Harris-Foulkes estimate = -449.36727151 Ry estimated scf accuracy < 0.00028181 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-07, avg # of iterations = 1.0 total cpu time spent up to now is 61.5 secs total energy = -449.36725519 Ry Harris-Foulkes estimate = -449.36725994 Ry estimated scf accuracy < 0.00007432 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 1.9 total cpu time spent up to now is 65.6 secs total energy = -449.36725593 Ry Harris-Foulkes estimate = -449.36725738 Ry estimated scf accuracy < 0.00001261 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 2.1 total cpu time spent up to now is 69.9 secs total energy = -449.36725685 Ry Harris-Foulkes estimate = -449.36725685 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 4.5 total cpu time spent up to now is 76.8 secs total energy = -449.36725692 Ry Harris-Foulkes estimate = -449.36725701 Ry estimated scf accuracy < 0.00000080 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 2.7 total cpu time spent up to now is 81.6 secs total energy = -449.36725696 Ry Harris-Foulkes estimate = -449.36725695 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-11, avg # of iterations = 1.0 total cpu time spent up to now is 85.5 secs total energy = -449.36725696 Ry Harris-Foulkes estimate = -449.36725696 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-11, avg # of iterations = 1.1 total cpu time spent up to now is 89.4 secs total energy = -449.36725695 Ry Harris-Foulkes estimate = -449.36725696 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-11, avg # of iterations = 2.0 total cpu time spent up to now is 93.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -52.7554 -52.7554 -52.6911 -52.6911 -25.4161 -25.4161 -25.2411 -25.2411 -22.2691 -22.2691 -22.2691 -22.2691 -22.0455 -22.0455 -22.0455 -22.0455 7.9960 7.9960 13.2784 13.2784 13.2784 13.2784 13.3384 13.3384 13.8356 13.8356 13.8356 13.8356 16.8817 16.8817 16.8817 16.8817 16.9273 16.9273 18.9022 18.9022 18.9022 18.9022 18.9961 18.9961 19.1894 19.1894 19.1894 19.1894 19.8775 19.8775 19.8775 19.8775 21.0076 21.0076 23.7796 23.7797 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 0.0429 0.0429 0.0429 0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4119 PWs) bands (ev): -52.7522 -52.7522 -52.6942 -52.6942 -25.4082 -25.4082 -25.2504 -25.2504 -22.2593 -22.2593 -22.2588 -22.2588 -22.0585 -22.0585 -22.0570 -22.0570 8.2595 8.2595 13.1471 13.1471 13.3346 13.3346 13.3738 13.3738 14.1009 14.1009 14.1070 14.1070 16.7932 16.7932 16.8162 16.8162 16.9577 16.9577 18.2121 18.2121 18.5018 18.5018 18.5025 18.5025 19.1438 19.1438 19.1629 19.1629 19.8122 19.8122 19.8361 19.8361 21.5434 21.5434 23.4122 23.4122 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 0.5603 0.5603 0.2385 0.2385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4116 PWs) bands (ev): -52.7430 -52.7430 -52.7030 -52.7030 -25.3851 -25.3851 -25.2765 -25.2765 -22.2311 -22.2311 -22.2288 -22.2288 -22.0940 -22.0940 -22.0890 -22.0890 8.9472 8.9472 12.9127 12.9127 13.5801 13.5801 13.6181 13.6181 14.7219 14.7219 14.7354 14.7354 16.4223 16.4223 16.5317 16.5317 16.5610 16.5610 17.4545 17.4545 17.6497 17.6497 17.6627 17.6627 19.0866 19.0866 19.1292 19.1292 19.5249 19.5249 19.5265 19.5265 21.1209 21.1209 22.7602 22.7602 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 0.9884 0.9884 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4146 PWs) bands (ev): -52.7300 -52.7300 -52.7158 -52.7158 -25.3513 -25.3513 -25.3127 -25.3127 -22.1897 -22.1897 -22.1849 -22.1849 -22.1413 -22.1413 -22.1348 -22.1348 9.6713 9.6713 12.6912 12.6912 13.9041 13.9041 13.9523 13.9523 15.4521 15.4521 15.4688 15.4688 15.7381 15.7381 16.0959 16.0959 16.1220 16.1220 16.8102 16.8102 16.9552 16.9552 17.3420 17.3420 19.0604 19.0604 19.1033 19.1033 19.1815 19.1815 19.2152 19.2152 19.6755 19.6755 23.4742 23.4742 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 0.9983 0.9983 0.9616 0.9616 0.0741 0.0741 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4119 PWs) bands (ev): -52.7522 -52.7522 -52.6942 -52.6942 -25.4082 -25.4082 -25.2504 -25.2504 -22.2593 -22.2593 -22.2588 -22.2588 -22.0585 -22.0585 -22.0570 -22.0570 8.2595 8.2595 13.1471 13.1471 13.3346 13.3346 13.3738 13.3738 14.1009 14.1009 14.1070 14.1070 16.7932 16.7932 16.8162 16.8162 16.9577 16.9577 18.2121 18.2121 18.5018 18.5018 18.5025 18.5025 19.1438 19.1438 19.1629 19.1629 19.8122 19.8122 19.8361 19.8361 21.5434 21.5434 23.4122 23.4122 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 0.5603 0.5603 0.2385 0.2385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4100 PWs) bands (ev): -52.7513 -52.7513 -52.6950 -52.6950 -25.4061 -25.4061 -25.2531 -25.2531 -22.2751 -22.2751 -22.2371 -22.2371 -22.0811 -22.0811 -22.0408 -22.0408 8.3446 8.3446 12.8126 12.8126 13.5671 13.5671 13.6150 13.6150 14.0224 14.0224 14.2140 14.2140 16.6080 16.6080 16.9310 16.9310 16.9643 16.9643 18.2834 18.2834 18.3025 18.3025 18.3499 18.3499 19.0016 19.0016 19.2132 19.2132 19.8161 19.8161 19.8576 19.8576 21.5709 21.5709 23.5905 23.5912 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4106 PWs) bands (ev): -52.7447 -52.7447 -52.7014 -52.7014 -25.3899 -25.3899 -25.2724 -25.2724 -22.2695 -22.2695 -22.2005 -22.2005 -22.1213 -22.1213 -22.0492 -22.0492 8.8815 8.8815 12.5816 12.5816 13.8229 13.8229 13.8803 13.8803 14.4604 14.4604 14.6663 14.6663 16.0571 16.0571 16.8548 16.8548 16.9007 16.9007 17.4219 17.4219 17.6124 17.6124 18.0594 18.0594 18.8678 18.8678 19.1737 19.1737 19.6493 19.6493 19.6738 19.6738 21.8177 21.8177 22.0049 22.0049 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 0.1242 0.1242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4130 PWs) bands (ev): -52.7338 -52.7338 -52.7120 -52.7120 -25.3622 -25.3622 -25.3033 -25.3033 -22.2432 -22.2432 -22.1687 -22.1687 -22.1558 -22.1558 -22.0799 -22.0799 9.5855 9.5855 12.6462 12.6462 13.9395 13.9395 14.1548 14.1548 15.0815 15.0815 15.1266 15.1266 15.6302 15.6302 16.3690 16.3690 16.5812 16.5812 16.8171 16.8171 16.9380 16.9380 17.8239 17.8239 18.8784 18.8784 19.0657 19.0657 19.2900 19.2900 19.3301 19.3301 20.0706 20.0706 22.2026 22.2026 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4129 PWs) bands (ev): -52.7248 -52.7248 -52.7209 -52.7209 -25.3383 -25.3383 -25.3279 -25.3279 -22.2129 -22.2129 -22.2002 -22.2002 -22.1255 -22.1255 -22.1114 -22.1114 9.8513 9.8513 12.8094 12.8094 13.8879 13.8879 14.1130 14.1130 15.0050 15.0050 15.6747 15.6747 15.8179 15.8179 16.0421 16.0421 16.3129 16.3129 16.6534 16.6534 16.8329 16.8329 17.4113 17.4113 18.8645 18.8645 18.9996 18.9996 19.2936 19.2936 19.3000 19.3000 19.5900 19.5900 22.3554 22.3554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4114 PWs) bands (ev): -52.7373 -52.7373 -52.7086 -52.7086 -25.3710 -25.3710 -25.2931 -25.2931 -22.2456 -22.2456 -22.1766 -22.1766 -22.1481 -22.1481 -22.0757 -22.0757 9.3587 9.3587 12.7867 12.7867 13.6925 13.6925 14.0959 14.0959 14.7311 14.7311 15.2810 15.2810 15.8932 15.8932 16.1408 16.1408 16.5914 16.5914 17.0205 17.0205 17.2691 17.2691 17.6695 17.6695 18.8654 18.8654 19.1011 19.1011 19.3860 19.3860 19.6427 19.6427 20.6528 20.6528 22.4678 22.4678 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 0.9672 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4115 PWs) bands (ev): -52.7471 -52.7471 -52.6990 -52.6990 -25.3957 -25.3957 -25.2650 -25.2650 -22.2620 -22.2620 -22.2241 -22.2241 -22.0967 -22.0967 -22.0561 -22.0561 8.6616 8.6616 12.8762 12.8762 13.3732 13.3732 13.8477 13.8477 14.2597 14.2597 14.5723 14.5723 16.5149 16.5149 16.6450 16.6450 16.8915 16.8915 17.7002 17.7002 17.8746 17.8746 18.0216 18.0216 18.9911 18.9911 19.1636 19.1636 19.6320 19.6320 19.8442 19.8442 22.2356 22.2356 22.7319 22.7319 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 0.2288 0.2288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4116 PWs) bands (ev): -52.7430 -52.7430 -52.7030 -52.7030 -25.3851 -25.3851 -25.2765 -25.2765 -22.2311 -22.2311 -22.2288 -22.2288 -22.0940 -22.0940 -22.0890 -22.0890 8.9472 8.9472 12.9127 12.9127 13.5801 13.5801 13.6181 13.6181 14.7219 14.7219 14.7354 14.7354 16.4223 16.4223 16.5317 16.5317 16.5610 16.5610 17.4545 17.4545 17.6497 17.6497 17.6627 17.6627 19.0866 19.0866 19.1292 19.1292 19.5249 19.5249 19.5265 19.5265 21.1209 21.1209 22.7602 22.7602 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 0.9884 0.9884 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4106 PWs) bands (ev): -52.7447 -52.7447 -52.7014 -52.7014 -25.3899 -25.3899 -25.2724 -25.2724 -22.2695 -22.2695 -22.2005 -22.2005 -22.1213 -22.1213 -22.0492 -22.0492 8.8815 8.8815 12.5816 12.5816 13.8229 13.8229 13.8803 13.8803 14.4604 14.4604 14.6663 14.6663 16.0571 16.0571 16.8548 16.8548 16.9007 16.9007 17.4219 17.4219 17.6124 17.6124 18.0594 18.0594 18.8678 18.8678 19.1737 19.1737 19.6493 19.6493 19.6738 19.6738 21.8177 21.8177 22.0049 22.0049 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 0.1242 0.1242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4112 PWs) bands (ev): -52.7419 -52.7419 -52.7040 -52.7040 -25.3839 -25.3839 -25.2821 -25.2821 -22.2879 -22.2879 -22.1627 -22.1627 -22.1596 -22.1596 -22.0307 -22.0307 9.2084 9.2084 12.2047 12.2047 14.3468 14.3468 14.4091 14.4091 14.5212 14.5212 14.6968 14.6968 15.4211 15.4211 17.0546 17.0546 17.1536 17.1536 17.2508 17.2508 17.2948 17.2948 18.1325 18.1325 18.4971 18.4971 19.1183 19.1183 19.5080 19.5080 19.8133 19.8133 21.0603 21.0603 21.6293 21.6293 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 0.8929 0.8929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4122 PWs) bands (ev): -52.7353 -52.7353 -52.7103 -52.7103 -25.3681 -25.3681 -25.3016 -25.3016 -22.2823 -22.2823 -22.1979 -22.1979 -22.1247 -22.1247 -22.0388 -22.0388 9.7086 9.7086 12.3026 12.3026 14.4178 14.4178 14.6894 14.6894 14.7055 14.7055 15.0245 15.0245 15.2673 15.2673 16.5588 16.5588 16.7000 16.7000 17.0287 17.0287 17.2337 17.2337 18.2715 18.2715 18.3961 18.3961 18.9777 18.9777 19.2545 19.2545 19.5533 19.5533 20.3464 20.3464 20.8527 20.8527 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4138 PWs) bands (ev): -52.7264 -52.7264 -52.7191 -52.7191 -25.3448 -25.3448 -25.3260 -25.3260 -22.2537 -22.2537 -22.2282 -22.2282 -22.0942 -22.0942 -22.0709 -22.0709 9.9932 9.9932 12.9441 12.9441 13.7648 13.7648 14.4515 14.4515 14.6737 14.6737 15.4033 15.4033 15.9949 15.9949 16.2835 16.2835 16.3606 16.3606 16.8239 16.8239 17.0276 17.0276 17.6197 17.6197 18.6509 18.6509 18.7068 18.7068 19.2537 19.2537 19.4825 19.4825 19.8232 19.8232 20.8757 20.8757 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4117 PWs) bands (ev): -52.7288 -52.7288 -52.7169 -52.7169 -25.3502 -25.3502 -25.3180 -25.3180 -22.2450 -22.2450 -22.2061 -22.2061 -22.1199 -22.1199 -22.0769 -22.0769 9.8288 9.8288 13.0662 13.0662 13.8946 13.8946 14.1346 14.1346 14.4753 14.4753 15.7395 15.7395 16.0099 16.0099 16.0708 16.0708 16.2186 16.2186 16.7093 16.7093 17.1856 17.1856 17.2781 17.2781 18.6561 18.6561 18.9423 18.9423 19.5985 19.5985 19.7001 19.7001 20.1401 20.1401 21.0096 21.0096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4114 PWs) bands (ev): -52.7373 -52.7373 -52.7086 -52.7086 -25.3710 -25.3710 -25.2931 -25.2931 -22.2456 -22.2456 -22.1766 -22.1766 -22.1481 -22.1481 -22.0757 -22.0757 9.3587 9.3587 12.7867 12.7867 13.6925 13.6925 14.0959 14.0959 14.7311 14.7311 15.2810 15.2810 15.8932 15.8932 16.1408 16.1408 16.5914 16.5914 17.0205 17.0205 17.2691 17.2691 17.6695 17.6695 18.8654 18.8654 19.1011 19.1011 19.3860 19.3860 19.6427 19.6427 20.6528 20.6528 22.4678 22.4678 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 0.9672 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4146 PWs) bands (ev): -52.7300 -52.7300 -52.7158 -52.7158 -25.3513 -25.3513 -25.3127 -25.3127 -22.1897 -22.1897 -22.1849 -22.1849 -22.1413 -22.1413 -22.1348 -22.1348 9.6713 9.6713 12.6912 12.6912 13.9041 13.9041 13.9523 13.9523 15.4521 15.4521 15.4688 15.4688 15.7381 15.7381 16.0959 16.0959 16.1220 16.1220 16.8102 16.8102 16.9552 16.9552 17.3420 17.3420 19.0604 19.0604 19.1033 19.1033 19.1815 19.1815 19.2152 19.2152 19.6755 19.6755 23.4742 23.4742 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 0.9983 0.9983 0.9616 0.9616 0.0741 0.0741 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 4130 PWs) bands (ev): -52.7338 -52.7338 -52.7120 -52.7120 -25.3622 -25.3622 -25.3033 -25.3033 -22.2432 -22.2432 -22.1687 -22.1687 -22.1558 -22.1558 -22.0799 -22.0799 9.5855 9.5855 12.6462 12.6462 13.9395 13.9395 14.1548 14.1548 15.0815 15.0815 15.1266 15.1266 15.6302 15.6302 16.3690 16.3690 16.5812 16.5812 16.8171 16.8171 16.9380 16.9380 17.8239 17.8239 18.8784 18.8784 19.0657 19.0657 19.2900 19.2900 19.3301 19.3301 20.0706 20.0706 22.2026 22.2026 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4122 PWs) bands (ev): -52.7353 -52.7353 -52.7103 -52.7103 -25.3681 -25.3681 -25.3016 -25.3016 -22.2823 -22.2823 -22.1979 -22.1979 -22.1247 -22.1247 -22.0388 -22.0388 9.7086 9.7086 12.3026 12.3026 14.4178 14.4178 14.6894 14.6894 14.7055 14.7055 15.0245 15.0245 15.2673 15.2673 16.5588 16.5588 16.7000 16.7000 17.0286 17.0286 17.2337 17.2337 18.2715 18.2715 18.3961 18.3961 18.9777 18.9777 19.2545 19.2545 19.5533 19.5533 20.3464 20.3464 20.8527 20.8527 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4116 PWs) bands (ev): -52.7343 -52.7343 -52.7112 -52.7112 -25.3670 -25.3670 -25.3065 -25.3065 -22.2980 -22.2980 -22.2202 -22.2202 -22.1008 -22.1008 -22.0227 -22.0227 9.9115 9.9115 12.2786 12.2786 14.4337 14.4337 14.4418 14.4418 15.0615 15.0615 15.3453 15.3453 15.3878 15.3878 16.2501 16.2501 16.2560 16.2560 17.6657 17.6657 17.6996 17.6996 17.9155 17.9155 18.4876 18.4876 18.8559 18.8559 19.0707 19.0707 19.7546 19.7546 19.8798 19.8798 19.9317 19.9317 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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4142 PWs) bands (ev): -52.7312 -52.7312 -52.7143 -52.7143 -25.3589 -25.3589 -25.3151 -25.3151 -22.2881 -22.2881 -22.2309 -22.2309 -22.0901 -22.0901 -22.0342 -22.0342 10.0245 10.0245 12.6049 12.6049 14.1042 14.1042 14.2312 14.2312 15.2251 15.2251 15.4408 15.4408 15.9206 15.9206 15.9849 15.9849 16.0903 16.0903 17.4579 17.4579 17.5443 17.5443 18.1144 18.1144 18.1606 18.1606 18.8224 18.8224 18.9815 18.9815 19.5463 19.5463 19.7155 19.7155 20.0976 20.0976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4138 PWs) bands (ev): -52.7264 -52.7264 -52.7191 -52.7191 -25.3448 -25.3448 -25.3260 -25.3260 -22.2537 -22.2537 -22.2282 -22.2282 -22.0942 -22.0942 -22.0709 -22.0709 9.9932 9.9932 12.9441 12.9441 13.7648 13.7648 14.4515 14.4515 14.6737 14.6737 15.4033 15.4033 15.9949 15.9949 16.2835 16.2835 16.3606 16.3606 16.8239 16.8239 17.0276 17.0276 17.6197 17.6197 18.6509 18.6509 18.7068 18.7068 19.2537 19.2537 19.4825 19.4825 19.8232 19.8232 20.8757 20.8757 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4129 PWs) bands (ev): -52.7248 -52.7248 -52.7209 -52.7209 -25.3383 -25.3383 -25.3279 -25.3279 -22.2129 -22.2129 -22.2002 -22.2002 -22.1255 -22.1255 -22.1114 -22.1114 9.8513 9.8513 12.8094 12.8094 13.8879 13.8879 14.1130 14.1130 15.0050 15.0050 15.6747 15.6747 15.8179 15.8179 16.0421 16.0421 16.3129 16.3129 16.6534 16.6534 16.8329 16.8329 17.4113 17.4113 18.8645 18.8645 18.9996 18.9996 19.2936 19.2936 19.3000 19.3000 19.5900 19.5900 22.3554 22.3554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4106 PWs) bands (ev): -52.7447 -52.7447 -52.7014 -52.7014 -25.3899 -25.3899 -25.2724 -25.2724 -22.2695 -22.2695 -22.2005 -22.2005 -22.1213 -22.1213 -22.0492 -22.0492 8.8815 8.8815 12.5816 12.5816 13.8229 13.8229 13.8803 13.8803 14.4604 14.4604 14.6663 14.6663 16.0571 16.0571 16.8548 16.8548 16.9007 16.9007 17.4219 17.4219 17.6124 17.6124 18.0594 18.0594 18.8678 18.8678 19.1737 19.1737 19.6493 19.6493 19.6738 19.6738 21.8177 21.8177 22.0049 22.0049 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 0.1242 0.1242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 4115 PWs) bands (ev): -52.7471 -52.7471 -52.6990 -52.6990 -25.3957 -25.3957 -25.2650 -25.2650 -22.2620 -22.2620 -22.2241 -22.2241 -22.0967 -22.0967 -22.0561 -22.0561 8.6616 8.6616 12.8762 12.8762 13.3732 13.3732 13.8477 13.8477 14.2597 14.2597 14.5723 14.5723 16.5149 16.5149 16.6450 16.6450 16.8915 16.8915 17.7002 17.7002 17.8746 17.8746 18.0216 18.0216 18.9911 18.9911 19.1636 19.1636 19.6320 19.6320 19.8442 19.8442 22.2356 22.2356 22.7319 22.7319 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 0.2288 0.2288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4127 PWs) bands (ev): -52.7378 -52.7378 -52.7080 -52.7080 -25.3733 -25.3733 -25.2928 -25.2928 -22.2681 -22.2681 -22.1670 -22.1670 -22.1569 -22.1569 -22.0526 -22.0526 9.4158 9.4158 12.4900 12.4900 14.0746 14.0746 14.3607 14.3607 14.6005 14.6005 15.1139 15.1139 15.5325 15.5325 16.5388 16.5388 16.6847 16.6847 17.0748 17.0748 17.1860 17.1860 17.9484 17.9484 18.6577 18.6577 19.1097 19.1097 19.4294 19.4294 19.6923 19.6923 21.1753 21.1753 21.4555 21.4555 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 0.9400 0.9400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4118 PWs) bands (ev): -52.7281 -52.7281 -52.7175 -52.7175 -25.3487 -25.3487 -25.3202 -25.3202 -22.2485 -22.2485 -22.2128 -22.2128 -22.1117 -22.1117 -22.0746 -22.0746 9.8931 9.8931 12.8653 12.8653 13.8477 13.8477 14.4056 14.4056 14.6524 14.6524 15.5597 15.5597 15.8135 15.8135 16.1457 16.1457 16.4306 16.4306 16.7559 16.7559 16.9665 16.9665 17.6286 17.6286 18.6552 18.6552 18.9440 18.9440 19.2670 19.2670 19.5340 19.5340 19.9116 19.9116 21.2241 21.2241 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4130 PWs) bands (ev): -52.7338 -52.7338 -52.7120 -52.7120 -25.3622 -25.3622 -25.3033 -25.3033 -22.2432 -22.2432 -22.1687 -22.1687 -22.1558 -22.1558 -22.0799 -22.0799 9.5855 9.5855 12.6462 12.6462 13.9395 13.9395 14.1548 14.1548 15.0815 15.0815 15.1266 15.1266 15.6302 15.6302 16.3690 16.3690 16.5812 16.5812 16.8171 16.8171 16.9380 16.9380 17.8239 17.8239 18.8784 18.8784 19.0657 19.0657 19.2900 19.2900 19.3301 19.3301 20.0706 20.0706 22.2026 22.2026 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4114 PWs) bands (ev): -52.7373 -52.7373 -52.7086 -52.7086 -25.3710 -25.3710 -25.2931 -25.2931 -22.2456 -22.2456 -22.1766 -22.1766 -22.1481 -22.1481 -22.0757 -22.0757 9.3587 9.3587 12.7867 12.7867 13.6925 13.6925 14.0959 14.0959 14.7311 14.7311 15.2810 15.2810 15.8932 15.8932 16.1408 16.1408 16.5914 16.5914 17.0205 17.0205 17.2691 17.2691 17.6695 17.6695 18.8654 18.8654 19.1011 19.1011 19.3860 19.3860 19.6427 19.6427 20.6528 20.6528 22.4678 22.4678 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 0.9672 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4127 PWs) bands (ev): -52.7378 -52.7378 -52.7080 -52.7080 -25.3733 -25.3733 -25.2928 -25.2928 -22.2681 -22.2681 -22.1670 -22.1670 -22.1569 -22.1569 -22.0526 -22.0526 9.4158 9.4158 12.4900 12.4900 14.0746 14.0746 14.3607 14.3607 14.6005 14.6005 15.1139 15.1139 15.5325 15.5325 16.5388 16.5388 16.6847 16.6847 17.0748 17.0748 17.1860 17.1860 17.9484 17.9484 18.6577 18.6577 19.1097 19.1097 19.4294 19.4294 19.6923 19.6923 21.1753 21.1753 21.4555 21.4555 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 0.9400 0.9400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4122 PWs) bands (ev): -52.7353 -52.7353 -52.7103 -52.7103 -25.3681 -25.3681 -25.3016 -25.3016 -22.2823 -22.2823 -22.1979 -22.1979 -22.1247 -22.1247 -22.0388 -22.0388 9.7086 9.7086 12.3026 12.3026 14.4178 14.4178 14.6894 14.6894 14.7055 14.7055 15.0245 15.0245 15.2673 15.2673 16.5588 16.5588 16.7000 16.7000 17.0287 17.0287 17.2337 17.2337 18.2715 18.2715 18.3961 18.3961 18.9777 18.9777 19.2545 19.2545 19.5533 19.5533 20.3464 20.3464 20.8527 20.8527 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4122 PWs) bands (ev): -52.7304 -52.7304 -52.7151 -52.7151 -25.3562 -25.3562 -25.3162 -25.3162 -22.2775 -22.2775 -22.2258 -22.2258 -22.0962 -22.0962 -22.0450 -22.0450 9.9859 9.9859 12.6373 12.6373 14.0244 14.0244 14.3422 14.3422 15.1218 15.1218 15.3573 15.3573 15.7255 15.7255 16.2513 16.2513 16.3299 16.3299 16.8800 16.8800 17.4461 17.4461 17.9850 17.9850 18.3640 18.3640 18.9200 18.9200 19.0033 19.0033 19.5963 19.5963 19.8375 19.8375 20.4542 20.4542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4140 PWs) bands (ev): -52.7240 -52.7240 -52.7215 -52.7215 -25.3393 -25.3393 -25.3329 -25.3329 -22.2529 -22.2529 -22.2437 -22.2437 -22.0788 -22.0788 -22.0710 -22.0710 10.0624 10.0624 13.2473 13.2473 13.4627 13.4627 14.1794 14.1794 15.1033 15.1033 15.5805 15.5805 15.9676 15.9676 16.2166 16.2166 16.3186 16.3186 16.6451 16.6451 17.3048 17.3048 17.4609 17.4609 18.6339 18.6339 18.8077 18.8077 19.1516 19.1516 19.2195 19.2195 20.0494 20.0494 20.5719 20.5719 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 0.4176 0.4176 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4118 PWs) bands (ev): -52.7281 -52.7281 -52.7175 -52.7175 -25.3487 -25.3487 -25.3202 -25.3202 -22.2485 -22.2485 -22.2128 -22.2128 -22.1117 -22.1117 -22.0746 -22.0746 9.8931 9.8931 12.8653 12.8653 13.8477 13.8477 14.4056 14.4056 14.6524 14.6524 15.5597 15.5597 15.8135 15.8135 16.1457 16.1457 16.4306 16.4306 16.7559 16.7559 16.9665 16.9665 17.6286 17.6286 18.6552 18.6552 18.9440 18.9440 19.2670 19.2670 19.5340 19.5340 19.9116 19.9116 21.2241 21.2241 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4129 PWs) bands (ev): -52.7248 -52.7248 -52.7209 -52.7209 -25.3383 -25.3383 -25.3279 -25.3279 -22.2129 -22.2129 -22.2002 -22.2002 -22.1255 -22.1255 -22.1114 -22.1114 9.8513 9.8513 12.8094 12.8094 13.8879 13.8879 14.1130 14.1130 15.0050 15.0050 15.6747 15.6747 15.8179 15.8179 16.0421 16.0421 16.3129 16.3129 16.6534 16.6534 16.8329 16.8329 17.4113 17.4113 18.8645 18.8645 18.9996 18.9996 19.2936 19.2936 19.3000 19.3000 19.5900 19.5900 22.3554 22.3554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4118 PWs) bands (ev): -52.7281 -52.7281 -52.7175 -52.7175 -25.3487 -25.3487 -25.3202 -25.3202 -22.2485 -22.2485 -22.2128 -22.2128 -22.1117 -22.1117 -22.0746 -22.0746 9.8931 9.8931 12.8653 12.8653 13.8477 13.8477 14.4056 14.4056 14.6524 14.6524 15.5597 15.5597 15.8135 15.8135 16.1457 16.1457 16.4306 16.4306 16.7559 16.7559 16.9665 16.9665 17.6286 17.6286 18.6552 18.6552 18.9440 18.9440 19.2670 19.2670 19.5340 19.5340 19.9116 19.9116 21.2241 21.2241 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4122 PWs) bands (ev): -52.7304 -52.7304 -52.7151 -52.7151 -25.3562 -25.3562 -25.3162 -25.3162 -22.2775 -22.2775 -22.2258 -22.2258 -22.0962 -22.0962 -22.0450 -22.0450 9.9859 9.9859 12.6373 12.6373 14.0244 14.0244 14.3422 14.3422 15.1218 15.1218 15.3573 15.3573 15.7255 15.7255 16.2513 16.2513 16.3299 16.3299 16.8800 16.8800 17.4461 17.4461 17.9850 17.9850 18.3640 18.3640 18.9200 18.9200 19.0033 19.0033 19.5963 19.5963 19.8375 19.8375 20.4542 20.4542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4142 PWs) bands (ev): -52.7312 -52.7312 -52.7143 -52.7143 -25.3589 -25.3589 -25.3151 -25.3151 -22.2881 -22.2881 -22.2309 -22.2309 -22.0901 -22.0901 -22.0342 -22.0342 10.0245 10.0245 12.6049 12.6049 14.1042 14.1042 14.2312 14.2312 15.2251 15.2251 15.4408 15.4408 15.9206 15.9206 15.9849 15.9849 16.0903 16.0903 17.4579 17.4579 17.5443 17.5443 18.1144 18.1144 18.1606 18.1606 18.8224 18.8224 18.9815 18.9815 19.5463 19.5463 19.7155 19.7155 20.0976 20.0976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4138 PWs) bands (ev): -52.7264 -52.7264 -52.7191 -52.7191 -25.3448 -25.3448 -25.3260 -25.3260 -22.2537 -22.2537 -22.2282 -22.2282 -22.0942 -22.0942 -22.0709 -22.0709 9.9932 9.9932 12.9441 12.9441 13.7648 13.7648 14.4515 14.4515 14.6737 14.6737 15.4033 15.4033 15.9949 15.9949 16.2835 16.2835 16.3606 16.3606 16.8239 16.8239 17.0276 17.0276 17.6197 17.6197 18.6509 18.6509 18.7068 18.7068 19.2537 19.2537 19.4825 19.4825 19.8232 19.8232 20.8757 20.8757 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4118 PWs) bands (ev): -52.7281 -52.7281 -52.7175 -52.7175 -25.3487 -25.3487 -25.3202 -25.3202 -22.2485 -22.2485 -22.2128 -22.2128 -22.1117 -22.1117 -22.0746 -22.0746 9.8931 9.8931 12.8653 12.8653 13.8477 13.8477 14.4056 14.4056 14.6524 14.6524 15.5597 15.5597 15.8135 15.8135 16.1457 16.1457 16.4306 16.4306 16.7559 16.7559 16.9665 16.9665 17.6286 17.6286 18.6552 18.6552 18.9440 18.9440 19.2670 19.2670 19.5340 19.5340 19.9116 19.9116 21.2241 21.2241 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4117 PWs) bands (ev): -52.7288 -52.7288 -52.7169 -52.7169 -25.3502 -25.3502 -25.3180 -25.3180 -22.2450 -22.2450 -22.2061 -22.2061 -22.1199 -22.1199 -22.0769 -22.0769 9.8288 9.8288 13.0662 13.0662 13.8946 13.8946 14.1346 14.1346 14.4753 14.4753 15.7395 15.7395 16.0099 16.0099 16.0708 16.0708 16.2186 16.2186 16.7093 16.7093 17.1856 17.1856 17.2781 17.2781 18.6561 18.6561 18.9423 18.9423 19.5985 19.5985 19.7001 19.7001 20.1401 20.1401 21.0096 21.0096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4140 PWs) bands (ev): -52.7240 -52.7240 -52.7215 -52.7215 -25.3393 -25.3393 -25.3329 -25.3329 -22.2529 -22.2529 -22.2437 -22.2437 -22.0788 -22.0788 -22.0710 -22.0710 10.0624 10.0624 13.2473 13.2473 13.4627 13.4627 14.1794 14.1794 15.1033 15.1033 15.5805 15.5805 15.9676 15.9676 16.2166 16.2166 16.3186 16.3186 16.6451 16.6451 17.3048 17.3048 17.4610 17.4610 18.6339 18.6339 18.8077 18.8077 19.1516 19.1516 19.2195 19.2195 20.0494 20.0494 20.5719 20.5719 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 0.4176 0.4176 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.1471 ev ! total energy = -449.36725695 Ry Harris-Foulkes estimate = -449.36725695 Ry estimated scf accuracy < 5.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -97.45398883 Ry hartree contribution = 82.40133199 Ry xc contribution = -77.51973323 Ry ewald contribution = -356.79449796 Ry smearing contrib. (-TS) = -0.00036892 Ry convergence has been achieved in 18 iterations Writing output data file FeSiRu2.save init_run : 1.85s CPU 1.96s WALL ( 1 calls) electrons : 87.88s CPU 89.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.74s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 74.35s CPU 75.56s WALL ( 18 calls) sum_band : 12.42s CPU 12.57s WALL ( 18 calls) v_of_rho : 0.04s CPU 0.06s WALL ( 19 calls) v_h : 0.00s CPU 0.00s WALL ( 19 calls) v_xc : 0.04s CPU 0.05s WALL ( 19 calls) newd : 1.05s CPU 1.06s WALL ( 19 calls) mix_rho : 0.04s CPU 0.03s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 1628 calls) cegterg : 70.70s CPU 71.51s WALL ( 792 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.72s WALL ( 792 calls) addusdens : 0.41s CPU 0.42s WALL ( 18 calls) Called by *egterg: h_psi : 50.63s CPU 51.31s WALL ( 2780 calls) s_psi : 1.74s CPU 1.78s WALL ( 2780 calls) g_psi : 0.10s CPU 0.09s WALL ( 1944 calls) cdiaghg : 13.92s CPU 14.07s WALL ( 2736 calls) cegterg:over : 1.72s CPU 1.75s WALL ( 1944 calls) cegterg:upda : 1.45s CPU 1.47s WALL ( 1944 calls) cegterg:last : 0.60s CPU 0.57s WALL ( 792 calls) cdiaghg:chol : 0.90s CPU 0.83s WALL ( 2736 calls) cdiaghg:inve : 0.47s CPU 0.48s WALL ( 2736 calls) cdiaghg:para : 0.78s CPU 0.81s WALL ( 5472 calls) Called by h_psi: h_psi:vloc : 44.61s CPU 45.19s WALL ( 2780 calls) h_psi:vnl : 5.92s CPU 6.02s WALL ( 2780 calls) add_vuspsi : 3.06s CPU 3.07s WALL ( 2780 calls) General routines calbec : 3.70s CPU 3.81s WALL ( 3572 calls) fft : 0.06s CPU 0.08s WALL ( 357 calls) fftw : 50.86s CPU 51.60s WALL ( 495316 calls) Parallel routines fft_scatter : 16.34s CPU 16.97s WALL ( 495673 calls) PWSCF : 1m33.36s CPU 1m36.63s WALL This run was terminated on: 18:16:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=