Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:20 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 46 28 8 1267 594 95 Max 47 29 9 1272 606 99 Sum 1675 1027 301 45671 21595 3479 bravais-lattice index = 14 lattice parameter (alat) = 8.1992 a.u. unit-cell volume = 389.7558 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 8.199157 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 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 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Sn 14.00 118.71000 Sn( 1.00) Ni 10.00 58.69340 Ni( 1.00) Rh 17.00 102.90550 Rh( 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: 45671 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 21595 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 160, 70) NL pseudopotentials 0.17 Mb ( 80, 136) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1268) G-vector shells 0.00 Mb ( 350) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 160, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.29 Mb ( 136, 2, 70) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 57.99767, renormalised to 58.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 42.7 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 1.1 total cpu time spent up to now is 14.7 secs total energy = -716.16784999 Ry Harris-Foulkes estimate = -716.60089020 Ry estimated scf accuracy < 0.51514298 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 3.2 total cpu time spent up to now is 21.6 secs total energy = -714.75372116 Ry Harris-Foulkes estimate = -718.03106364 Ry estimated scf accuracy < 24.18689073 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 3.3 total cpu time spent up to now is 28.4 secs total energy = -716.37161152 Ry Harris-Foulkes estimate = -716.69388927 Ry estimated scf accuracy < 1.49922069 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 2.0 total cpu time spent up to now is 33.5 secs total energy = -716.49216514 Ry Harris-Foulkes estimate = -716.49884428 Ry estimated scf accuracy < 0.05483622 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-05, avg # of iterations = 1.2 total cpu time spent up to now is 37.8 secs total energy = -716.49442140 Ry Harris-Foulkes estimate = -716.49486080 Ry estimated scf accuracy < 0.00195461 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 3.5 total cpu time spent up to now is 43.6 secs total energy = -716.49466999 Ry Harris-Foulkes estimate = -716.49470859 Ry estimated scf accuracy < 0.00009775 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 2.4 total cpu time spent up to now is 49.3 secs total energy = -716.49468764 Ry Harris-Foulkes estimate = -716.49469450 Ry estimated scf accuracy < 0.00003395 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-08, avg # of iterations = 1.0 total cpu time spent up to now is 53.6 secs total energy = -716.49469108 Ry Harris-Foulkes estimate = -716.49469305 Ry estimated scf accuracy < 0.00001980 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 1.0 total cpu time spent up to now is 57.8 secs total energy = -716.49469218 Ry Harris-Foulkes estimate = -716.49469219 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 3.2 total cpu time spent up to now is 63.9 secs total energy = -716.49469221 Ry Harris-Foulkes estimate = -716.49469222 Ry estimated scf accuracy < 0.00000034 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 1.0 total cpu time spent up to now is 68.2 secs total energy = -716.49469220 Ry Harris-Foulkes estimate = -716.49469221 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 1.0 total cpu time spent up to now is 72.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -59.4630 -59.4630 -59.4431 -59.4431 -30.1117 -30.1117 -30.0436 -30.0436 -26.2330 -26.2330 -26.2330 -26.2330 -26.1394 -26.1394 -26.1394 -26.1394 -3.1696 -3.1696 -3.1696 -3.1696 -2.1679 -2.1679 -2.1338 -2.1338 -2.1338 -2.1338 8.0940 8.0940 13.7537 13.7537 13.8093 13.8093 13.8093 13.8093 14.5572 14.5572 14.5572 14.5572 16.5641 16.5641 16.5641 16.5641 16.6894 16.6894 18.1286 18.1286 18.1286 18.1286 18.1818 18.1818 18.1818 18.1818 18.3223 18.3223 18.6462 18.6462 18.6462 18.6462 20.8096 20.8096 23.4599 23.4599 24.1525 24.1525 24.1525 24.1525 24.2957 24.2957 24.6853 24.6853 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 0.0331 0.0331 0.0331 0.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2698 PWs) bands (ev): -59.4620 -59.4620 -59.4439 -59.4439 -30.1083 -30.1083 -30.0471 -30.0471 -26.2284 -26.2284 -26.2284 -26.2284 -26.1447 -26.1447 -26.1441 -26.1441 -3.1701 -3.1701 -3.1691 -3.1691 -2.1680 -2.1680 -2.1339 -2.1339 -2.1325 -2.1325 8.3417 8.3417 13.5983 13.5983 13.8543 13.8543 13.8880 13.8880 14.7085 14.7085 14.7150 14.7150 16.4981 16.4981 16.5480 16.5480 16.6797 16.6797 17.6285 17.6285 17.8812 17.8812 17.9331 17.9331 18.1498 18.1498 18.1722 18.1722 18.6001 18.6001 18.6315 18.6315 21.1676 21.1676 22.4288 22.4288 23.3832 23.3832 23.7453 23.7453 24.4528 24.4528 24.6637 24.6637 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 0.5025 0.5025 0.0915 0.0915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2674 PWs) bands (ev): -59.4591 -59.4591 -59.4466 -59.4466 -30.0990 -30.0990 -30.0569 -30.0569 -26.2158 -26.2158 -26.2156 -26.2156 -26.1588 -26.1588 -26.1572 -26.1572 -3.1720 -3.1720 -3.1684 -3.1684 -2.1690 -2.1690 -2.1346 -2.1346 -2.1300 -2.1300 9.0145 9.0145 13.1699 13.1699 14.0897 14.0897 14.1200 14.1200 15.0905 15.0905 15.1135 15.1135 16.3032 16.3032 16.3513 16.3513 16.3915 16.3915 16.8990 16.8990 17.2879 17.2879 17.3236 17.3236 18.1013 18.1013 18.1484 18.1484 18.4348 18.4348 18.4389 18.4389 20.0392 20.0392 22.3790 22.3790 23.1595 23.1595 23.3794 23.3794 24.4035 24.4035 24.6121 24.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2695 PWs) bands (ev): -59.4551 -59.4551 -59.4506 -59.4506 -30.0856 -30.0856 -30.0707 -30.0707 -26.1981 -26.1981 -26.1970 -26.1970 -26.1780 -26.1780 -26.1761 -26.1761 -3.1741 -3.1741 -3.1684 -3.1684 -2.1703 -2.1703 -2.1353 -2.1353 -2.1288 -2.1288 9.7877 9.7877 12.6377 12.6377 14.3713 14.3713 14.3884 14.3884 15.5561 15.5561 15.5572 15.5572 15.7486 15.7486 15.9887 15.9887 16.0768 16.0768 16.6291 16.6291 16.8305 16.8305 17.0487 17.0487 18.0666 18.0666 18.1200 18.1200 18.2266 18.2266 18.2707 18.2707 18.7068 18.7068 22.9078 22.9078 23.0634 23.0634 23.2475 23.2475 24.2417 24.2417 24.3287 24.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2698 PWs) bands (ev): -59.4620 -59.4620 -59.4439 -59.4439 -30.1083 -30.1083 -30.0471 -30.0471 -26.2284 -26.2284 -26.2284 -26.2284 -26.1447 -26.1447 -26.1441 -26.1441 -3.1701 -3.1701 -3.1691 -3.1691 -2.1680 -2.1680 -2.1339 -2.1339 -2.1325 -2.1325 8.3417 8.3417 13.5983 13.5983 13.8543 13.8543 13.8880 13.8880 14.7085 14.7085 14.7150 14.7150 16.4981 16.4981 16.5480 16.5480 16.6797 16.6797 17.6285 17.6285 17.8812 17.8812 17.9331 17.9331 18.1498 18.1498 18.1722 18.1722 18.6001 18.6001 18.6315 18.6315 21.1676 21.1676 22.4288 22.4288 23.3832 23.3832 23.7453 23.7453 24.4528 24.4528 24.6637 24.6637 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 0.5025 0.5025 0.0915 0.0915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2693 PWs) bands (ev): -59.4617 -59.4617 -59.4442 -59.4442 -30.1074 -30.1074 -30.0481 -30.0481 -26.2348 -26.2348 -26.2194 -26.2194 -26.1537 -26.1537 -26.1377 -26.1377 -3.1701 -3.1701 -3.1692 -3.1692 -2.1682 -2.1682 -2.1336 -2.1336 -2.1326 -2.1326 8.4231 8.4231 13.3553 13.3553 14.0209 14.0209 14.0517 14.0517 14.6624 14.6624 14.7813 14.7813 16.4135 16.4135 16.5822 16.5822 16.6764 16.6764 17.6977 17.6977 17.7091 17.7091 17.8393 17.8393 18.0720 18.0720 18.1972 18.1972 18.6042 18.6042 18.6325 18.6325 21.2170 21.2170 22.5709 22.5709 22.5746 22.5746 22.9879 22.9879 24.2609 24.2609 25.1364 25.1364 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 0.4282 0.4282 0.0856 0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2683 PWs) bands (ev): -59.4596 -59.4596 -59.4462 -59.4462 -30.1007 -30.1007 -30.0553 -30.0553 -26.2319 -26.2319 -26.2040 -26.2040 -26.1700 -26.1700 -26.1413 -26.1413 -3.1716 -3.1716 -3.1692 -3.1692 -2.1692 -2.1692 -2.1342 -2.1342 -2.1310 -2.1310 8.9513 8.9513 13.0553 13.0553 14.2193 14.2193 14.3119 14.3119 14.9063 14.9063 15.0503 15.0503 16.0598 16.0598 16.5440 16.5440 16.6180 16.6180 16.9900 16.9900 17.2803 17.2803 17.4963 17.4963 17.9942 17.9942 18.1765 18.1765 18.5045 18.5045 18.5243 18.5243 20.6232 20.6232 21.4859 21.4859 21.8580 21.8580 22.8683 22.8683 24.9386 24.9386 25.4811 25.4811 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2687 PWs) bands (ev): -59.4562 -59.4562 -59.4494 -59.4494 -30.0896 -30.0896 -30.0669 -30.0669 -26.2203 -26.2203 -26.1894 -26.1894 -26.1853 -26.1853 -26.1538 -26.1538 -3.1735 -3.1735 -3.1691 -3.1691 -2.1703 -2.1703 -2.1349 -2.1349 -2.1295 -2.1295 9.7053 9.7053 12.8207 12.8207 14.2607 14.2607 14.5658 14.5658 15.2458 15.2458 15.3366 15.3366 15.7355 15.7355 16.2228 16.2228 16.3558 16.3558 16.5953 16.5953 16.7872 16.7872 17.3029 17.3029 17.9912 17.9912 18.1098 18.1098 18.3054 18.3054 18.3407 18.3407 19.0325 19.0325 21.3040 21.3040 21.6592 21.6592 23.2956 23.2956 25.2815 25.2815 25.8779 25.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2692 PWs) bands (ev): -59.4534 -59.4534 -59.4523 -59.4523 -30.0804 -30.0804 -30.0763 -30.0763 -26.2077 -26.2077 -26.2022 -26.2022 -26.1725 -26.1725 -26.1669 -26.1669 -3.1741 -3.1741 -3.1691 -3.1691 -2.1705 -2.1705 -2.1351 -2.1351 -2.1292 -2.1292 10.0222 10.0222 12.7345 12.7345 14.2661 14.2661 14.5301 14.5301 15.1455 15.1455 15.6862 15.6862 15.8137 15.8137 15.9711 15.9711 16.1916 16.1916 16.5212 16.5212 16.7265 16.7265 17.1229 17.1229 17.9987 17.9987 18.0523 18.0523 18.2917 18.2917 18.3321 18.3321 18.5476 18.5476 21.2081 21.2081 21.8251 21.8251 23.3738 23.3738 25.0474 25.0474 25.7414 25.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2680 PWs) bands (ev): -59.4573 -59.4573 -59.4484 -59.4484 -30.0932 -30.0932 -30.0631 -30.0631 -26.2217 -26.2217 -26.1937 -26.1937 -26.1808 -26.1808 -26.1522 -26.1522 -3.1729 -3.1729 -3.1689 -3.1689 -2.1698 -2.1698 -2.1345 -2.1345 -2.1300 -2.1300 9.4523 9.4523 13.0103 13.0103 14.1889 14.1889 14.3969 14.3969 15.0333 15.0333 15.4737 15.4737 15.9468 15.9468 16.0467 16.0467 16.3760 16.3760 16.7317 16.7317 17.0138 17.0138 17.1611 17.1611 17.9897 17.9897 18.1151 18.1151 18.3541 18.3541 18.5326 18.5326 19.5758 19.5758 21.2113 21.2113 22.3040 22.3040 23.1900 23.1900 24.5453 24.5453 25.8150 25.8150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2697 PWs) bands (ev): -59.4603 -59.4603 -59.4455 -59.4455 -30.1032 -30.1032 -30.0526 -30.0526 -26.2291 -26.2291 -26.2137 -26.2137 -26.1599 -26.1599 -26.1439 -26.1439 -3.1712 -3.1712 -3.1691 -3.1691 -2.1688 -2.1688 -2.1341 -2.1341 -2.1316 -2.1316 8.7311 8.7311 13.3073 13.3073 13.9164 13.9164 14.2252 14.2252 14.7920 14.7920 15.0152 15.0152 16.3228 16.3228 16.4903 16.4903 16.5830 16.5830 17.2150 17.2150 17.3838 17.3838 17.5622 17.5622 18.0650 18.0650 18.1597 18.1597 18.4997 18.4997 18.6383 18.6383 21.2175 21.2175 21.5234 21.5234 22.6711 22.6711 23.0459 23.0459 24.1852 24.1852 25.6462 25.6462 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 0.9994 0.9994 0.0573 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2674 PWs) bands (ev): -59.4591 -59.4591 -59.4466 -59.4466 -30.0990 -30.0990 -30.0569 -30.0569 -26.2158 -26.2158 -26.2156 -26.2156 -26.1588 -26.1588 -26.1572 -26.1572 -3.1720 -3.1720 -3.1684 -3.1684 -2.1690 -2.1690 -2.1346 -2.1346 -2.1300 -2.1300 9.0145 9.0145 13.1699 13.1699 14.0897 14.0897 14.1200 14.1200 15.0905 15.0905 15.1135 15.1135 16.3032 16.3032 16.3513 16.3513 16.3915 16.3915 16.8990 16.8990 17.2879 17.2879 17.3236 17.3236 18.1013 18.1013 18.1484 18.1484 18.4348 18.4348 18.4389 18.4389 20.0392 20.0392 22.3790 22.3790 23.1595 23.1595 23.3794 23.3794 24.4035 24.4035 24.6121 24.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2683 PWs) bands (ev): -59.4596 -59.4596 -59.4462 -59.4462 -30.1007 -30.1007 -30.0553 -30.0553 -26.2319 -26.2319 -26.2040 -26.2040 -26.1700 -26.1700 -26.1413 -26.1413 -3.1716 -3.1716 -3.1692 -3.1692 -2.1692 -2.1692 -2.1342 -2.1342 -2.1310 -2.1310 8.9513 8.9513 13.0553 13.0553 14.2193 14.2193 14.3119 14.3119 14.9063 14.9063 15.0503 15.0503 16.0598 16.0598 16.5440 16.5440 16.6180 16.6180 16.9900 16.9900 17.2803 17.2803 17.4963 17.4963 17.9942 17.9942 18.1765 18.1765 18.5045 18.5045 18.5243 18.5243 20.6232 20.6232 21.4859 21.4859 21.8580 21.8580 22.8683 22.8683 24.9386 24.9386 25.4811 25.4811 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2666 PWs) bands (ev): -59.4587 -59.4587 -59.4469 -59.4469 -30.0979 -30.0979 -30.0585 -30.0585 -26.2390 -26.2390 -26.1887 -26.1887 -26.1857 -26.1857 -26.1341 -26.1341 -3.1722 -3.1722 -3.1696 -3.1696 -2.1699 -2.1699 -2.1346 -2.1346 -2.1300 -2.1300 9.2972 9.2972 12.7201 12.7201 14.6923 14.6923 14.7145 14.7145 14.9333 14.9333 14.9874 14.9874 15.6275 15.6275 16.6107 16.6107 16.7273 16.7273 16.9885 16.9885 17.0672 17.0672 17.4665 17.4665 17.7931 17.7931 18.1739 18.1739 18.3812 18.3812 18.6011 18.6011 20.2822 20.2822 20.5388 20.5388 20.5866 20.5866 22.7872 22.7872 24.0541 24.0541 27.1129 27.1129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4845 0.4845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2700 PWs) bands (ev): -59.4568 -59.4568 -59.4490 -59.4490 -30.0914 -30.0914 -30.0657 -30.0657 -26.2362 -26.2362 -26.2016 -26.2016 -26.1732 -26.1732 -26.1375 -26.1375 -3.1738 -3.1738 -3.1704 -3.1704 -2.1713 -2.1713 -2.1355 -2.1355 -2.1295 -2.1295 9.8833 9.8833 12.6676 12.6676 14.6517 14.6517 14.8886 14.8886 15.0004 15.0004 15.2277 15.2277 15.5229 15.5229 16.3772 16.3772 16.5608 16.5608 16.6628 16.6628 16.8498 16.8498 17.5375 17.5375 17.7418 17.7418 18.0928 18.0928 18.2651 18.2651 18.4692 18.4692 19.2487 19.2487 19.8313 19.8313 20.0291 20.0291 23.2939 23.2939 24.7751 24.7751 27.4596 27.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2672 PWs) bands (ev): -59.4539 -59.4539 -59.4516 -59.4516 -30.0823 -30.0823 -30.0750 -30.0750 -26.2239 -26.2239 -26.2142 -26.2142 -26.1606 -26.1606 -26.1505 -26.1505 -3.1737 -3.1737 -3.1705 -3.1705 -2.1711 -2.1711 -2.1350 -2.1350 -2.1295 -2.1295 10.2553 10.2553 13.0703 13.0703 13.9920 13.9920 14.6300 14.6300 14.9852 14.9852 15.4655 15.4655 15.9733 15.9733 16.1886 16.1886 16.2759 16.2759 16.5232 16.5232 16.7765 16.7765 17.2473 17.2473 17.8703 17.8703 17.9123 17.9123 18.2888 18.2888 18.4777 18.4777 18.5978 18.5978 19.6948 19.6948 20.1991 20.1991 23.4395 23.4395 26.7396 26.7396 27.1100 27.1100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5443 0.5443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2674 PWs) bands (ev): -59.4547 -59.4547 -59.4509 -59.4509 -30.0847 -30.0847 -30.0722 -30.0722 -26.2212 -26.2212 -26.2043 -26.2043 -26.1704 -26.1704 -26.1532 -26.1532 -3.1734 -3.1734 -3.1700 -3.1700 -2.1705 -2.1705 -2.1344 -2.1344 -2.1301 -2.1301 10.0205 10.0205 13.1955 13.1955 14.0318 14.0318 14.5489 14.5489 14.7472 14.7472 15.7180 15.7180 15.9259 15.9259 16.0783 16.0783 16.1033 16.1033 16.5806 16.5806 16.8764 16.8764 16.9790 16.9790 17.8711 17.8711 18.0281 18.0281 18.4494 18.4494 18.5917 18.5917 19.0967 19.0967 19.7743 19.7743 21.0022 21.0022 23.3724 23.3724 26.0593 26.0593 27.1274 27.1274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6514 0.6514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2680 PWs) bands (ev): -59.4573 -59.4573 -59.4484 -59.4484 -30.0932 -30.0932 -30.0631 -30.0631 -26.2217 -26.2217 -26.1937 -26.1937 -26.1808 -26.1808 -26.1522 -26.1522 -3.1729 -3.1729 -3.1689 -3.1689 -2.1698 -2.1698 -2.1345 -2.1345 -2.1300 -2.1300 9.4523 9.4523 13.0103 13.0103 14.1889 14.1889 14.3969 14.3969 15.0333 15.0333 15.4737 15.4737 15.9468 15.9468 16.0467 16.0467 16.3760 16.3760 16.7317 16.7317 17.0138 17.0138 17.1611 17.1611 17.9897 17.9897 18.1151 18.1151 18.3541 18.3541 18.5326 18.5326 19.5758 19.5758 21.2113 21.2113 22.3040 22.3040 23.1900 23.1900 24.5453 24.5453 25.8150 25.8150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2695 PWs) bands (ev): -59.4551 -59.4551 -59.4506 -59.4506 -30.0856 -30.0856 -30.0707 -30.0707 -26.1981 -26.1981 -26.1970 -26.1970 -26.1780 -26.1780 -26.1761 -26.1761 -3.1741 -3.1741 -3.1684 -3.1684 -2.1703 -2.1703 -2.1353 -2.1353 -2.1288 -2.1288 9.7877 9.7877 12.6377 12.6377 14.3713 14.3713 14.3884 14.3884 15.5561 15.5561 15.5572 15.5572 15.7486 15.7486 15.9887 15.9887 16.0768 16.0768 16.6291 16.6291 16.8305 16.8305 17.0487 17.0487 18.0666 18.0666 18.1200 18.1200 18.2266 18.2266 18.2707 18.2707 18.7068 18.7068 22.9078 22.9078 23.0634 23.0634 23.2475 23.2475 24.2417 24.2417 24.3287 24.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 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 0.0000 ( 2687 PWs) bands (ev): -59.4562 -59.4562 -59.4494 -59.4494 -30.0896 -30.0896 -30.0669 -30.0669 -26.2203 -26.2203 -26.1894 -26.1894 -26.1853 -26.1853 -26.1538 -26.1538 -3.1735 -3.1735 -3.1691 -3.1691 -2.1703 -2.1703 -2.1349 -2.1349 -2.1295 -2.1295 9.7053 9.7053 12.8207 12.8207 14.2607 14.2607 14.5658 14.5658 15.2458 15.2458 15.3366 15.3366 15.7355 15.7355 16.2228 16.2228 16.3558 16.3558 16.5953 16.5953 16.7872 16.7872 17.3029 17.3029 17.9912 17.9912 18.1098 18.1098 18.3054 18.3054 18.3407 18.3407 19.0325 19.0325 21.3040 21.3040 21.6592 21.6592 23.2956 23.2956 25.2815 25.2815 25.8779 25.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2700 PWs) bands (ev): -59.4568 -59.4568 -59.4490 -59.4490 -30.0914 -30.0914 -30.0657 -30.0657 -26.2362 -26.2362 -26.2016 -26.2016 -26.1732 -26.1732 -26.1375 -26.1375 -3.1738 -3.1738 -3.1704 -3.1704 -2.1713 -2.1713 -2.1355 -2.1355 -2.1295 -2.1295 9.8833 9.8833 12.6676 12.6676 14.6517 14.6517 14.8886 14.8886 15.0004 15.0004 15.2277 15.2277 15.5229 15.5229 16.3772 16.3772 16.5608 16.5608 16.6628 16.6628 16.8498 16.8498 17.5375 17.5375 17.7418 17.7418 18.0928 18.0928 18.2651 18.2651 18.4692 18.4692 19.2487 19.2487 19.8313 19.8313 20.0291 20.0291 23.2939 23.2939 24.7751 24.7751 27.4596 27.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2698 PWs) bands (ev): -59.4564 -59.4564 -59.4493 -59.4493 -30.0906 -30.0906 -30.0670 -30.0670 -26.2424 -26.2424 -26.2111 -26.2111 -26.1639 -26.1639 -26.1312 -26.1312 -3.1747 -3.1747 -3.1708 -3.1708 -2.1724 -2.1724 -2.1366 -2.1366 -2.1283 -2.1283 10.2031 10.2031 12.5611 12.5611 14.5002 14.5002 14.9100 14.9100 15.1981 15.1981 15.5049 15.5049 15.5770 15.5770 16.1714 16.1714 16.2624 16.2624 17.1454 17.1454 17.1745 17.1745 17.4758 17.4758 17.6363 17.6363 18.0331 18.0331 18.1025 18.1025 18.5618 18.5618 18.8941 18.8941 18.9256 18.9256 19.3954 19.3954 23.2198 23.2198 24.0007 24.0007 29.5137 29.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9439 0.9439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2670 PWs) bands (ev): -59.4554 -59.4554 -59.4502 -59.4502 -30.0873 -30.0873 -30.0703 -30.0703 -26.2381 -26.2381 -26.2155 -26.2155 -26.1594 -26.1594 -26.1358 -26.1358 -3.1743 -3.1743 -3.1708 -3.1708 -2.1721 -2.1721 -2.1361 -2.1361 -2.1283 -2.1283 10.3649 10.3649 12.8049 12.8049 14.2672 14.2672 14.5495 14.5495 15.2975 15.2975 15.5751 15.5751 15.9738 15.9738 16.0439 16.0439 16.1402 16.1402 16.9542 16.9542 16.9921 16.9921 17.5016 17.5016 17.6362 17.6362 17.9771 17.9771 18.0794 18.0794 18.5528 18.5528 18.5666 18.5666 19.0223 19.0223 19.3360 19.3360 23.4548 23.4548 24.6912 24.6912 29.0644 29.0644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9703 0.9703 0.9219 0.9219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2672 PWs) bands (ev): -59.4539 -59.4539 -59.4516 -59.4516 -30.0823 -30.0823 -30.0750 -30.0750 -26.2239 -26.2239 -26.2142 -26.2142 -26.1606 -26.1606 -26.1505 -26.1505 -3.1737 -3.1737 -3.1705 -3.1705 -2.1711 -2.1711 -2.1350 -2.1350 -2.1295 -2.1295 10.2553 10.2553 13.0703 13.0703 13.9920 13.9920 14.6300 14.6300 14.9852 14.9852 15.4655 15.4655 15.9733 15.9733 16.1886 16.1886 16.2759 16.2759 16.5232 16.5232 16.7765 16.7765 17.2473 17.2473 17.8703 17.8703 17.9123 17.9123 18.2888 18.2888 18.4777 18.4777 18.5978 18.5978 19.6948 19.6948 20.1991 20.1991 23.4395 23.4395 26.7396 26.7396 27.1100 27.1100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5443 0.5443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2692 PWs) bands (ev): -59.4534 -59.4534 -59.4523 -59.4523 -30.0804 -30.0804 -30.0763 -30.0763 -26.2077 -26.2077 -26.2022 -26.2022 -26.1725 -26.1725 -26.1669 -26.1669 -3.1741 -3.1741 -3.1691 -3.1691 -2.1705 -2.1705 -2.1351 -2.1351 -2.1292 -2.1292 10.0222 10.0222 12.7345 12.7345 14.2661 14.2661 14.5301 14.5301 15.1455 15.1455 15.6862 15.6862 15.8137 15.8137 15.9711 15.9711 16.1916 16.1916 16.5212 16.5212 16.7265 16.7265 17.1229 17.1229 17.9987 17.9987 18.0523 18.0523 18.2917 18.2917 18.3321 18.3321 18.5476 18.5476 21.2081 21.2081 21.8251 21.8251 23.3738 23.3738 25.0474 25.0474 25.7414 25.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2683 PWs) bands (ev): -59.4596 -59.4596 -59.4462 -59.4462 -30.1007 -30.1007 -30.0553 -30.0553 -26.2319 -26.2319 -26.2040 -26.2040 -26.1700 -26.1700 -26.1413 -26.1413 -3.1716 -3.1716 -3.1692 -3.1692 -2.1692 -2.1692 -2.1342 -2.1342 -2.1310 -2.1310 8.9513 8.9513 13.0553 13.0553 14.2193 14.2193 14.3119 14.3119 14.9063 14.9063 15.0503 15.0503 16.0598 16.0598 16.5440 16.5440 16.6180 16.6180 16.9900 16.9900 17.2803 17.2803 17.4963 17.4963 17.9942 17.9942 18.1765 18.1765 18.5045 18.5045 18.5243 18.5243 20.6232 20.6232 21.4859 21.4859 21.8580 21.8580 22.8683 22.8683 24.9386 24.9386 25.4811 25.4811 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 2697 PWs) bands (ev): -59.4603 -59.4603 -59.4455 -59.4455 -30.1032 -30.1032 -30.0526 -30.0526 -26.2291 -26.2291 -26.2137 -26.2137 -26.1599 -26.1599 -26.1439 -26.1439 -3.1712 -3.1712 -3.1691 -3.1691 -2.1688 -2.1688 -2.1341 -2.1341 -2.1316 -2.1316 8.7311 8.7311 13.3073 13.3073 13.9164 13.9164 14.2252 14.2252 14.7920 14.7920 15.0152 15.0152 16.3228 16.3228 16.4903 16.4903 16.5830 16.5830 17.2150 17.2150 17.3838 17.3838 17.5622 17.5622 18.0650 18.0650 18.1597 18.1597 18.4997 18.4997 18.6383 18.6383 21.2175 21.2175 21.5234 21.5234 22.6711 22.6711 23.0459 23.0459 24.1852 24.1852 25.6462 25.6462 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 0.9994 0.9994 0.0573 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2698 PWs) bands (ev): -59.4575 -59.4575 -59.4482 -59.4482 -30.0938 -30.0938 -30.0627 -30.0627 -26.2307 -26.2307 -26.1886 -26.1886 -26.1860 -26.1860 -26.1429 -26.1429 -3.1730 -3.1730 -3.1698 -3.1698 -2.1703 -2.1703 -2.1346 -2.1346 -2.1304 -2.1304 9.5230 9.5230 12.8772 12.8772 14.4586 14.4586 14.5798 14.5798 14.9240 14.9240 15.3207 15.3207 15.7186 15.7186 16.3565 16.3565 16.4098 16.4098 16.7662 16.7662 16.9245 16.9245 17.3384 17.3384 17.8720 17.8720 18.1426 18.1426 18.3918 18.3918 18.5376 18.5376 20.0377 20.0377 20.2662 20.2662 20.8069 20.8069 23.7035 23.7035 25.2838 25.2838 25.4394 25.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2685 PWs) bands (ev): -59.4545 -59.4545 -59.4512 -59.4512 -30.0840 -30.0840 -30.0730 -30.0730 -26.2223 -26.2223 -26.2074 -26.2074 -26.1674 -26.1674 -26.1521 -26.1521 -3.1737 -3.1737 -3.1702 -3.1702 -2.1709 -2.1709 -2.1346 -2.1346 -2.1300 -2.1300 10.1025 10.1025 12.9994 12.9994 14.0975 14.0975 14.7765 14.7765 14.8075 14.8075 15.5936 15.5936 15.8047 15.8047 16.0898 16.0898 16.2815 16.2815 16.5751 16.5751 16.7453 16.7453 17.2188 17.2188 17.8736 17.8736 18.0472 18.0472 18.3146 18.3146 18.4765 18.4765 18.7615 18.7615 20.1188 20.1188 20.3661 20.3661 24.2987 24.2987 25.1350 25.1350 26.9915 26.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2687 PWs) bands (ev): -59.4562 -59.4562 -59.4494 -59.4494 -30.0896 -30.0896 -30.0669 -30.0669 -26.2203 -26.2203 -26.1894 -26.1894 -26.1853 -26.1853 -26.1538 -26.1538 -3.1735 -3.1735 -3.1691 -3.1691 -2.1703 -2.1703 -2.1349 -2.1349 -2.1295 -2.1295 9.7053 9.7053 12.8207 12.8207 14.2607 14.2607 14.5658 14.5658 15.2458 15.2458 15.3366 15.3366 15.7355 15.7355 16.2228 16.2228 16.3558 16.3558 16.5953 16.5953 16.7872 16.7872 17.3029 17.3029 17.9912 17.9912 18.1098 18.1098 18.3054 18.3054 18.3407 18.3407 19.0325 19.0325 21.3040 21.3040 21.6592 21.6592 23.2956 23.2956 25.2815 25.2815 25.8779 25.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2680 PWs) bands (ev): -59.4573 -59.4573 -59.4484 -59.4484 -30.0932 -30.0932 -30.0631 -30.0631 -26.2217 -26.2217 -26.1937 -26.1937 -26.1808 -26.1808 -26.1522 -26.1522 -3.1729 -3.1729 -3.1689 -3.1689 -2.1698 -2.1698 -2.1345 -2.1345 -2.1300 -2.1300 9.4523 9.4523 13.0103 13.0103 14.1889 14.1889 14.3969 14.3969 15.0333 15.0333 15.4737 15.4737 15.9468 15.9468 16.0467 16.0467 16.3760 16.3760 16.7317 16.7317 17.0138 17.0138 17.1611 17.1611 17.9897 17.9897 18.1151 18.1151 18.3541 18.3541 18.5326 18.5326 19.5758 19.5758 21.2113 21.2113 22.3040 22.3040 23.1900 23.1900 24.5453 24.5453 25.8150 25.8150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2698 PWs) bands (ev): -59.4575 -59.4575 -59.4482 -59.4482 -30.0938 -30.0938 -30.0627 -30.0627 -26.2307 -26.2307 -26.1886 -26.1886 -26.1860 -26.1860 -26.1429 -26.1429 -3.1730 -3.1730 -3.1698 -3.1698 -2.1703 -2.1703 -2.1346 -2.1346 -2.1304 -2.1304 9.5230 9.5230 12.8772 12.8772 14.4586 14.4586 14.5798 14.5798 14.9240 14.9240 15.3207 15.3207 15.7186 15.7186 16.3565 16.3565 16.4098 16.4098 16.7662 16.7662 16.9245 16.9245 17.3384 17.3384 17.8720 17.8720 18.1426 18.1426 18.3918 18.3918 18.5376 18.5376 20.0377 20.0377 20.2662 20.2662 20.8069 20.8069 23.7035 23.7035 25.2838 25.2838 25.4394 25.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2700 PWs) bands (ev): -59.4568 -59.4568 -59.4490 -59.4490 -30.0914 -30.0914 -30.0657 -30.0657 -26.2362 -26.2362 -26.2016 -26.2016 -26.1732 -26.1732 -26.1375 -26.1375 -3.1738 -3.1738 -3.1704 -3.1704 -2.1713 -2.1713 -2.1355 -2.1355 -2.1295 -2.1295 9.8833 9.8833 12.6676 12.6676 14.6517 14.6517 14.8886 14.8886 15.0004 15.0004 15.2277 15.2277 15.5229 15.5229 16.3772 16.3772 16.5608 16.5608 16.6628 16.6628 16.8498 16.8498 17.5375 17.5375 17.7418 17.7418 18.0928 18.0928 18.2651 18.2651 18.4692 18.4692 19.2487 19.2487 19.8313 19.8313 20.0291 20.0291 23.2939 23.2939 24.7751 24.7751 27.4596 27.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2682 PWs) bands (ev): -59.4552 -59.4552 -59.4504 -59.4504 -30.0865 -30.0865 -30.0710 -30.0710 -26.2339 -26.2339 -26.2132 -26.2132 -26.1617 -26.1617 -26.1402 -26.1402 -3.1739 -3.1739 -3.1710 -3.1710 -2.1717 -2.1717 -2.1355 -2.1355 -2.1293 -2.1293 10.2702 10.2702 12.8765 12.8765 14.3722 14.3722 14.4619 14.4619 15.2731 15.2731 15.4436 15.4436 15.8355 15.8355 16.1837 16.1837 16.2991 16.2991 16.5066 16.5066 17.0029 17.0029 17.4194 17.4194 17.7282 17.7282 18.0638 18.0638 18.1155 18.1155 18.5845 18.5845 18.7085 18.7085 19.2629 19.2629 19.4653 19.4653 24.0735 24.0735 25.0459 25.0459 27.1965 27.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7610 0.7610 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2673 PWs) bands (ev): -59.4532 -59.4532 -59.4524 -59.4524 -30.0800 -30.0800 -30.0775 -30.0775 -26.2238 -26.2238 -26.2203 -26.2203 -26.1543 -26.1543 -26.1508 -26.1508 -3.1735 -3.1735 -3.1713 -3.1713 -2.1713 -2.1713 -2.1346 -2.1346 -2.1302 -2.1302 10.3589 10.3589 13.4564 13.4564 13.6768 13.6768 14.3893 14.3893 15.2501 15.2501 15.5727 15.5727 15.8739 15.8739 16.1430 16.1430 16.2240 16.2240 16.4732 16.4732 16.9338 16.9338 17.1942 17.1942 17.8539 17.8539 17.9927 17.9927 18.2514 18.2514 18.3179 18.3179 18.7190 18.7190 19.3681 19.3681 19.5222 19.5222 24.4848 24.4848 26.4217 26.4217 26.8334 26.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2685 PWs) bands (ev): -59.4545 -59.4545 -59.4512 -59.4512 -30.0840 -30.0840 -30.0730 -30.0730 -26.2223 -26.2223 -26.2074 -26.2074 -26.1674 -26.1674 -26.1521 -26.1521 -3.1737 -3.1737 -3.1702 -3.1702 -2.1709 -2.1709 -2.1346 -2.1346 -2.1300 -2.1300 10.1025 10.1025 12.9994 12.9994 14.0975 14.0975 14.7765 14.7765 14.8075 14.8075 15.5936 15.5936 15.8047 15.8047 16.0898 16.0898 16.2815 16.2815 16.5751 16.5751 16.7453 16.7453 17.2188 17.2188 17.8736 17.8736 18.0472 18.0472 18.3146 18.3146 18.4765 18.4765 18.7615 18.7615 20.1188 20.1188 20.3661 20.3661 24.2987 24.2987 25.1350 25.1350 26.9915 26.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2692 PWs) bands (ev): -59.4534 -59.4534 -59.4523 -59.4523 -30.0804 -30.0804 -30.0763 -30.0763 -26.2077 -26.2077 -26.2022 -26.2022 -26.1725 -26.1725 -26.1669 -26.1669 -3.1741 -3.1741 -3.1691 -3.1691 -2.1705 -2.1705 -2.1351 -2.1351 -2.1292 -2.1292 10.0222 10.0222 12.7345 12.7345 14.2661 14.2661 14.5301 14.5301 15.1455 15.1455 15.6862 15.6862 15.8137 15.8137 15.9711 15.9711 16.1916 16.1916 16.5212 16.5212 16.7265 16.7265 17.1229 17.1229 17.9987 17.9987 18.0523 18.0523 18.2917 18.2917 18.3321 18.3321 18.5476 18.5476 21.2081 21.2081 21.8251 21.8251 23.3738 23.3738 25.0474 25.0474 25.7414 25.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9795 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 0.4666 ( 2685 PWs) bands (ev): -59.4545 -59.4545 -59.4512 -59.4512 -30.0840 -30.0840 -30.0730 -30.0730 -26.2223 -26.2223 -26.2074 -26.2074 -26.1674 -26.1674 -26.1521 -26.1521 -3.1737 -3.1737 -3.1702 -3.1702 -2.1709 -2.1709 -2.1346 -2.1346 -2.1300 -2.1300 10.1025 10.1025 12.9994 12.9994 14.0975 14.0975 14.7765 14.7765 14.8075 14.8075 15.5936 15.5936 15.8047 15.8047 16.0898 16.0898 16.2815 16.2815 16.5751 16.5751 16.7453 16.7453 17.2188 17.2188 17.8736 17.8736 18.0472 18.0472 18.3146 18.3146 18.4765 18.4765 18.7615 18.7615 20.1188 20.1188 20.3661 20.3661 24.2987 24.2987 25.1350 25.1350 26.9915 26.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2682 PWs) bands (ev): -59.4552 -59.4552 -59.4504 -59.4504 -30.0865 -30.0865 -30.0710 -30.0710 -26.2339 -26.2339 -26.2132 -26.2132 -26.1617 -26.1617 -26.1402 -26.1402 -3.1739 -3.1739 -3.1710 -3.1710 -2.1717 -2.1717 -2.1355 -2.1355 -2.1293 -2.1293 10.2702 10.2702 12.8765 12.8765 14.3722 14.3722 14.4619 14.4619 15.2731 15.2731 15.4436 15.4436 15.8355 15.8355 16.1837 16.1837 16.2991 16.2991 16.5066 16.5066 17.0029 17.0029 17.4194 17.4194 17.7282 17.7282 18.0638 18.0638 18.1155 18.1155 18.5845 18.5845 18.7085 18.7085 19.2629 19.2629 19.4653 19.4653 24.0735 24.0735 25.0459 25.0459 27.1965 27.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7610 0.7610 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2670 PWs) bands (ev): -59.4554 -59.4554 -59.4502 -59.4502 -30.0873 -30.0873 -30.0703 -30.0703 -26.2381 -26.2381 -26.2155 -26.2155 -26.1594 -26.1594 -26.1358 -26.1358 -3.1743 -3.1743 -3.1708 -3.1708 -2.1721 -2.1721 -2.1361 -2.1361 -2.1283 -2.1283 10.3649 10.3649 12.8049 12.8049 14.2672 14.2672 14.5495 14.5495 15.2975 15.2975 15.5751 15.5751 15.9738 15.9738 16.0439 16.0439 16.1402 16.1402 16.9542 16.9542 16.9921 16.9921 17.5016 17.5016 17.6362 17.6362 17.9771 17.9771 18.0794 18.0794 18.5528 18.5528 18.5666 18.5666 19.0223 19.0223 19.3360 19.3360 23.4548 23.4548 24.6912 24.6912 29.0644 29.0644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9703 0.9703 0.9219 0.9219 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 0.0583 ( 2672 PWs) bands (ev): -59.4539 -59.4539 -59.4516 -59.4516 -30.0823 -30.0823 -30.0750 -30.0750 -26.2239 -26.2239 -26.2142 -26.2142 -26.1606 -26.1606 -26.1505 -26.1505 -3.1737 -3.1737 -3.1705 -3.1705 -2.1711 -2.1711 -2.1350 -2.1350 -2.1295 -2.1295 10.2553 10.2553 13.0703 13.0703 13.9920 13.9920 14.6300 14.6300 14.9852 14.9852 15.4655 15.4655 15.9733 15.9733 16.1886 16.1886 16.2759 16.2759 16.5232 16.5232 16.7765 16.7765 17.2473 17.2473 17.8703 17.8703 17.9123 17.9123 18.2888 18.2888 18.4777 18.4777 18.5978 18.5978 19.6948 19.6948 20.1991 20.1991 23.4395 23.4395 26.7396 26.7396 27.1100 27.1100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5443 0.5443 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 0.2333 ( 2685 PWs) bands (ev): -59.4545 -59.4545 -59.4512 -59.4512 -30.0840 -30.0840 -30.0730 -30.0730 -26.2223 -26.2223 -26.2074 -26.2074 -26.1674 -26.1674 -26.1521 -26.1521 -3.1737 -3.1737 -3.1702 -3.1702 -2.1709 -2.1709 -2.1346 -2.1346 -2.1300 -2.1300 10.1025 10.1025 12.9994 12.9994 14.0975 14.0975 14.7765 14.7765 14.8075 14.8075 15.5936 15.5936 15.8047 15.8047 16.0898 16.0898 16.2815 16.2815 16.5751 16.5751 16.7453 16.7453 17.2188 17.2188 17.8736 17.8736 18.0472 18.0472 18.3146 18.3146 18.4765 18.4765 18.7615 18.7615 20.1188 20.1188 20.3661 20.3661 24.2987 24.2987 25.1350 25.1350 26.9915 26.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2674 PWs) bands (ev): -59.4547 -59.4547 -59.4509 -59.4509 -30.0847 -30.0847 -30.0722 -30.0722 -26.2212 -26.2212 -26.2043 -26.2043 -26.1704 -26.1704 -26.1532 -26.1532 -3.1734 -3.1734 -3.1700 -3.1700 -2.1705 -2.1705 -2.1344 -2.1344 -2.1301 -2.1301 10.0205 10.0205 13.1955 13.1955 14.0318 14.0318 14.5489 14.5489 14.7472 14.7472 15.7180 15.7180 15.9259 15.9259 16.0783 16.0783 16.1033 16.1033 16.5806 16.5806 16.8764 16.8764 16.9790 16.9790 17.8711 17.8711 18.0281 18.0281 18.4494 18.4494 18.5917 18.5917 19.0967 19.0967 19.7743 19.7743 21.0022 21.0022 23.3724 23.3724 26.0593 26.0593 27.1274 27.1274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6514 0.6514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2673 PWs) bands (ev): -59.4532 -59.4532 -59.4524 -59.4524 -30.0800 -30.0800 -30.0775 -30.0775 -26.2238 -26.2238 -26.2203 -26.2203 -26.1543 -26.1543 -26.1508 -26.1508 -3.1735 -3.1735 -3.1713 -3.1713 -2.1713 -2.1713 -2.1346 -2.1346 -2.1302 -2.1302 10.3589 10.3589 13.4564 13.4564 13.6768 13.6768 14.3893 14.3893 15.2501 15.2501 15.5727 15.5727 15.8739 15.8739 16.1430 16.1430 16.2240 16.2240 16.4732 16.4732 16.9338 16.9338 17.1942 17.1942 17.8539 17.8539 17.9927 17.9927 18.2514 18.2514 18.3179 18.3179 18.7190 18.7190 19.3681 19.3681 19.5222 19.5222 24.4848 24.4848 26.4217 26.4217 26.8334 26.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.6002 ev ! total energy = -716.49469220 Ry Harris-Foulkes estimate = -716.49469221 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -160.32758198 Ry hartree contribution = 132.55046318 Ry xc contribution = -149.62907170 Ry ewald contribution = -539.08809117 Ry smearing contrib. (-TS) = -0.00041053 Ry convergence has been achieved in 12 iterations Writing output data file NiSnRh2.save init_run : 1.84s CPU 1.94s WALL ( 1 calls) electrons : 66.14s CPU 67.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.62s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 54.48s CPU 55.60s WALL ( 13 calls) sum_band : 10.64s CPU 10.82s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.98s CPU 1.00s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.12s WALL ( 1188 calls) cegterg : 52.53s CPU 53.50s WALL ( 572 calls) Called by sum_band: sum_band:bec : 2.47s CPU 2.50s WALL ( 572 calls) addusdens : 0.61s CPU 0.62s WALL ( 13 calls) Called by *egterg: h_psi : 35.21s CPU 36.08s WALL ( 1805 calls) s_psi : 2.44s CPU 2.41s WALL ( 1805 calls) g_psi : 0.08s CPU 0.05s WALL ( 1189 calls) cdiaghg : 12.27s CPU 12.34s WALL ( 1717 calls) cegterg:over : 1.24s CPU 1.40s WALL ( 1189 calls) cegterg:upda : 1.01s CPU 0.90s WALL ( 1189 calls) cegterg:last : 0.41s CPU 0.45s WALL ( 572 calls) cdiaghg:chol : 0.67s CPU 0.71s WALL ( 1717 calls) cdiaghg:inve : 0.52s CPU 0.42s WALL ( 1717 calls) cdiaghg:para : 0.78s CPU 0.78s WALL ( 3434 calls) Called by h_psi: h_psi:vloc : 30.41s CPU 31.18s WALL ( 1805 calls) h_psi:vnl : 4.76s CPU 4.82s WALL ( 1805 calls) add_vuspsi : 2.52s CPU 2.62s WALL ( 1805 calls) General routines calbec : 2.94s CPU 2.91s WALL ( 2377 calls) fft : 0.10s CPU 0.10s WALL ( 397 calls) ffts : 0.01s CPU 0.02s WALL ( 104 calls) fftw : 34.40s CPU 35.31s WALL ( 462400 calls) interpolate : 0.04s CPU 0.05s WALL ( 104 calls) Parallel routines fft_scatter : 13.12s CPU 13.45s WALL ( 462901 calls) PWSCF : 1m12.67s CPU 1m15.97s WALL This run was terminated on: 20:56:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=