Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:15: 9 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 96 27 8 3754 563 93 Max 97 28 9 3759 588 96 Sum 3463 1003 301 135203 20827 3383 bravais-lattice index = 14 lattice parameter (alat) = 8.8809 a.u. unit-cell volume = 495.2868 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 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)= 8.880905 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Cd 12.00 112.41100 Cd( 1.00) Ag 11.00 107.86820 Ag( 1.00) Au 11.00 196.96660 Au( 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: 135203 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 20827 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 158, 56) NL pseudopotentials 0.16 Mb ( 79, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3756) G-vector shells 0.01 Mb ( 772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 158, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 45.99176, renormalised to 46.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 46.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 3.3 total cpu time spent up to now is 15.4 secs total energy = -369.98565714 Ry Harris-Foulkes estimate = -370.21284520 Ry estimated scf accuracy < 0.27941024 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 4.3 total cpu time spent up to now is 22.5 secs total energy = -370.06143134 Ry Harris-Foulkes estimate = -370.30110747 Ry estimated scf accuracy < 0.49304054 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 2.2 total cpu time spent up to now is 27.0 secs total energy = -370.14238901 Ry Harris-Foulkes estimate = -370.14565935 Ry estimated scf accuracy < 0.00684750 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 4.3 total cpu time spent up to now is 34.8 secs total energy = -370.14985092 Ry Harris-Foulkes estimate = -370.15049754 Ry estimated scf accuracy < 0.00173559 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.77E-06, avg # of iterations = 4.3 total cpu time spent up to now is 40.1 secs total energy = -370.14997468 Ry Harris-Foulkes estimate = -370.15016801 Ry estimated scf accuracy < 0.00049019 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.07E-06, avg # of iterations = 2.4 total cpu time spent up to now is 44.5 secs total energy = -370.15000471 Ry Harris-Foulkes estimate = -370.15003582 Ry estimated scf accuracy < 0.00004982 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 4.1 total cpu time spent up to now is 51.9 secs total energy = -370.15002594 Ry Harris-Foulkes estimate = -370.15005426 Ry estimated scf accuracy < 0.00006134 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 56.3 secs total energy = -370.15003609 Ry Harris-Foulkes estimate = -370.15003623 Ry estimated scf accuracy < 0.00000067 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 4.6 total cpu time spent up to now is 64.1 secs total energy = -370.15003732 Ry Harris-Foulkes estimate = -370.15003748 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-10, avg # of iterations = 3.1 total cpu time spent up to now is 69.1 secs total energy = -370.15003732 Ry Harris-Foulkes estimate = -370.15003748 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 73.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): 4.1785 4.1785 4.1785 4.1785 4.3432 4.3432 4.3432 4.3432 4.4604 4.4604 4.7711 4.7711 5.0055 5.0055 5.0055 5.0055 5.3232 5.3232 5.5638 5.5638 5.5638 5.5638 7.7007 7.7007 7.7007 7.7007 8.1924 8.1924 8.4830 8.4830 8.4830 8.4830 9.5448 9.5448 9.5448 9.5448 10.2188 10.2188 10.3504 10.3504 10.3504 10.3504 16.2127 16.2127 16.8960 16.8960 17.0730 17.0730 18.0917 18.0917 18.0917 18.0917 18.1856 18.1856 18.5823 18.5823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2643 PWs) bands (ev): 4.2207 4.2207 4.2293 4.2293 4.3162 4.3162 4.3550 4.3550 4.6884 4.6884 4.7778 4.7778 5.0039 5.0039 5.0296 5.0296 5.3223 5.3223 5.4923 5.4923 5.4936 5.4936 7.7380 7.7380 7.8126 7.8126 8.2786 8.2786 8.4792 8.4792 8.4811 8.4811 9.4266 9.4266 9.4993 9.4993 10.1197 10.1197 10.2181 10.2181 10.2915 10.2915 14.7958 14.7958 16.2717 16.2717 16.8912 16.8912 17.3441 17.3441 17.8273 17.8273 17.9973 17.9973 18.6208 18.6208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2623 PWs) bands (ev): 4.2961 4.2961 4.3204 4.3204 4.3461 4.3461 4.3878 4.3878 4.8062 4.8062 4.9533 4.9533 5.0068 5.0068 5.1647 5.1647 5.3294 5.3294 5.3325 5.3325 5.6132 5.6132 7.6916 7.6916 8.0609 8.0609 8.4470 8.4470 8.4919 8.4919 8.5866 8.5866 9.2077 9.2077 9.3792 9.3792 9.8742 9.8742 9.9171 9.9171 10.1445 10.1445 12.3544 12.3544 16.2987 16.2987 16.4180 16.4180 16.8276 16.8276 17.3426 17.3426 17.7426 17.7426 18.0253 18.0253 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2593 PWs) bands (ev): 4.3443 4.3443 4.4035 4.4035 4.4187 4.4187 4.4228 4.4228 4.9087 4.9087 5.0059 5.0059 5.0452 5.0452 5.0705 5.0705 5.1462 5.1462 5.1685 5.1685 6.5362 6.5362 7.3932 7.3932 8.2780 8.2780 8.5118 8.5118 8.6362 8.6362 8.8926 8.8926 9.0505 9.0505 9.2532 9.2532 9.5668 9.5668 9.7115 9.7115 10.0098 10.0098 10.5444 10.5444 16.2353 16.2353 16.3782 16.3782 16.7913 16.7913 16.9946 16.9946 17.2666 17.2666 17.3435 17.3435 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2643 PWs) bands (ev): 4.2207 4.2207 4.2293 4.2293 4.3162 4.3162 4.3550 4.3550 4.6884 4.6884 4.7778 4.7778 5.0039 5.0039 5.0296 5.0296 5.3223 5.3223 5.4923 5.4923 5.4936 5.4936 7.7380 7.7380 7.8126 7.8126 8.2786 8.2786 8.4792 8.4792 8.4811 8.4811 9.4266 9.4266 9.4993 9.4993 10.1197 10.1197 10.2181 10.2181 10.2915 10.2915 14.7958 14.7958 16.2717 16.2717 16.8912 16.8912 17.3441 17.3441 17.8273 17.8273 17.9973 17.9973 18.6208 18.6209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2633 PWs) bands (ev): 4.2156 4.2156 4.2562 4.2562 4.3039 4.3039 4.3545 4.3545 4.7492 4.7492 4.8106 4.8106 5.0121 5.0121 5.0258 5.0258 5.3181 5.3181 5.3866 5.3866 5.5573 5.5573 7.7293 7.7293 7.8830 7.8830 8.3232 8.3232 8.4301 8.4301 8.5210 8.5210 9.3937 9.3937 9.4827 9.4827 10.0929 10.0929 10.1406 10.1406 10.3272 10.3272 15.5066 15.5066 15.8124 15.8124 15.9722 15.9722 16.0708 16.0708 16.8254 16.8254 18.9759 18.9759 19.6400 19.6400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2617 PWs) bands (ev): 4.2617 4.2617 4.2823 4.2823 4.3522 4.3522 4.3741 4.3741 4.7866 4.7866 4.9600 4.9600 5.0332 5.0332 5.2077 5.2077 5.2394 5.2394 5.4682 5.4682 5.5095 5.5095 7.7452 7.7452 8.0896 8.0896 8.3819 8.3819 8.5232 8.5232 8.5776 8.5776 9.2105 9.2105 9.3836 9.3836 9.8974 9.8974 9.9507 9.9507 10.2375 10.2375 13.2180 13.2180 14.9956 14.9956 15.2793 15.2793 15.9730 15.9730 17.4677 17.4677 19.0015 19.0015 19.6252 19.6252 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2601 PWs) bands (ev): 4.2810 4.2810 4.3649 4.3649 4.4012 4.4012 4.4249 4.4249 4.8668 4.8668 4.9652 4.9652 5.0399 5.0399 5.0747 5.0747 5.1723 5.1723 5.3280 5.3280 6.4257 6.4257 7.6435 7.6435 8.2413 8.2413 8.4506 8.4506 8.5304 8.5304 8.8603 8.8603 9.0631 9.0631 9.2918 9.2918 9.5996 9.5996 9.8168 9.8168 10.0780 10.0780 11.0939 11.0939 14.4266 14.4266 14.9004 14.9004 15.9094 15.9094 18.4285 18.4285 19.1834 19.1834 19.5242 19.5242 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2606 PWs) bands (ev): 4.3312 4.3312 4.3767 4.3767 4.4070 4.4070 4.4341 4.4341 4.9362 4.9362 4.9754 4.9754 5.0197 5.0197 5.0813 5.0813 5.1582 5.1582 5.1679 5.1679 7.0160 7.0160 7.4384 7.4384 8.2754 8.2754 8.4662 8.4662 8.7116 8.7116 8.8649 8.8649 8.9487 8.9487 9.2830 9.2830 9.5215 9.5215 9.7512 9.7512 10.0456 10.0456 10.3288 10.3288 13.9873 13.9873 15.2545 15.2545 16.0641 16.0641 17.9410 17.9410 18.8054 18.8054 19.8510 19.8510 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2613 PWs) bands (ev): 4.2823 4.2823 4.3349 4.3349 4.4002 4.4002 4.4114 4.4114 4.8438 4.8438 4.9591 4.9591 5.0020 5.0020 5.1628 5.1628 5.2082 5.2082 5.3227 5.3227 6.1150 6.1150 7.7456 7.7456 8.1498 8.1498 8.4402 8.4402 8.5117 8.5117 8.7116 8.7116 9.0895 9.0895 9.3211 9.3211 9.6579 9.6579 9.8600 9.8600 10.1033 10.1033 11.7951 11.7951 13.8894 13.8894 16.0649 16.0649 16.4419 16.4419 17.6904 17.6904 18.6664 18.6664 19.5585 19.5585 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 0.1631 0.1631 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 ( 2623 PWs) bands (ev): 4.2603 4.2603 4.2859 4.2859 4.3144 4.3144 4.3748 4.3748 4.7812 4.7812 4.9022 4.9022 5.0192 5.0192 5.1725 5.1725 5.3320 5.3320 5.3687 5.3687 5.4621 5.4621 7.7790 7.7790 7.9566 7.9566 8.3970 8.3970 8.4696 8.4696 8.5100 8.5100 9.2736 9.2736 9.4255 9.4255 9.9813 9.9813 10.0204 10.0204 10.2387 10.2387 13.9209 13.9209 14.3795 14.3795 16.9548 16.9548 17.2643 17.2643 17.4514 17.4514 18.1542 18.1542 18.7257 18.7257 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 0.0189 0.0189 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 ( 2623 PWs) bands (ev): 4.2961 4.2961 4.3204 4.3204 4.3461 4.3461 4.3878 4.3878 4.8062 4.8062 4.9533 4.9533 5.0068 5.0068 5.1647 5.1647 5.3294 5.3294 5.3325 5.3325 5.6132 5.6132 7.6916 7.6916 8.0609 8.0609 8.4470 8.4470 8.4919 8.4919 8.5866 8.5866 9.2077 9.2077 9.3792 9.3792 9.8742 9.8742 9.9171 9.9171 10.1445 10.1445 12.3544 12.3544 16.2987 16.2987 16.4180 16.4180 16.8276 16.8276 17.3426 17.3426 17.7426 17.7426 18.0253 18.0253 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2617 PWs) bands (ev): 4.2617 4.2617 4.2823 4.2823 4.3522 4.3522 4.3741 4.3741 4.7866 4.7866 4.9600 4.9600 5.0332 5.0332 5.2077 5.2077 5.2394 5.2394 5.4682 5.4682 5.5095 5.5095 7.7452 7.7452 8.0896 8.0896 8.3819 8.3819 8.5232 8.5232 8.5776 8.5776 9.2105 9.2105 9.3836 9.3836 9.8974 9.8974 9.9507 9.9507 10.2375 10.2375 13.2180 13.2180 14.9956 14.9956 15.2793 15.2793 15.9730 15.9730 17.4677 17.4677 19.0015 19.0015 19.6252 19.6252 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2618 PWs) bands (ev): 4.1950 4.1950 4.2995 4.2995 4.3531 4.3531 4.4053 4.4053 4.7825 4.7825 5.0287 5.0287 5.0333 5.0333 5.0767 5.0767 5.3228 5.3228 5.5397 5.5397 5.7631 5.7631 7.7130 7.7130 8.2847 8.2847 8.3316 8.3316 8.5769 8.5769 8.7973 8.7973 9.1270 9.1270 9.3190 9.3190 9.7949 9.7949 9.9013 9.9013 10.2949 10.2949 13.4188 13.4188 13.8169 13.8169 14.0160 14.0160 15.3953 15.3953 15.8370 15.8370 20.5290 20.5290 21.2577 21.2577 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 0.9757 0.9757 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 ( 2604 PWs) bands (ev): 4.1712 4.1712 4.3424 4.3424 4.3526 4.3526 4.4522 4.4522 4.8249 4.8249 4.9371 4.9371 5.0241 5.0241 5.0707 5.0707 5.2840 5.2840 5.4785 5.4785 6.5936 6.5936 7.7054 7.7054 8.2615 8.2615 8.4322 8.4322 8.5935 8.5935 8.9752 8.9752 9.1084 9.1084 9.2845 9.2845 9.6746 9.6746 9.8861 9.8861 10.2007 10.2007 11.8044 11.8044 12.6230 12.6230 13.3863 13.3863 15.5296 15.5296 16.9432 16.9432 20.6628 20.6628 21.4151 21.4151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2597 PWs) bands (ev): 4.2409 4.2409 4.3418 4.3418 4.3758 4.3758 4.4430 4.4430 4.8946 4.8946 4.9585 4.9585 4.9733 4.9733 5.1080 5.1080 5.1811 5.1811 5.3293 5.3293 7.4899 7.4899 7.6992 7.6992 8.2450 8.2450 8.4096 8.4096 8.5614 8.5614 8.9171 8.9171 9.0556 9.0556 9.3752 9.3752 9.6716 9.6716 9.8255 9.8255 10.2226 10.2226 10.3512 10.3512 11.9661 11.9661 13.7008 13.7008 15.6362 15.6362 19.1757 19.1757 20.0965 20.0965 21.0448 21.0448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2606 PWs) bands (ev): 4.2957 4.2957 4.3387 4.3387 4.3743 4.3743 4.4346 4.4346 4.9067 4.9067 4.9540 4.9540 5.0242 5.0242 5.0825 5.0825 5.2071 5.2071 5.2329 5.2329 7.0298 7.0298 7.9199 7.9199 8.1685 8.1685 8.3568 8.3568 8.6075 8.6075 8.8106 8.8106 8.9076 8.9076 9.2866 9.2866 9.4984 9.4984 9.8617 9.8617 10.0261 10.0261 11.6089 11.6089 11.7515 11.7515 14.6906 14.6906 15.8855 15.8855 19.5779 19.5779 19.6788 19.6788 20.6563 20.6563 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2613 PWs) bands (ev): 4.2823 4.2823 4.3349 4.3349 4.4002 4.4002 4.4114 4.4114 4.8438 4.8438 4.9591 4.9591 5.0020 5.0020 5.1628 5.1628 5.2082 5.2082 5.3227 5.3227 6.1150 6.1150 7.7456 7.7456 8.1498 8.1498 8.4402 8.4402 8.5117 8.5117 8.7116 8.7116 9.0895 9.0895 9.3211 9.3211 9.6579 9.6579 9.8600 9.8600 10.1033 10.1033 11.7951 11.7951 13.8894 13.8894 16.0649 16.0649 16.4419 16.4419 17.6904 17.6904 18.6664 18.6664 19.5585 19.5585 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 0.1631 0.1631 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 ( 2593 PWs) bands (ev): 4.3443 4.3443 4.4035 4.4035 4.4187 4.4187 4.4228 4.4228 4.9087 4.9087 5.0059 5.0059 5.0452 5.0452 5.0705 5.0705 5.1462 5.1462 5.1685 5.1685 6.5362 6.5362 7.3932 7.3932 8.2780 8.2780 8.5118 8.5118 8.6362 8.6362 8.8926 8.8926 9.0505 9.0505 9.2532 9.2532 9.5668 9.5668 9.7115 9.7115 10.0098 10.0098 10.5444 10.5444 16.2353 16.2353 16.3782 16.3782 16.7913 16.7913 16.9946 16.9946 17.2666 17.2666 17.3435 17.3435 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2601 PWs) bands (ev): 4.2810 4.2810 4.3649 4.3649 4.4012 4.4012 4.4249 4.4249 4.8668 4.8668 4.9652 4.9652 5.0399 5.0399 5.0747 5.0747 5.1723 5.1723 5.3280 5.3280 6.4257 6.4257 7.6435 7.6435 8.2413 8.2413 8.4506 8.4506 8.5304 8.5304 8.8603 8.8603 9.0631 9.0631 9.2918 9.2918 9.5996 9.5996 9.8168 9.8168 10.0780 10.0780 11.0939 11.0939 14.4266 14.4266 14.9004 14.9004 15.9094 15.9094 18.4285 18.4285 19.1834 19.1834 19.5242 19.5242 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2604 PWs) bands (ev): 4.1712 4.1712 4.3424 4.3424 4.3526 4.3526 4.4522 4.4522 4.8249 4.8249 4.9371 4.9371 5.0241 5.0241 5.0707 5.0707 5.2840 5.2840 5.4785 5.4785 6.5936 6.5936 7.7054 7.7054 8.2615 8.2615 8.4322 8.4322 8.5935 8.5935 8.9752 8.9752 9.1084 9.1084 9.2845 9.2845 9.6746 9.6746 9.8861 9.8861 10.2007 10.2007 11.8044 11.8044 12.6230 12.6230 13.3863 13.3863 15.5296 15.5296 16.9432 16.9432 20.6628 20.6628 21.4151 21.4151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2618 PWs) bands (ev): 4.0938 4.0938 4.2925 4.2925 4.3650 4.3650 4.4837 4.4837 4.8097 4.8097 4.8550 4.8550 5.0891 5.0891 5.0918 5.0918 5.3464 5.3464 5.5338 5.5338 7.0069 7.0069 7.6711 7.6711 8.1684 8.1684 8.5095 8.5095 8.7318 8.7318 9.0597 9.0597 9.0707 9.0707 9.3768 9.3768 9.6928 9.6928 9.9300 9.9300 10.3459 10.3459 11.3393 11.3393 12.3298 12.3298 12.5392 12.5392 15.1107 15.1107 15.7929 15.7929 22.7338 22.7338 23.5291 23.5291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2598 PWs) bands (ev): 4.1229 4.1229 4.2919 4.2919 4.3822 4.3822 4.4767 4.4767 4.8422 4.8422 4.8666 4.8666 5.0452 5.0452 5.1034 5.1034 5.2927 5.2927 5.4757 5.4757 7.4887 7.4887 7.6803 7.6803 8.1914 8.1914 8.4108 8.4108 8.6669 8.6669 8.9168 8.9168 9.3649 9.3649 9.4530 9.4530 9.6771 9.6771 9.9667 9.9667 10.2627 10.2627 10.8426 10.8426 11.4088 11.4088 12.5933 12.5933 15.4254 15.4254 16.8000 16.8000 22.5829 22.5829 22.8177 22.8177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2597 PWs) bands (ev): 4.2409 4.2409 4.3418 4.3418 4.3758 4.3758 4.4430 4.4430 4.8946 4.8946 4.9585 4.9585 4.9733 4.9733 5.1080 5.1080 5.1811 5.1811 5.3293 5.3293 7.4899 7.4899 7.6992 7.6992 8.2450 8.2450 8.4096 8.4096 8.5614 8.5614 8.9171 8.9171 9.0556 9.0556 9.3752 9.3752 9.6716 9.6716 9.8255 9.8255 10.2226 10.2226 10.3512 10.3512 11.9661 11.9661 13.7008 13.7008 15.6362 15.6362 19.1757 19.1757 20.0965 20.0965 21.0448 21.0448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2606 PWs) bands (ev): 4.3312 4.3312 4.3767 4.3767 4.4070 4.4070 4.4341 4.4341 4.9362 4.9362 4.9754 4.9754 5.0197 5.0197 5.0813 5.0813 5.1582 5.1582 5.1679 5.1679 7.0160 7.0160 7.4384 7.4384 8.2754 8.2754 8.4662 8.4662 8.7116 8.7116 8.8649 8.8649 8.9487 8.9487 9.2830 9.2830 9.5215 9.5215 9.7512 9.7512 10.0456 10.0456 10.3288 10.3288 13.9873 13.9873 15.2545 15.2545 16.0641 16.0641 17.9410 17.9410 18.8054 18.8054 19.8510 19.8510 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2617 PWs) bands (ev): 4.2617 4.2617 4.2823 4.2823 4.3522 4.3522 4.3741 4.3741 4.7866 4.7866 4.9600 4.9600 5.0332 5.0332 5.2077 5.2077 5.2394 5.2394 5.4682 5.4682 5.5095 5.5095 7.7452 7.7452 8.0896 8.0896 8.3819 8.3819 8.5232 8.5232 8.5776 8.5776 9.2105 9.2105 9.3836 9.3836 9.8974 9.8974 9.9507 9.9507 10.2375 10.2375 13.2180 13.2180 14.9956 14.9956 15.2793 15.2793 15.9730 15.9730 17.4677 17.4677 19.0015 19.0015 19.6252 19.6252 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2623 PWs) bands (ev): 4.2603 4.2603 4.2859 4.2859 4.3144 4.3144 4.3748 4.3748 4.7812 4.7812 4.9022 4.9022 5.0192 5.0192 5.1725 5.1725 5.3320 5.3320 5.3687 5.3687 5.4621 5.4621 7.7790 7.7790 7.9566 7.9566 8.3970 8.3970 8.4696 8.4696 8.5100 8.5100 9.2736 9.2736 9.4255 9.4255 9.9813 9.9813 10.0204 10.0204 10.2387 10.2387 13.9209 13.9209 14.3795 14.3795 16.9548 16.9548 17.2643 17.2643 17.4514 17.4514 18.1542 18.1542 18.7257 18.7257 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 0.0189 0.0189 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 ( 2611 PWs) bands (ev): 4.2343 4.2343 4.3257 4.3257 4.3841 4.3841 4.4166 4.4166 4.8256 4.8256 4.9799 4.9799 5.0197 5.0197 5.0689 5.0689 5.2566 5.2566 5.4254 5.4254 6.1661 6.1661 7.7684 7.7684 8.2602 8.2602 8.3652 8.3652 8.5216 8.5216 8.7912 8.7912 9.0772 9.0772 9.3017 9.3017 9.6830 9.6830 9.8876 9.8876 10.1540 10.1540 12.5471 12.5471 12.9249 12.9249 14.1756 14.1756 17.1818 17.1818 17.3356 17.3356 18.4548 18.4548 21.0614 21.0615 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2607 PWs) bands (ev): 4.2763 4.2763 4.3577 4.3577 4.3913 4.3913 4.4084 4.4084 4.9035 4.9035 4.9644 4.9644 5.0110 5.0110 5.0563 5.0563 5.1939 5.1939 5.2904 5.2904 7.1467 7.1467 7.7445 7.7445 8.2707 8.2707 8.3951 8.3951 8.5613 8.5613 8.9132 8.9132 8.9900 8.9900 9.2948 9.2948 9.5600 9.5600 9.8353 9.8353 10.0744 10.0744 10.8213 10.8213 12.6882 12.6882 13.3903 13.3903 17.3503 17.3503 17.7636 17.7636 19.4653 19.4653 21.2961 21.2961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2601 PWs) bands (ev): 4.2810 4.2810 4.3649 4.3649 4.4012 4.4012 4.4249 4.4249 4.8668 4.8668 4.9652 4.9652 5.0399 5.0399 5.0747 5.0747 5.1723 5.1723 5.3280 5.3280 6.4257 6.4257 7.6435 7.6435 8.2413 8.2413 8.4506 8.4506 8.5304 8.5304 8.8603 8.8603 9.0631 9.0631 9.2918 9.2918 9.5996 9.5996 9.8168 9.8168 10.0780 10.0780 11.0939 11.0939 14.4266 14.4266 14.9004 14.9004 15.9094 15.9094 18.4285 18.4285 19.1834 19.1834 19.5242 19.5242 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2613 PWs) bands (ev): 4.2823 4.2823 4.3349 4.3349 4.4002 4.4002 4.4114 4.4114 4.8438 4.8438 4.9591 4.9591 5.0020 5.0020 5.1628 5.1628 5.2082 5.2082 5.3227 5.3227 6.1150 6.1150 7.7456 7.7456 8.1498 8.1498 8.4402 8.4402 8.5117 8.5117 8.7116 8.7116 9.0895 9.0895 9.3211 9.3211 9.6579 9.6579 9.8600 9.8600 10.1033 10.1033 11.7951 11.7951 13.8894 13.8894 16.0649 16.0649 16.4419 16.4419 17.6904 17.6904 18.6664 18.6664 19.5585 19.5585 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 0.1631 0.1631 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 ( 2611 PWs) bands (ev): 4.2343 4.2343 4.3257 4.3257 4.3841 4.3841 4.4166 4.4166 4.8256 4.8256 4.9799 4.9799 5.0197 5.0197 5.0689 5.0689 5.2566 5.2566 5.4254 5.4254 6.1661 6.1661 7.7684 7.7684 8.2602 8.2602 8.3652 8.3652 8.5216 8.5216 8.7912 8.7912 9.0772 9.0772 9.3017 9.3017 9.6830 9.6830 9.8876 9.8876 10.1540 10.1540 12.5471 12.5471 12.9249 12.9249 14.1756 14.1756 17.1818 17.1818 17.3356 17.3356 18.4548 18.4548 21.0614 21.0621 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2604 PWs) bands (ev): 4.1712 4.1712 4.3424 4.3424 4.3526 4.3526 4.4522 4.4522 4.8249 4.8249 4.9371 4.9371 5.0241 5.0241 5.0707 5.0707 5.2840 5.2840 5.4785 5.4785 6.5936 6.5936 7.7054 7.7054 8.2615 8.2615 8.4322 8.4322 8.5935 8.5935 8.9752 8.9752 9.1084 9.1084 9.2845 9.2845 9.6746 9.6746 9.8861 9.8861 10.2007 10.2007 11.8044 11.8044 12.6230 12.6230 13.3863 13.3863 15.5296 15.5296 16.9432 16.9432 20.6628 20.6628 21.4151 21.4151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2608 PWs) bands (ev): 4.1759 4.1759 4.3229 4.3229 4.3717 4.3717 4.4492 4.4492 4.8634 4.8634 4.9091 4.9091 5.0183 5.0183 5.0831 5.0831 5.2509 5.2509 5.4234 5.4234 7.3701 7.3701 7.7186 7.7186 8.2199 8.2199 8.3961 8.3961 8.5933 8.5933 9.0038 9.0038 9.2169 9.2169 9.3886 9.3886 9.6865 9.6865 9.8979 9.8979 10.1329 10.1329 11.3066 11.3066 11.7381 11.7381 12.0827 12.0827 16.6936 16.6936 17.0818 17.0818 20.2469 20.2469 22.4059 22.4059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2604 PWs) bands (ev): 4.2675 4.2675 4.3369 4.3369 4.3572 4.3572 4.3990 4.3990 4.9092 4.9092 4.9648 4.9648 4.9903 4.9903 5.0720 5.0720 5.2223 5.2223 5.2949 5.2949 7.6959 7.6959 7.9098 7.9098 8.1600 8.1600 8.3803 8.3803 8.6204 8.6204 8.8778 8.8778 9.0554 9.0554 9.4418 9.4418 9.6743 9.6743 9.8410 9.8410 10.3108 10.3108 10.6891 10.6891 11.2666 11.2666 12.3955 12.3955 17.1452 17.1452 19.2038 19.2038 19.6843 19.6843 19.8283 19.8283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2607 PWs) bands (ev): 4.2763 4.2763 4.3577 4.3577 4.3913 4.3913 4.4084 4.4084 4.9035 4.9035 4.9644 4.9644 5.0110 5.0110 5.0563 5.0563 5.1939 5.1939 5.2904 5.2904 7.1467 7.1467 7.7445 7.7445 8.2707 8.2707 8.3951 8.3951 8.5613 8.5613 8.9132 8.9132 8.9900 8.9900 9.2948 9.2948 9.5600 9.5600 9.8353 9.8353 10.0744 10.0744 10.8213 10.8213 12.6882 12.6882 13.3903 13.3903 17.3503 17.3503 17.7636 17.7636 19.4653 19.4653 21.2961 21.2961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2606 PWs) bands (ev): 4.3312 4.3312 4.3767 4.3767 4.4070 4.4070 4.4341 4.4341 4.9362 4.9362 4.9754 4.9754 5.0197 5.0197 5.0813 5.0813 5.1582 5.1582 5.1679 5.1679 7.0160 7.0160 7.4384 7.4384 8.2754 8.2754 8.4662 8.4662 8.7116 8.7116 8.8649 8.8649 8.9487 8.9487 9.2830 9.2830 9.5215 9.5215 9.7512 9.7512 10.0456 10.0456 10.3288 10.3288 13.9873 13.9873 15.2545 15.2545 16.0641 16.0641 17.9410 17.9410 18.8054 18.8054 19.8510 19.8510 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2607 PWs) bands (ev): 4.2763 4.2763 4.3577 4.3577 4.3913 4.3913 4.4084 4.4084 4.9035 4.9035 4.9644 4.9644 5.0110 5.0110 5.0563 5.0563 5.1939 5.1939 5.2904 5.2904 7.1467 7.1467 7.7445 7.7445 8.2707 8.2707 8.3951 8.3951 8.5613 8.5613 8.9132 8.9132 8.9900 8.9900 9.2948 9.2948 9.5600 9.5600 9.8353 9.8353 10.0744 10.0744 10.8213 10.8213 12.6882 12.6882 13.3903 13.3903 17.3503 17.3503 17.7636 17.7636 19.4653 19.4653 21.2961 21.2961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2608 PWs) bands (ev): 4.1759 4.1759 4.3229 4.3229 4.3717 4.3717 4.4492 4.4492 4.8634 4.8634 4.9091 4.9091 5.0183 5.0183 5.0831 5.0831 5.2509 5.2509 5.4234 5.4234 7.3701 7.3701 7.7186 7.7186 8.2199 8.2199 8.3961 8.3961 8.5933 8.5933 9.0038 9.0038 9.2169 9.2169 9.3886 9.3886 9.6865 9.6865 9.8979 9.8979 10.1329 10.1329 11.3066 11.3066 11.7381 11.7381 12.0827 12.0827 16.6936 16.6936 17.0818 17.0818 20.2469 20.2469 22.4059 22.4059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2598 PWs) bands (ev): 4.1229 4.1229 4.2919 4.2919 4.3822 4.3822 4.4767 4.4767 4.8422 4.8422 4.8666 4.8666 5.0452 5.0452 5.1034 5.1034 5.2927 5.2927 5.4757 5.4757 7.4887 7.4887 7.6803 7.6803 8.1914 8.1914 8.4108 8.4108 8.6669 8.6669 8.9168 8.9168 9.3649 9.3649 9.4530 9.4530 9.6771 9.6771 9.9667 9.9667 10.2627 10.2627 10.8426 10.8426 11.4088 11.4088 12.5933 12.5933 15.4254 15.4254 16.8000 16.8000 22.5829 22.5829 22.8177 22.8177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2597 PWs) bands (ev): 4.2409 4.2409 4.3418 4.3418 4.3758 4.3758 4.4430 4.4430 4.8946 4.8946 4.9585 4.9585 4.9733 4.9733 5.1080 5.1080 5.1811 5.1811 5.3293 5.3293 7.4899 7.4899 7.6992 7.6992 8.2450 8.2450 8.4096 8.4096 8.5614 8.5614 8.9171 8.9171 9.0556 9.0556 9.3752 9.3752 9.6716 9.6716 9.8255 9.8255 10.2226 10.2226 10.3512 10.3512 11.9661 11.9661 13.7008 13.7008 15.6362 15.6362 19.1757 19.1757 20.0965 20.0965 21.0448 21.0448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2607 PWs) bands (ev): 4.2763 4.2763 4.3577 4.3577 4.3913 4.3913 4.4084 4.4084 4.9035 4.9035 4.9644 4.9644 5.0110 5.0110 5.0563 5.0563 5.1939 5.1939 5.2904 5.2904 7.1467 7.1467 7.7445 7.7445 8.2707 8.2707 8.3951 8.3951 8.5613 8.5613 8.9132 8.9132 8.9900 8.9900 9.2948 9.2948 9.5600 9.5600 9.8353 9.8353 10.0744 10.0744 10.8213 10.8213 12.6882 12.6882 13.3903 13.3903 17.3503 17.3503 17.7636 17.7636 19.4653 19.4653 21.2961 21.2961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2606 PWs) bands (ev): 4.2957 4.2957 4.3387 4.3387 4.3743 4.3743 4.4346 4.4346 4.9067 4.9067 4.9540 4.9540 5.0242 5.0242 5.0825 5.0825 5.2071 5.2071 5.2329 5.2329 7.0298 7.0298 7.9199 7.9199 8.1685 8.1685 8.3568 8.3568 8.6075 8.6075 8.8106 8.8106 8.9076 8.9076 9.2866 9.2866 9.4984 9.4984 9.8617 9.8617 10.0261 10.0261 11.6089 11.6089 11.7515 11.7515 14.6906 14.6906 15.8855 15.8855 19.5779 19.5779 19.6788 19.6788 20.6563 20.6563 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2604 PWs) bands (ev): 4.2675 4.2675 4.3369 4.3369 4.3572 4.3572 4.3990 4.3990 4.9092 4.9092 4.9648 4.9648 4.9903 4.9903 5.0720 5.0720 5.2223 5.2223 5.2949 5.2949 7.6959 7.6959 7.9098 7.9098 8.1600 8.1600 8.3803 8.3803 8.6204 8.6204 8.8778 8.8778 9.0554 9.0554 9.4418 9.4418 9.6743 9.6743 9.8410 9.8410 10.3108 10.3108 10.6891 10.6891 11.2666 11.2666 12.3955 12.3955 17.1452 17.1452 19.2038 19.2038 19.6843 19.6843 19.8283 19.8283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8672 ev ! total energy = -370.15003737 Ry Harris-Foulkes estimate = -370.15003737 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -24.75302938 Ry hartree contribution = 61.49298019 Ry xc contribution = -100.00025604 Ry ewald contribution = -306.88965912 Ry smearing contrib. (-TS) = -0.00007302 Ry convergence has been achieved in 11 iterations Writing output data file Cd2AgAu.save init_run : 2.01s CPU 2.21s WALL ( 1 calls) electrons : 64.46s CPU 67.83s WALL ( 1 calls) Called by init_run: wfcinit : 1.51s CPU 1.55s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 53.52s CPU 54.58s WALL ( 12 calls) sum_band : 9.44s CPU 10.63s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.08s WALL ( 12 calls) newd : 1.42s CPU 2.61s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 1100 calls) cegterg : 51.84s CPU 52.67s WALL ( 528 calls) Called by sum_band: sum_band:bec : 2.26s CPU 2.25s WALL ( 528 calls) addusdens : 1.02s CPU 2.09s WALL ( 12 calls) Called by *egterg: h_psi : 32.94s CPU 33.54s WALL ( 2334 calls) s_psi : 1.96s CPU 2.04s WALL ( 2334 calls) g_psi : 0.05s CPU 0.05s WALL ( 1762 calls) cdiaghg : 14.36s CPU 14.49s WALL ( 2246 calls) cegterg:over : 1.24s CPU 1.36s WALL ( 1762 calls) cegterg:upda : 0.95s CPU 0.95s WALL ( 1762 calls) cegterg:last : 0.52s CPU 0.51s WALL ( 599 calls) cdiaghg:chol : 0.89s CPU 0.83s WALL ( 2246 calls) cdiaghg:inve : 0.49s CPU 0.53s WALL ( 2246 calls) cdiaghg:para : 0.93s CPU 0.89s WALL ( 4492 calls) Called by h_psi: h_psi:vloc : 28.66s CPU 29.20s WALL ( 2334 calls) h_psi:vnl : 4.22s CPU 4.28s WALL ( 2334 calls) add_vuspsi : 2.34s CPU 2.34s WALL ( 2334 calls) General routines calbec : 2.30s CPU 2.50s WALL ( 2862 calls) fft : 0.22s CPU 0.21s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 30.57s CPU 31.02s WALL ( 409228 calls) interpolate : 0.06s CPU 0.06s WALL ( 96 calls) Parallel routines fft_scatter : 10.78s CPU 11.24s WALL ( 409690 calls) PWSCF : 1m10.77s CPU 1m16.24s WALL This run was terminated on: 18:16:25 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=