Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:30:24 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 54 23 7 1583 447 75 Max 55 24 8 1588 461 79 Sum 1945 847 253 57001 16361 2733 bravais-lattice index = 14 lattice parameter (alat) = 8.1875 a.u. unit-cell volume = 388.1003 (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 = 424.0000 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)= 8.187531 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Cu 11.00 63.54600 Cu( 1.00) Zn 12.00 65.40900 Zn( 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: 57001 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 116, 56) NL pseudopotentials 0.12 Mb ( 58, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1584) G-vector shells 0.00 Mb ( 411) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 116, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 45.99282, renormalised to 46.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 47.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 1.9 total cpu time spent up to now is 10.3 secs total energy = -504.35189672 Ry Harris-Foulkes estimate = -504.58998942 Ry estimated scf accuracy < 0.30131472 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 3.4 total cpu time spent up to now is 14.9 secs total energy = -504.41712140 Ry Harris-Foulkes estimate = -504.67533610 Ry estimated scf accuracy < 0.53215826 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.1 secs total energy = -504.51196443 Ry Harris-Foulkes estimate = -504.51955078 Ry estimated scf accuracy < 0.01592872 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 3.9 total cpu time spent up to now is 22.7 secs total energy = -504.51774414 Ry Harris-Foulkes estimate = -504.52056103 Ry estimated scf accuracy < 0.00748402 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 2.1 total cpu time spent up to now is 25.7 secs total energy = -504.51917658 Ry Harris-Foulkes estimate = -504.51988886 Ry estimated scf accuracy < 0.00215134 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-06, avg # of iterations = 2.1 total cpu time spent up to now is 28.6 secs total energy = -504.51943010 Ry Harris-Foulkes estimate = -504.51945994 Ry estimated scf accuracy < 0.00005748 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.3 total cpu time spent up to now is 33.0 secs total energy = -504.51945993 Ry Harris-Foulkes estimate = -504.51946462 Ry estimated scf accuracy < 0.00001555 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 35.5 secs total energy = -504.51945975 Ry Harris-Foulkes estimate = -504.51946102 Ry estimated scf accuracy < 0.00000234 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 39.6 secs total energy = -504.51946062 Ry Harris-Foulkes estimate = -504.51946096 Ry estimated scf accuracy < 0.00000094 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 1.9 total cpu time spent up to now is 42.4 secs total energy = -504.51946070 Ry Harris-Foulkes estimate = -504.51946072 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 3.9 total cpu time spent up to now is 46.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): 3.0125 3.0125 5.5196 5.5196 5.5196 5.5196 5.7692 5.7692 5.7692 5.7692 5.9426 5.9426 6.0643 6.0643 6.0643 6.0643 6.3520 6.3520 6.6073 6.6073 6.6073 6.6073 7.3721 7.3721 7.3721 7.3721 8.1131 8.1131 8.8483 8.8483 8.8483 8.8483 10.6062 10.6062 10.6062 10.6062 10.8718 10.8718 10.9963 10.9963 10.9963 10.9963 15.8709 15.8709 16.7768 16.7768 17.5247 17.5247 17.5247 17.5247 18.1677 18.1677 18.4357 18.4357 18.6908 18.6908 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 ( 2046 PWs) bands (ev): 3.2808 3.2808 5.5622 5.5622 5.5726 5.5726 5.7311 5.7311 5.7791 5.7791 5.9052 5.9052 6.0534 6.0534 6.1248 6.1248 6.3631 6.3631 6.5349 6.5349 6.5418 6.5418 7.3338 7.3338 7.4709 7.4709 8.1826 8.1826 8.8077 8.8077 8.8833 8.8833 10.4980 10.4980 10.5698 10.5698 10.7968 10.7968 10.8891 10.8891 10.9189 10.9189 14.5334 14.5334 16.1511 16.1511 16.6879 16.6879 16.9960 16.9960 18.0772 18.0772 18.5061 18.5061 18.6747 18.6747 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 ( 2027 PWs) bands (ev): 4.0387 4.0387 5.6699 5.6699 5.6834 5.6834 5.7147 5.7147 5.8062 5.8062 5.8948 5.8948 6.0216 6.0216 6.1708 6.1708 6.3624 6.3624 6.4069 6.4069 6.4196 6.4196 7.1001 7.1001 7.6194 7.6194 8.4265 8.4265 8.7016 8.7016 9.0401 9.0401 10.1983 10.1983 10.4299 10.4299 10.5822 10.5822 10.6720 10.6720 10.7516 10.7516 12.0332 12.0332 16.1518 16.1518 16.3493 16.3493 16.5073 16.5073 17.5536 17.5536 17.7399 17.7399 17.8300 17.8300 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 ( 2054 PWs) bands (ev): 5.0431 5.0431 5.7127 5.7127 5.7628 5.7628 5.8685 5.8685 5.8689 5.8689 5.9183 5.9183 5.9651 5.9651 6.1646 6.1646 6.2103 6.2103 6.2472 6.2472 6.3109 6.3109 6.8659 6.8659 7.6829 7.6829 8.4202 8.4202 8.7077 8.7077 9.3088 9.3088 9.7546 9.7546 10.1694 10.1694 10.3111 10.3111 10.4834 10.4834 10.6531 10.6531 10.8096 10.8096 15.8454 15.8454 16.3833 16.3833 16.4254 16.4254 17.1438 17.1438 17.2213 17.2213 17.3455 17.3455 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 ( 2046 PWs) bands (ev): 3.2808 3.2808 5.5622 5.5622 5.5726 5.5726 5.7311 5.7311 5.7791 5.7791 5.9052 5.9052 6.0534 6.0534 6.1248 6.1248 6.3631 6.3631 6.5349 6.5349 6.5418 6.5418 7.3338 7.3338 7.4709 7.4709 8.1826 8.1826 8.8077 8.8077 8.8833 8.8833 10.4980 10.4980 10.5698 10.5698 10.7968 10.7968 10.8891 10.8891 10.9189 10.9189 14.5334 14.5334 16.1511 16.1511 16.6879 16.6879 16.9960 16.9960 18.0772 18.0772 18.5061 18.5061 18.6747 18.6747 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 ( 2029 PWs) bands (ev): 3.3708 3.3708 5.5732 5.5732 5.5806 5.5806 5.7369 5.7369 5.7665 5.7665 5.8825 5.8825 6.0553 6.0553 6.1322 6.1322 6.3518 6.3518 6.4463 6.4463 6.6032 6.6032 7.4015 7.4015 7.4742 7.4742 8.1953 8.1953 8.8126 8.8126 8.8702 8.8702 10.4843 10.4843 10.5461 10.5461 10.7766 10.7766 10.7866 10.7866 10.9897 10.9897 15.2013 15.2013 15.6918 15.6918 15.8326 15.8326 15.9798 15.9798 16.6999 16.6999 19.1903 19.1903 19.5110 19.5110 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 ( 2037 PWs) bands (ev): 3.9669 3.9669 5.6042 5.6042 5.6709 5.6709 5.7213 5.7213 5.7909 5.7909 5.8827 5.8827 5.9847 5.9847 6.1754 6.1754 6.2984 6.2984 6.4004 6.4004 6.5346 6.5346 7.3229 7.3229 7.6050 7.6050 8.3674 8.3674 8.7432 8.7432 8.9671 8.9671 10.2747 10.2747 10.4221 10.4221 10.5731 10.5731 10.6985 10.6985 10.8870 10.8870 12.8757 12.8757 14.6414 14.6414 15.2648 15.2648 15.7915 15.7915 17.4215 17.4215 19.2203 19.2203 19.5114 19.5114 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 ( 2044 PWs) bands (ev): 4.8929 4.8929 5.6065 5.6065 5.7531 5.7531 5.7787 5.7787 5.8662 5.8662 5.9051 5.9051 5.9660 5.9660 6.1764 6.1764 6.2315 6.2315 6.3762 6.3762 6.4070 6.4070 7.1305 7.1305 7.6723 7.6723 8.4967 8.4967 8.6786 8.6786 9.2108 9.2108 9.7651 9.7651 10.2373 10.2373 10.3990 10.3990 10.5887 10.5887 10.7031 10.7031 11.0839 11.0839 14.1814 14.1814 14.6077 14.6077 15.7985 15.7985 18.6329 18.6329 19.0460 19.0460 19.5949 19.5949 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 ( 2036 PWs) bands (ev): 5.3340 5.3340 5.6119 5.6119 5.7509 5.7509 5.8311 5.8311 5.8890 5.8890 5.9312 5.9312 6.0488 6.0488 6.1287 6.1287 6.2053 6.2053 6.2604 6.2604 6.4576 6.4576 7.0226 7.0226 7.6692 7.6692 8.3334 8.3334 8.7059 8.7059 9.3256 9.3256 9.5016 9.5016 10.1749 10.1749 10.2887 10.2887 10.4992 10.4992 10.6622 10.6622 10.7722 10.7722 13.7308 13.7308 14.9388 14.9388 15.9636 15.9636 18.1458 18.1458 18.6578 18.6578 19.9611 19.9611 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 0.1650-0.4082 ( 2037 PWs) bands (ev): 4.5577 4.5577 5.6336 5.6336 5.7107 5.7107 5.7900 5.7900 5.8447 5.8447 5.9367 5.9367 5.9739 5.9739 6.2015 6.2015 6.2757 6.2757 6.3268 6.3268 6.4010 6.4010 7.2043 7.2043 7.6119 7.6119 8.5232 8.5232 8.6400 8.6400 9.1346 9.1346 9.9185 9.9185 10.2958 10.2958 10.4352 10.4352 10.6325 10.6325 10.7084 10.7084 11.6150 11.6150 13.6060 13.6060 15.8574 15.8574 16.3672 16.3672 17.7770 17.7770 18.5208 18.5208 19.9502 19.9502 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 0.1520 0.1520 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 ( 2039 PWs) bands (ev): 3.7129 3.7129 5.6176 5.6176 5.6523 5.6523 5.6819 5.6819 5.7959 5.7959 5.9016 5.9016 6.0219 6.0219 6.1678 6.1678 6.3739 6.3739 6.4140 6.4140 6.4824 6.4824 7.3360 7.3360 7.5284 7.5284 8.3043 8.3043 8.7549 8.7549 8.9438 8.9438 10.3419 10.3419 10.4740 10.4740 10.6859 10.6859 10.7268 10.7268 10.8593 10.8593 13.6168 13.6168 14.0797 14.0797 16.9593 16.9593 17.1985 17.1985 17.2666 17.2666 18.4468 18.4468 18.8473 18.8473 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 0.0748 0.0748 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 ( 2027 PWs) bands (ev): 4.0387 4.0387 5.6699 5.6699 5.6834 5.6834 5.7147 5.7147 5.8062 5.8062 5.8948 5.8948 6.0216 6.0216 6.1708 6.1708 6.3624 6.3624 6.4069 6.4069 6.4196 6.4196 7.1001 7.1001 7.6194 7.6194 8.4265 8.4265 8.7016 8.7016 9.0401 9.0401 10.1983 10.1983 10.4299 10.4299 10.5822 10.5822 10.6720 10.6720 10.7516 10.7516 12.0332 12.0332 16.1518 16.1518 16.3493 16.3493 16.5073 16.5073 17.5536 17.5536 17.7399 17.7399 17.8300 17.8300 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 ( 2037 PWs) bands (ev): 3.9669 3.9669 5.6042 5.6042 5.6709 5.6709 5.7213 5.7213 5.7909 5.7909 5.8827 5.8827 5.9847 5.9847 6.1754 6.1754 6.2984 6.2984 6.4004 6.4004 6.5346 6.5346 7.3229 7.3229 7.6050 7.6050 8.3674 8.3674 8.7432 8.7432 8.9671 8.9671 10.2747 10.2747 10.4221 10.4221 10.5731 10.5731 10.6985 10.6985 10.8870 10.8870 12.8757 12.8757 14.6414 14.6414 15.2648 15.2648 15.7915 15.7915 17.4215 17.4215 19.2203 19.2203 19.5114 19.5114 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 ( 2036 PWs) bands (ev): 4.3862 4.3862 5.5119 5.5119 5.7185 5.7185 5.7346 5.7346 5.7990 5.7990 5.8559 5.8559 5.8633 5.8633 6.1902 6.1902 6.2670 6.2670 6.4130 6.4130 6.5936 6.5936 7.4009 7.4009 7.7474 7.7474 8.4040 8.4040 8.8633 8.8633 8.9008 8.9008 10.2596 10.2596 10.3715 10.3715 10.4023 10.4023 10.6836 10.6836 10.9777 10.9777 13.0697 13.0697 13.5548 13.5548 13.6333 13.6333 15.3034 15.3034 15.7273 15.7273 20.7832 20.7832 21.1576 21.1576 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 0.8852 0.8852 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2051 PWs) bands (ev): 5.1265 5.1265 5.4642 5.4642 5.6277 5.6277 5.7865 5.7865 5.8469 5.8469 5.8715 5.8715 5.9355 5.9355 6.1980 6.1980 6.2950 6.2950 6.4265 6.4265 6.5330 6.5330 7.3632 7.3632 7.8063 7.8063 8.4624 8.4624 8.8235 8.8235 9.1670 9.1670 9.8057 9.8057 10.2857 10.2857 10.4047 10.4047 10.6442 10.6442 10.8382 10.8382 11.5750 11.5750 12.4337 12.4337 12.9752 12.9752 15.4658 15.4658 16.8789 16.8789 20.9370 20.9370 21.3627 21.3627 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 ( 2048 PWs) bands (ev): 5.4134 5.4134 5.5842 5.5842 5.6394 5.6394 5.8011 5.8011 5.8444 5.8444 5.9311 5.9311 6.0829 6.0829 6.1539 6.1539 6.2943 6.2943 6.3921 6.3921 6.8553 6.8553 7.3457 7.3457 7.7088 7.7088 8.2805 8.2805 8.7823 8.7823 9.1172 9.1172 9.4709 9.4709 10.2143 10.2143 10.3176 10.3176 10.5581 10.5581 10.6922 10.6922 10.7815 10.7815 11.9264 11.9264 13.3156 13.3156 15.5736 15.5736 19.2513 19.2513 20.3624 20.3624 20.9519 20.9519 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 ( 2049 PWs) bands (ev): 5.1779 5.1779 5.6170 5.6170 5.6926 5.6926 5.8422 5.8422 5.8651 5.8651 5.9293 5.9293 6.1016 6.1016 6.1580 6.1580 6.2365 6.2365 6.3142 6.3142 6.5952 6.5952 7.4476 7.4476 7.5052 7.5052 8.4149 8.4149 8.7088 8.7088 9.1928 9.1928 9.4410 9.4410 10.1880 10.1880 10.3168 10.3168 10.6156 10.6156 10.6605 10.6605 11.4669 11.4669 11.7512 11.7512 14.3701 14.3701 15.8243 15.8243 19.5514 19.5514 20.2548 20.2548 20.5114 20.5114 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 ( 2037 PWs) bands (ev): 4.5577 4.5577 5.6336 5.6336 5.7107 5.7107 5.7900 5.7900 5.8447 5.8447 5.9367 5.9367 5.9739 5.9739 6.2015 6.2015 6.2757 6.2757 6.3268 6.3268 6.4010 6.4010 7.2043 7.2043 7.6119 7.6119 8.5232 8.5232 8.6400 8.6400 9.1346 9.1346 9.9185 9.9185 10.2958 10.2958 10.4352 10.4352 10.6325 10.6325 10.7084 10.7084 11.6150 11.6150 13.6060 13.6060 15.8574 15.8574 16.3672 16.3672 17.7770 17.7770 18.5208 18.5208 19.9502 19.9502 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 0.1520 0.1520 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 ( 2054 PWs) bands (ev): 5.0431 5.0431 5.7127 5.7127 5.7628 5.7628 5.8685 5.8685 5.8689 5.8689 5.9183 5.9183 5.9651 5.9651 6.1646 6.1646 6.2103 6.2103 6.2472 6.2472 6.3109 6.3109 6.8659 6.8659 7.6829 7.6829 8.4202 8.4202 8.7077 8.7077 9.3088 9.3088 9.7546 9.7546 10.1694 10.1694 10.3111 10.3111 10.4834 10.4834 10.6531 10.6531 10.8096 10.8096 15.8454 15.8454 16.3833 16.3833 16.4254 16.4254 17.1438 17.1438 17.2213 17.2213 17.3455 17.3455 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 ( 2044 PWs) bands (ev): 4.8929 4.8929 5.6065 5.6065 5.7531 5.7531 5.7787 5.7787 5.8662 5.8662 5.9051 5.9051 5.9660 5.9660 6.1764 6.1764 6.2315 6.2315 6.3762 6.3762 6.4070 6.4070 7.1305 7.1305 7.6723 7.6723 8.4967 8.4967 8.6786 8.6786 9.2108 9.2108 9.7651 9.7651 10.2373 10.2373 10.3990 10.3990 10.5887 10.5887 10.7031 10.7031 11.0839 11.0839 14.1814 14.1814 14.6077 14.6077 15.7985 15.7985 18.6329 18.6329 19.0460 19.0460 19.5949 19.5949 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 ( 2051 PWs) bands (ev): 5.1265 5.1265 5.4642 5.4642 5.6277 5.6277 5.7865 5.7865 5.8469 5.8469 5.8715 5.8715 5.9355 5.9355 6.1980 6.1980 6.2950 6.2950 6.4265 6.4265 6.5330 6.5330 7.3632 7.3632 7.8063 7.8063 8.4624 8.4624 8.8235 8.8235 9.1670 9.1670 9.8057 9.8057 10.2857 10.2857 10.4047 10.4047 10.6442 10.6442 10.8382 10.8382 11.5750 11.5750 12.4337 12.4337 12.9752 12.9752 15.4658 15.4658 16.8789 16.8789 20.9370 20.9370 21.3627 21.3627 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 ( 2048 PWs) bands (ev): 5.3430 5.3430 5.4990 5.4990 5.5895 5.5895 5.8299 5.8299 5.8374 5.8374 5.8556 5.8556 6.0666 6.0666 6.2646 6.2646 6.2790 6.2790 6.4434 6.4434 6.5864 6.5864 7.3597 7.3597 8.0117 8.0117 8.4165 8.4165 8.7131 8.7131 9.2278 9.2278 9.6513 9.6513 10.4091 10.4091 10.5003 10.5003 10.6416 10.6416 10.9835 10.9835 11.5451 11.5451 11.7443 11.7443 12.0202 12.0202 15.0488 15.0488 15.7171 15.7171 23.1200 23.1200 23.5445 23.5445 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 ( 2052 PWs) bands (ev): 5.3610 5.3610 5.4838 5.4838 5.7144 5.7144 5.8085 5.8085 5.8588 5.8588 5.9027 5.9027 6.0494 6.0494 6.1953 6.1953 6.3928 6.3928 6.5327 6.5327 6.7916 6.7916 7.3621 7.3621 7.9442 7.9442 8.3597 8.3597 8.6171 8.6171 9.3409 9.3409 9.4681 9.4681 10.4544 10.4544 10.5390 10.5390 10.5666 10.5666 10.7475 10.7475 10.8568 10.8568 11.4684 11.4684 12.1096 12.1096 15.3716 15.3716 16.7233 16.7233 22.9740 22.9740 23.1287 23.1287 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 ( 2048 PWs) bands (ev): 5.4134 5.4134 5.5842 5.5842 5.6394 5.6394 5.8011 5.8011 5.8444 5.8444 5.9311 5.9311 6.0829 6.0829 6.1539 6.1539 6.2943 6.2943 6.3921 6.3921 6.8553 6.8553 7.3457 7.3457 7.7088 7.7088 8.2805 8.2805 8.7823 8.7823 9.1172 9.1172 9.4709 9.4709 10.2143 10.2143 10.3176 10.3176 10.5581 10.5581 10.6922 10.6922 10.7815 10.7815 11.9264 11.9264 13.3156 13.3156 15.5736 15.5736 19.2513 19.2513 20.3624 20.3624 20.9519 20.9519 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 ( 2036 PWs) bands (ev): 5.3340 5.3340 5.6119 5.6119 5.7509 5.7509 5.8311 5.8311 5.8890 5.8890 5.9312 5.9312 6.0488 6.0488 6.1287 6.1287 6.2053 6.2053 6.2604 6.2604 6.4576 6.4576 7.0226 7.0226 7.6692 7.6692 8.3334 8.3334 8.7059 8.7059 9.3256 9.3256 9.5016 9.5016 10.1749 10.1749 10.2887 10.2887 10.4992 10.4992 10.6622 10.6622 10.7722 10.7722 13.7308 13.7308 14.9388 14.9388 15.9636 15.9636 18.1458 18.1458 18.6578 18.6578 19.9611 19.9611 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 0.2474-0.1750 ( 2037 PWs) bands (ev): 3.9669 3.9669 5.6042 5.6042 5.6709 5.6709 5.7213 5.7213 5.7909 5.7909 5.8827 5.8827 5.9847 5.9847 6.1754 6.1754 6.2984 6.2984 6.4004 6.4004 6.5346 6.5346 7.3229 7.3229 7.6050 7.6050 8.3674 8.3674 8.7432 8.7432 8.9671 8.9671 10.2747 10.2747 10.4221 10.4221 10.5731 10.5731 10.6985 10.6985 10.8870 10.8870 12.8757 12.8757 14.6414 14.6414 15.2648 15.2648 15.7915 15.7915 17.4215 17.4215 19.2203 19.2203 19.5114 19.5114 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 ( 2039 PWs) bands (ev): 3.7129 3.7129 5.6176 5.6176 5.6523 5.6523 5.6819 5.6819 5.7959 5.7959 5.9016 5.9016 6.0219 6.0219 6.1678 6.1678 6.3739 6.3739 6.4140 6.4140 6.4824 6.4824 7.3360 7.3360 7.5284 7.5284 8.3043 8.3043 8.7549 8.7549 8.9438 8.9438 10.3419 10.3419 10.4740 10.4740 10.6859 10.6859 10.7268 10.7268 10.8593 10.8593 13.6168 13.6168 14.0797 14.0797 16.9593 16.9593 17.1985 17.1985 17.2666 17.2666 18.4468 18.4468 18.8473 18.8473 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 0.0748 0.0748 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 ( 2050 PWs) bands (ev): 4.6477 4.6477 5.5579 5.5579 5.7145 5.7145 5.7685 5.7685 5.8426 5.8426 5.8954 5.8954 5.9245 5.9245 6.1983 6.1983 6.2589 6.2589 6.4027 6.4027 6.4658 6.4658 7.3661 7.3661 7.6431 7.6431 8.4979 8.4979 8.7061 8.7061 9.1032 9.1032 9.9429 9.9429 10.2877 10.2877 10.4415 10.4415 10.6602 10.6602 10.7751 10.7751 12.3023 12.3023 12.5846 12.5846 13.9764 13.9764 17.1189 17.1189 17.3170 17.3170 18.4949 18.4949 20.9130 20.9130 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 ( 2046 PWs) bands (ev): 5.3321 5.3321 5.5497 5.5497 5.6840 5.6840 5.7522 5.7522 5.8991 5.8991 5.9287 5.9287 6.0787 6.0787 6.1608 6.1608 6.2759 6.2759 6.3412 6.3412 6.6326 6.6326 7.3241 7.3241 7.6458 7.6458 8.3896 8.3896 8.7405 8.7405 9.2302 9.2302 9.4409 9.4409 10.2118 10.2118 10.3210 10.3210 10.5852 10.5852 10.6780 10.6780 10.9902 10.9902 12.4597 12.4597 13.1501 13.1501 17.2219 17.2219 17.8461 17.8461 19.5702 19.5702 21.3119 21.3119 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 ( 2044 PWs) bands (ev): 4.8929 4.8929 5.6065 5.6065 5.7531 5.7531 5.7787 5.7787 5.8662 5.8662 5.9051 5.9051 5.9660 5.9660 6.1764 6.1764 6.2315 6.2315 6.3762 6.3762 6.4070 6.4070 7.1305 7.1305 7.6723 7.6723 8.4967 8.4967 8.6786 8.6786 9.2108 9.2108 9.7651 9.7651 10.2373 10.2373 10.3990 10.3990 10.5887 10.5887 10.7031 10.7031 11.0839 11.0839 14.1814 14.1814 14.6077 14.6077 15.7985 15.7985 18.6329 18.6329 19.0460 19.0460 19.5949 19.5949 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 ( 2037 PWs) bands (ev): 4.5577 4.5577 5.6336 5.6336 5.7107 5.7107 5.7900 5.7900 5.8447 5.8447 5.9367 5.9367 5.9739 5.9739 6.2015 6.2015 6.2757 6.2757 6.3268 6.3268 6.4010 6.4010 7.2043 7.2043 7.6119 7.6119 8.5232 8.5232 8.6400 8.6400 9.1346 9.1346 9.9185 9.9185 10.2958 10.2958 10.4352 10.4352 10.6325 10.6325 10.7084 10.7084 11.6150 11.6150 13.6060 13.6060 15.8574 15.8574 16.3672 16.3672 17.7770 17.7770 18.5208 18.5208 19.9502 19.9503 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 0.1520 0.1520 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 ( 2050 PWs) bands (ev): 4.6477 4.6477 5.5579 5.5579 5.7145 5.7145 5.7685 5.7685 5.8426 5.8426 5.8954 5.8954 5.9245 5.9245 6.1983 6.1983 6.2589 6.2589 6.4027 6.4027 6.4658 6.4658 7.3661 7.3661 7.6431 7.6431 8.4979 8.4979 8.7061 8.7061 9.1032 9.1032 9.9429 9.9429 10.2877 10.2877 10.4415 10.4415 10.6602 10.6602 10.7751 10.7751 12.3023 12.3023 12.5846 12.5846 13.9764 13.9764 17.1189 17.1189 17.3170 17.3170 18.4949 18.4949 20.9130 20.9130 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 ( 2051 PWs) bands (ev): 5.1265 5.1265 5.4642 5.4642 5.6277 5.6277 5.7865 5.7865 5.8469 5.8469 5.8715 5.8715 5.9355 5.9355 6.1980 6.1980 6.2950 6.2950 6.4265 6.4265 6.5330 6.5330 7.3632 7.3632 7.8063 7.8063 8.4624 8.4624 8.8235 8.8235 9.1670 9.1670 9.8057 9.8057 10.2857 10.2857 10.4047 10.4047 10.6442 10.6442 10.8382 10.8382 11.5750 11.5750 12.4337 12.4337 12.9752 12.9752 15.4658 15.4658 16.8789 16.8789 20.9370 20.9370 21.3627 21.3627 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 ( 2040 PWs) bands (ev): 5.4250 5.4250 5.5354 5.5354 5.5671 5.5671 5.7746 5.7746 5.8804 5.8804 5.9179 5.9179 6.0324 6.0324 6.1872 6.1872 6.3570 6.3570 6.4773 6.4773 6.7529 6.7529 7.3817 7.3817 7.8069 7.8069 8.4087 8.4087 8.8060 8.8060 9.2523 9.2523 9.5186 9.5186 10.2706 10.2706 10.3754 10.3754 10.6135 10.6135 10.6935 10.6935 11.3312 11.3312 11.5315 11.5315 11.9081 11.9081 16.6920 16.6920 16.9653 16.9653 20.3528 20.3528 22.7436 22.7436 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 ( 2056 PWs) bands (ev): 5.4531 5.4531 5.5812 5.5812 5.6367 5.6367 5.6659 5.6659 5.9097 5.9097 5.9483 5.9483 6.1502 6.1502 6.1668 6.1668 6.2910 6.2910 6.3618 6.3618 7.2255 7.2255 7.4618 7.4618 7.6981 7.6981 8.1247 8.1247 8.8308 8.8308 8.9747 8.9747 9.7437 9.7437 10.0403 10.0403 10.3029 10.3029 10.5658 10.5658 10.6882 10.6882 10.8223 10.8223 11.5053 11.5053 12.1727 12.1727 17.0964 17.0964 19.3189 19.3189 19.6324 19.6324 20.0371 20.0371 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 ( 2046 PWs) bands (ev): 5.3321 5.3321 5.5497 5.5497 5.6840 5.6840 5.7522 5.7522 5.8991 5.8991 5.9287 5.9287 6.0787 6.0787 6.1608 6.1608 6.2759 6.2759 6.3412 6.3412 6.6326 6.6326 7.3241 7.3241 7.6458 7.6458 8.3896 8.3896 8.7405 8.7405 9.2302 9.2302 9.4409 9.4409 10.2118 10.2118 10.3210 10.3210 10.5852 10.5852 10.6780 10.6780 10.9902 10.9902 12.4597 12.4597 13.1501 13.1501 17.2219 17.2219 17.8461 17.8461 19.5702 19.5702 21.3119 21.3119 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 ( 2036 PWs) bands (ev): 5.3340 5.3340 5.6119 5.6119 5.7509 5.7509 5.8311 5.8311 5.8890 5.8890 5.9312 5.9312 6.0488 6.0488 6.1287 6.1287 6.2053 6.2053 6.2604 6.2604 6.4576 6.4576 7.0226 7.0226 7.6692 7.6692 8.3334 8.3334 8.7059 8.7059 9.3256 9.3256 9.5016 9.5016 10.1749 10.1749 10.2887 10.2887 10.4992 10.4992 10.6622 10.6622 10.7722 10.7722 13.7308 13.7308 14.9388 14.9388 15.9636 15.9636 18.1458 18.1458 18.6578 18.6578 19.9611 19.9611 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 = 0.1429-0.5774 0.4666 ( 2046 PWs) bands (ev): 5.3321 5.3321 5.5497 5.5497 5.6840 5.6840 5.7522 5.7522 5.8991 5.8991 5.9287 5.9287 6.0787 6.0787 6.1608 6.1608 6.2759 6.2759 6.3412 6.3412 6.6326 6.6326 7.3241 7.3241 7.6458 7.6458 8.3896 8.3896 8.7405 8.7405 9.2302 9.2302 9.4409 9.4409 10.2118 10.2118 10.3210 10.3210 10.5852 10.5852 10.6780 10.6780 10.9902 10.9902 12.4597 12.4597 13.1501 13.1501 17.2219 17.2219 17.8461 17.8461 19.5702 19.5702 21.3119 21.3119 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 ( 2040 PWs) bands (ev): 5.4250 5.4250 5.5354 5.5354 5.5671 5.5671 5.7746 5.7746 5.8804 5.8804 5.9179 5.9179 6.0324 6.0324 6.1872 6.1872 6.3570 6.3570 6.4773 6.4773 6.7529 6.7529 7.3817 7.3817 7.8069 7.8069 8.4087 8.4087 8.8060 8.8060 9.2523 9.2523 9.5186 9.5186 10.2706 10.2706 10.3754 10.3754 10.6135 10.6135 10.6935 10.6935 11.3312 11.3312 11.5315 11.5315 11.9081 11.9081 16.6920 16.6920 16.9653 16.9653 20.3528 20.3528 22.7436 22.7436 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 ( 2052 PWs) bands (ev): 5.3610 5.3610 5.4838 5.4838 5.7144 5.7144 5.8085 5.8085 5.8588 5.8588 5.9027 5.9027 6.0494 6.0494 6.1953 6.1953 6.3928 6.3928 6.5327 6.5327 6.7916 6.7916 7.3621 7.3621 7.9442 7.9442 8.3597 8.3597 8.6171 8.6171 9.3409 9.3409 9.4681 9.4681 10.4544 10.4544 10.5390 10.5390 10.5666 10.5666 10.7475 10.7475 10.8568 10.8568 11.4684 11.4684 12.1096 12.1096 15.3716 15.3716 16.7233 16.7233 22.9740 22.9740 23.1287 23.1287 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 ( 2048 PWs) bands (ev): 5.4134 5.4134 5.5842 5.5842 5.6394 5.6394 5.8011 5.8011 5.8444 5.8444 5.9311 5.9311 6.0829 6.0829 6.1539 6.1539 6.2943 6.2943 6.3921 6.3921 6.8553 6.8553 7.3457 7.3457 7.7088 7.7088 8.2805 8.2805 8.7823 8.7823 9.1172 9.1172 9.4709 9.4709 10.2143 10.2143 10.3176 10.3176 10.5581 10.5581 10.6922 10.6922 10.7815 10.7815 11.9264 11.9264 13.3156 13.3156 15.5736 15.5736 19.2513 19.2513 20.3624 20.3624 20.9519 20.9519 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 ( 2046 PWs) bands (ev): 5.3321 5.3321 5.5497 5.5497 5.6840 5.6840 5.7522 5.7522 5.8991 5.8991 5.9287 5.9287 6.0787 6.0787 6.1608 6.1608 6.2759 6.2759 6.3412 6.3412 6.6326 6.6326 7.3241 7.3241 7.6458 7.6458 8.3896 8.3896 8.7405 8.7405 9.2302 9.2302 9.4409 9.4409 10.2118 10.2118 10.3210 10.3210 10.5852 10.5852 10.6780 10.6780 10.9902 10.9902 12.4597 12.4597 13.1501 13.1501 17.2219 17.2219 17.8461 17.8461 19.5702 19.5702 21.3119 21.3119 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 ( 2049 PWs) bands (ev): 5.1779 5.1779 5.6170 5.6170 5.6926 5.6926 5.8422 5.8422 5.8651 5.8651 5.9293 5.9293 6.1016 6.1016 6.1580 6.1580 6.2365 6.2365 6.3142 6.3142 6.5952 6.5952 7.4476 7.4476 7.5052 7.5052 8.4149 8.4149 8.7088 8.7088 9.1928 9.1928 9.4410 9.4410 10.1880 10.1880 10.3168 10.3168 10.6156 10.6156 10.6605 10.6605 11.4669 11.4669 11.7512 11.7512 14.3701 14.3701 15.8243 15.8243 19.5514 19.5514 20.2548 20.2548 20.5114 20.5114 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 ( 2056 PWs) bands (ev): 5.4531 5.4531 5.5812 5.5812 5.6367 5.6367 5.6659 5.6659 5.9097 5.9097 5.9483 5.9483 6.1502 6.1502 6.1668 6.1668 6.2910 6.2910 6.3618 6.3618 7.2255 7.2255 7.4618 7.4618 7.6981 7.6981 8.1247 8.1247 8.8308 8.8308 8.9747 8.9747 9.7437 9.7437 10.0403 10.0403 10.3029 10.3029 10.5658 10.5658 10.6882 10.6882 10.8223 10.8223 11.5053 11.5053 12.1727 12.1727 17.0964 17.0964 19.3189 19.3189 19.6324 19.6324 20.0371 20.0371 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 13.5826 ev ! total energy = -504.51946072 Ry Harris-Foulkes estimate = -504.51946072 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -130.14625548 Ry hartree contribution = 129.37419164 Ry xc contribution = -170.86821152 Ry ewald contribution = -332.87909070 Ry smearing contrib. (-TS) = -0.00009466 Ry convergence has been achieved in 11 iterations Writing output data file Zn2CuAu.save init_run : 1.28s CPU 1.38s WALL ( 1 calls) electrons : 41.49s CPU 42.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 1.04s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.87s CPU 34.76s WALL ( 12 calls) sum_band : 6.61s CPU 6.72s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.98s CPU 0.99s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 1100 calls) cegterg : 32.90s CPU 33.26s WALL ( 528 calls) Called by sum_band: sum_band:bec : 2.56s CPU 2.21s WALL ( 528 calls) addusdens : 0.67s CPU 0.67s WALL ( 12 calls) Called by *egterg: h_psi : 17.97s CPU 18.58s WALL ( 1962 calls) s_psi : 1.78s CPU 1.75s WALL ( 1962 calls) g_psi : 0.02s CPU 0.03s WALL ( 1390 calls) cdiaghg : 11.57s CPU 11.04s WALL ( 1874 calls) cegterg:over : 1.02s CPU 0.94s WALL ( 1390 calls) cegterg:upda : 0.52s CPU 0.60s WALL ( 1390 calls) cegterg:last : 0.18s CPU 0.27s WALL ( 528 calls) cdiaghg:chol : 0.59s CPU 0.62s WALL ( 1874 calls) cdiaghg:inve : 0.43s CPU 0.39s WALL ( 1874 calls) cdiaghg:para : 0.60s CPU 0.65s WALL ( 3748 calls) Called by h_psi: h_psi:vloc : 14.35s CPU 15.05s WALL ( 1962 calls) h_psi:vnl : 3.60s CPU 3.49s WALL ( 1962 calls) add_vuspsi : 1.93s CPU 1.98s WALL ( 1962 calls) General routines calbec : 2.15s CPU 1.99s WALL ( 2490 calls) fft : 0.12s CPU 0.12s WALL ( 366 calls) ffts : 0.00s CPU 0.01s WALL ( 96 calls) fftw : 15.35s CPU 16.35s WALL ( 376148 calls) interpolate : 0.04s CPU 0.04s WALL ( 96 calls) Parallel routines fft_scatter : 7.84s CPU 8.37s WALL ( 376610 calls) PWSCF : 46.87s CPU 49.66s WALL This run was terminated on: 13:31:13 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=