Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:30:14 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 28 8 1634 585 95 Max 56 29 9 1638 603 99 Sum 1993 1027 301 58887 21331 3479 bravais-lattice index = 14 lattice parameter (alat) = 8.5011 a.u. unit-cell volume = 434.4277 (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 = 51.0000 Ry charge density cutoff = 402.0000 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)= 8.501147 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sc 11.00 44.95590 Sc( 1.00) Cu 11.00 63.54600 Cu( 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: 58887 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21331 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 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1635) G-vector shells 0.00 Mb ( 441) 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 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 45.99404, renormalised to 46.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 3.6 total cpu time spent up to now is 14.8 secs total energy = -483.51110828 Ry Harris-Foulkes estimate = -483.66538880 Ry estimated scf accuracy < 0.19774193 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 3.4 total cpu time spent up to now is 20.8 secs total energy = -483.47944546 Ry Harris-Foulkes estimate = -483.83352904 Ry estimated scf accuracy < 1.00694858 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 4.0 total cpu time spent up to now is 26.2 secs total energy = -483.62272631 Ry Harris-Foulkes estimate = -483.62611609 Ry estimated scf accuracy < 0.00567811 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.4 total cpu time spent up to now is 32.8 secs total energy = -483.62484742 Ry Harris-Foulkes estimate = -483.62535068 Ry estimated scf accuracy < 0.00131717 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 4.6 total cpu time spent up to now is 37.8 secs total energy = -483.62511602 Ry Harris-Foulkes estimate = -483.62520392 Ry estimated scf accuracy < 0.00027560 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-07, avg # of iterations = 3.5 total cpu time spent up to now is 42.2 secs total energy = -483.62514377 Ry Harris-Foulkes estimate = -483.62515573 Ry estimated scf accuracy < 0.00003559 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-08, avg # of iterations = 3.6 total cpu time spent up to now is 47.2 secs total energy = -483.62515357 Ry Harris-Foulkes estimate = -483.62515504 Ry estimated scf accuracy < 0.00000453 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-09, avg # of iterations = 2.9 total cpu time spent up to now is 51.4 secs total energy = -483.62515427 Ry Harris-Foulkes estimate = -483.62515428 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 4.8 total cpu time spent up to now is 59.2 secs total energy = -483.62515437 Ry Harris-Foulkes estimate = -483.62515440 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 3.6 total cpu time spent up to now is 63.8 secs total energy = -483.62515437 Ry Harris-Foulkes estimate = -483.62515438 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-11, avg # of iterations = 4.1 total cpu time spent up to now is 68.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2685 PWs) bands (ev): -36.6557 -36.6557 -15.6481 -15.6481 -15.1436 -15.1436 -15.1436 -15.1436 -1.9195 -1.9195 -1.9195 -1.9195 -1.0895 -1.0895 -1.0727 -1.0727 -1.0727 -1.0727 3.6286 3.6286 9.0250 9.0250 9.0250 9.0250 9.1142 9.1142 9.1536 9.1536 9.1536 9.1536 9.8925 9.8925 9.8925 9.8925 10.0371 10.0371 10.2948 10.2948 10.2948 10.2948 12.6789 12.6789 12.7052 12.7052 12.7052 12.7052 14.8206 14.8206 14.8206 14.8206 15.8541 15.8541 16.2377 16.2377 16.3020 16.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9510 0.9510 0.7371 0.7371 0.7371 0.7371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2698 PWs) bands (ev): -36.6555 -36.6555 -15.6496 -15.6496 -15.1462 -15.1462 -15.1442 -15.1442 -1.9172 -1.9172 -1.9158 -1.9158 -1.0863 -1.0863 -1.0714 -1.0714 -1.0661 -1.0661 3.8734 3.8734 8.9656 8.9656 8.9974 8.9974 9.0566 9.0566 9.2375 9.2375 9.2584 9.2584 9.8684 9.8684 9.8832 9.8832 10.0192 10.0192 10.2083 10.2083 10.2203 10.2203 11.7405 11.7405 12.7117 12.7117 12.7448 12.7448 14.4256 14.4256 14.4629 14.4629 15.3594 15.3594 16.6716 16.6716 16.8083 16.8083 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 0.6359 0.6359 0.1323 0.1323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2674 PWs) bands (ev): -36.6551 -36.6551 -15.6527 -15.6527 -15.1518 -15.1518 -15.1455 -15.1455 -1.9114 -1.9114 -1.9071 -1.9071 -1.0789 -1.0789 -1.0677 -1.0677 -1.0508 -1.0508 4.5802 4.5802 8.6259 8.6259 9.0117 9.0117 9.0766 9.0766 9.3739 9.3739 9.3907 9.3907 9.7957 9.7957 9.8199 9.8199 9.9330 9.9330 9.9904 9.9904 10.0520 10.0520 10.3003 10.3003 12.6290 12.6290 12.6890 12.6890 14.3245 14.3245 14.3417 14.3417 14.8315 14.8315 16.0765 16.0765 17.3717 17.3717 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 0.9987 0.9987 0.9024 0.9024 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 ( 2665 PWs) bands (ev): -36.6548 -36.6548 -15.6552 -15.6552 -15.1563 -15.1563 -15.1466 -15.1466 -1.9069 -1.9069 -1.9003 -1.9003 -1.0735 -1.0735 -1.0640 -1.0640 -1.0387 -1.0387 5.5957 5.5957 7.5432 7.5432 9.0651 9.0651 9.1767 9.1767 9.4357 9.4357 9.4998 9.4998 9.6507 9.6507 9.6830 9.6830 9.7355 9.7355 9.8096 9.8096 9.9148 9.9148 10.0181 10.0181 12.4675 12.4675 12.5267 12.5267 14.6246 14.6246 14.7100 14.7100 14.7200 14.7200 15.1949 15.1949 16.6148 16.6149 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 0.1650-0.0583 ( 2698 PWs) bands (ev): -36.6555 -36.6555 -15.6496 -15.6496 -15.1462 -15.1462 -15.1442 -15.1442 -1.9172 -1.9172 -1.9158 -1.9158 -1.0863 -1.0863 -1.0714 -1.0714 -1.0661 -1.0661 3.8734 3.8734 8.9656 8.9656 8.9974 8.9974 9.0566 9.0566 9.2375 9.2375 9.2584 9.2584 9.8684 9.8684 9.8832 9.8832 10.0192 10.0192 10.2083 10.2083 10.2203 10.2203 11.7405 11.7405 12.7117 12.7117 12.7448 12.7448 14.4256 14.4256 14.4629 14.4629 15.3594 15.3594 16.6716 16.6716 16.8083 16.8083 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 0.6359 0.6359 0.1323 0.1323 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 ( 2689 PWs) bands (ev): -36.6554 -36.6554 -15.6500 -15.6500 -15.1466 -15.1466 -15.1447 -15.1447 -1.9185 -1.9185 -1.9129 -1.9129 -1.0867 -1.0867 -1.0682 -1.0682 -1.0661 -1.0661 3.9536 3.9536 8.8002 8.8002 9.0989 9.0989 9.1634 9.1634 9.1867 9.1867 9.2809 9.2809 9.8628 9.8628 9.8721 9.8721 9.9995 9.9995 10.1124 10.1124 10.2907 10.2907 12.3169 12.3169 12.3355 12.3355 12.3436 12.3436 13.6026 13.6026 14.8063 14.8063 15.9979 15.9979 16.3040 16.3040 16.4881 16.4881 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 0.1650 0.2916 ( 2675 PWs) bands (ev): -36.6551 -36.6551 -15.6524 -15.6524 -15.1507 -15.1507 -15.1461 -15.1461 -1.9148 -1.9148 -1.9064 -1.9064 -1.0826 -1.0826 -1.0645 -1.0645 -1.0551 -1.0551 4.5017 4.5017 8.5922 8.5922 9.1209 9.1209 9.1669 9.1669 9.3046 9.3046 9.3954 9.3954 9.7253 9.7253 9.8352 9.8352 9.9067 9.9067 10.0180 10.0180 10.1859 10.1859 10.9271 10.9271 12.1590 12.1590 12.5100 12.5100 13.3557 13.3557 14.7058 14.7058 15.4653 15.4653 16.2923 16.2923 16.3595 16.3595 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 0.1650 0.4666 ( 2687 PWs) bands (ev): -36.6548 -36.6548 -15.6551 -15.6551 -15.1552 -15.1552 -15.1476 -15.1476 -1.9089 -1.9089 -1.9015 -1.9015 -1.0760 -1.0760 -1.0624 -1.0624 -1.0441 -1.0441 5.4197 5.4197 8.0100 8.0100 8.9887 8.9887 9.2107 9.2107 9.3967 9.3967 9.4729 9.4729 9.5818 9.5818 9.7539 9.7539 9.8219 9.8219 9.8782 9.8782 9.9646 9.9646 10.1306 10.1306 12.0981 12.0981 12.2087 12.2087 13.8260 13.8260 14.8080 14.8080 14.8579 14.8579 15.8441 15.8441 16.0187 16.0187 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 0.1650-0.5832 ( 2660 PWs) bands (ev): -36.6547 -36.6547 -15.6559 -15.6559 -15.1564 -15.1564 -15.1480 -15.1480 -1.9059 -1.9059 -1.9002 -1.9002 -1.0718 -1.0718 -1.0625 -1.0625 -1.0405 -1.0405 5.9772 5.9772 7.4451 7.4451 8.9739 8.9739 9.1932 9.1932 9.3883 9.3883 9.5170 9.5170 9.5855 9.5855 9.6976 9.6976 9.7587 9.7587 9.8248 9.8248 9.9148 9.9148 10.0429 10.0429 11.7563 11.7563 12.4347 12.4347 14.2343 14.2343 14.6361 14.6361 14.7915 14.7915 15.8430 15.8430 15.9624 15.9624 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 0.1650-0.4082 ( 2676 PWs) bands (ev): -36.6549 -36.6549 -15.6543 -15.6543 -15.1539 -15.1539 -15.1471 -15.1471 -1.9094 -1.9094 -1.9033 -1.9033 -1.0751 -1.0751 -1.0651 -1.0651 -1.0468 -1.0468 5.0878 5.0878 8.3641 8.3641 9.0354 9.0354 9.1239 9.1239 9.3458 9.3458 9.4912 9.4912 9.6556 9.6556 9.7294 9.7294 9.8003 9.8003 9.8927 9.8927 9.9688 9.9688 10.3609 10.3609 11.5438 11.5438 12.9023 12.9023 13.9872 13.9872 14.7796 14.7796 14.9549 14.9549 15.8413 15.8413 16.1029 16.1029 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 0.1650-0.2333 ( 2663 PWs) bands (ev): -36.6553 -36.6553 -15.6514 -15.6514 -15.1492 -15.1492 -15.1454 -15.1454 -1.9145 -1.9145 -1.9095 -1.9095 -1.0818 -1.0818 -1.0684 -1.0684 -1.0577 -1.0577 4.2711 4.2711 8.7902 8.7902 8.9787 8.9787 9.1845 9.1845 9.2483 9.2483 9.3731 9.3731 9.8199 9.8199 9.8517 9.8517 9.9794 9.9794 10.0636 10.0636 10.0994 10.0994 11.2911 11.2911 11.6766 11.6766 13.2607 13.2607 13.6811 13.6811 14.5824 14.5824 15.6304 15.6304 16.2035 16.2035 16.8660 16.8660 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 0.3299-0.1166 ( 2674 PWs) bands (ev): -36.6551 -36.6551 -15.6527 -15.6527 -15.1518 -15.1518 -15.1455 -15.1455 -1.9114 -1.9114 -1.9071 -1.9071 -1.0789 -1.0789 -1.0677 -1.0677 -1.0508 -1.0508 4.5802 4.5802 8.6259 8.6259 9.0117 9.0117 9.0766 9.0766 9.3739 9.3739 9.3907 9.3907 9.7957 9.7957 9.8199 9.8199 9.9330 9.9330 9.9904 9.9904 10.0520 10.0520 10.3003 10.3003 12.6290 12.6290 12.6890 12.6890 14.3245 14.3245 14.3417 14.3417 14.8315 14.8315 16.0765 16.0765 17.3717 17.3717 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 0.9987 0.9987 0.9024 0.9024 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 ( 2675 PWs) bands (ev): -36.6551 -36.6551 -15.6524 -15.6524 -15.1507 -15.1507 -15.1461 -15.1461 -1.9148 -1.9148 -1.9064 -1.9064 -1.0826 -1.0826 -1.0645 -1.0645 -1.0551 -1.0551 4.5017 4.5017 8.5922 8.5922 9.1209 9.1209 9.1669 9.1669 9.3046 9.3046 9.3954 9.3954 9.7253 9.7253 9.8352 9.8352 9.9067 9.9067 10.0180 10.0180 10.1859 10.1859 10.9271 10.9271 12.1590 12.1590 12.5100 12.5100 13.3557 13.3557 14.7058 14.7058 15.4653 15.4653 16.2923 16.2923 16.3595 16.3595 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 0.2333 ( 2662 PWs) bands (ev): -36.6550 -36.6550 -15.6537 -15.6537 -15.1524 -15.1524 -15.1472 -15.1472 -1.9162 -1.9162 -1.9025 -1.9025 -1.0860 -1.0860 -1.0590 -1.0590 -1.0518 -1.0518 4.8690 4.8690 8.3164 8.3164 9.2535 9.2535 9.2757 9.2757 9.3593 9.3593 9.4079 9.4079 9.5246 9.5246 9.8181 9.8181 9.8739 9.8739 10.0366 10.0366 10.2842 10.2842 11.7401 11.7401 11.8099 11.8099 11.9524 11.9524 11.9579 11.9579 14.7722 14.7722 15.7060 15.7060 15.7596 15.7596 16.1385 16.1385 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 0.4082 ( 2670 PWs) bands (ev): -36.6547 -36.6547 -15.6556 -15.6556 -15.1551 -15.1551 -15.1488 -15.1488 -1.9130 -1.9130 -1.9003 -1.9003 -1.0831 -1.0831 -1.0587 -1.0587 -1.0445 -1.0445 5.6022 5.6022 8.0438 8.0438 9.0660 9.0660 9.3005 9.3005 9.4189 9.4189 9.4546 9.4546 9.5392 9.5392 9.7605 9.7605 9.8489 9.8489 9.9935 9.9935 10.1508 10.1508 10.6038 10.6038 11.3750 11.3750 11.7642 11.7642 12.6731 12.6731 14.8104 14.8104 14.9915 14.9915 15.3493 15.3493 15.8253 15.8253 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 0.9675 0.9675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2668 PWs) bands (ev): -36.6546 -36.6546 -15.6566 -15.6566 -15.1560 -15.1560 -15.1502 -15.1502 -1.9073 -1.9073 -1.9009 -1.9009 -1.0755 -1.0755 -1.0590 -1.0590 -1.0437 -1.0437 6.2909 6.2909 7.8376 7.8376 8.6123 8.6123 9.3133 9.3133 9.3677 9.3677 9.4686 9.4686 9.6241 9.6241 9.7358 9.7358 9.8439 9.8439 9.9207 9.9207 9.9706 9.9706 10.0686 10.0686 10.9421 10.9421 12.0608 12.0608 13.2195 13.2195 14.6968 14.6968 14.8812 14.8812 15.4483 15.4483 15.5121 15.5121 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 0.3299-0.4666 ( 2672 PWs) bands (ev): -36.6547 -36.6547 -15.6561 -15.6561 -15.1553 -15.1553 -15.1496 -15.1496 -1.9059 -1.9059 -1.9020 -1.9020 -1.0713 -1.0713 -1.0615 -1.0615 -1.0459 -1.0459 5.8759 5.8759 8.2570 8.2570 8.5769 8.5769 9.1960 9.1960 9.3027 9.3027 9.5150 9.5150 9.5891 9.5891 9.7161 9.7161 9.7743 9.7743 9.8367 9.8367 9.9366 9.9366 10.4161 10.4161 10.7270 10.7270 12.5263 12.5263 13.9954 13.9954 14.2494 14.2494 15.1203 15.1203 15.2361 15.2361 16.1843 16.1843 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 ( 2676 PWs) bands (ev): -36.6549 -36.6549 -15.6543 -15.6543 -15.1539 -15.1539 -15.1471 -15.1471 -1.9094 -1.9094 -1.9033 -1.9033 -1.0751 -1.0751 -1.0651 -1.0651 -1.0468 -1.0468 5.0878 5.0878 8.3641 8.3641 9.0354 9.0354 9.1239 9.1239 9.3458 9.3458 9.4912 9.4912 9.6556 9.6556 9.7294 9.7294 9.8003 9.8003 9.8927 9.8927 9.9688 9.9688 10.3609 10.3609 11.5438 11.5438 12.9023 12.9023 13.9872 13.9872 14.7796 14.7796 14.9549 14.9549 15.8413 15.8413 16.1029 16.1029 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 ( 2665 PWs) bands (ev): -36.6548 -36.6548 -15.6552 -15.6552 -15.1563 -15.1563 -15.1466 -15.1466 -1.9069 -1.9069 -1.9003 -1.9003 -1.0735 -1.0735 -1.0640 -1.0640 -1.0387 -1.0387 5.5957 5.5957 7.5432 7.5432 9.0651 9.0651 9.1767 9.1767 9.4357 9.4357 9.4998 9.4998 9.6507 9.6507 9.6830 9.6830 9.7355 9.7355 9.8096 9.8096 9.9148 9.9148 10.0181 10.0181 12.4675 12.4675 12.5267 12.5267 14.6246 14.6246 14.7100 14.7100 14.7200 14.7200 15.1949 15.1949 16.6148 16.6150 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 0.4949-0.0000 ( 2687 PWs) bands (ev): -36.6548 -36.6548 -15.6551 -15.6551 -15.1552 -15.1552 -15.1476 -15.1476 -1.9089 -1.9089 -1.9015 -1.9015 -1.0760 -1.0760 -1.0624 -1.0624 -1.0441 -1.0441 5.4197 5.4197 8.0100 8.0100 8.9887 8.9887 9.2107 9.2107 9.3967 9.3967 9.4729 9.4729 9.5818 9.5818 9.7539 9.7539 9.8219 9.8219 9.8782 9.8782 9.9646 9.9646 10.1306 10.1306 12.0981 12.0981 12.2087 12.2087 13.8260 13.8260 14.8080 14.8080 14.8579 14.8579 15.8441 15.8441 16.0187 16.0187 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 0.4949 0.1750 ( 2670 PWs) bands (ev): -36.6547 -36.6547 -15.6556 -15.6556 -15.1551 -15.1551 -15.1488 -15.1488 -1.9130 -1.9130 -1.9003 -1.9003 -1.0831 -1.0831 -1.0587 -1.0587 -1.0445 -1.0445 5.6022 5.6022 8.0438 8.0438 9.0660 9.0660 9.3005 9.3005 9.4189 9.4189 9.4546 9.4546 9.5392 9.5392 9.7605 9.7605 9.8489 9.8489 9.9935 9.9935 10.1508 10.1508 10.6038 10.6038 11.3750 11.3750 11.7642 11.7642 12.6731 12.6731 14.8104 14.8104 14.9915 14.9915 15.3493 15.3493 15.8253 15.8253 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 0.9675 0.9675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2666 PWs) bands (ev): -36.6546 -36.6546 -15.6564 -15.6564 -15.1565 -15.1565 -15.1492 -15.1492 -1.9153 -1.9153 -1.8993 -1.8993 -1.0874 -1.0874 -1.0605 -1.0605 -1.0381 -1.0381 6.0818 6.0818 7.7022 7.7022 9.0851 9.0851 9.3188 9.3188 9.4025 9.4025 9.5430 9.5430 9.5756 9.5756 9.7468 9.7468 9.7655 9.7655 10.0333 10.0333 10.2846 10.2846 10.8032 10.8032 11.4296 11.4296 11.5340 11.5340 11.7872 11.7872 14.7422 14.7422 15.0071 15.0071 15.0264 15.0264 15.1629 15.1629 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 ( 2666 PWs) bands (ev): -36.6545 -36.6545 -15.6569 -15.6569 -15.1566 -15.1566 -15.1501 -15.1501 -1.9125 -1.9125 -1.8996 -1.8996 -1.0837 -1.0837 -1.0603 -1.0603 -1.0385 -1.0385 6.4481 6.4481 7.6225 7.6225 8.8752 8.8752 9.3215 9.3215 9.3688 9.3688 9.5690 9.5690 9.6453 9.6453 9.7307 9.7307 9.8169 9.8169 10.0169 10.0169 10.1390 10.1390 10.5159 10.5159 10.6578 10.6578 11.6450 11.6450 12.4613 12.4613 14.8405 14.8405 14.9099 14.9099 14.9227 14.9227 15.2586 15.2586 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 ( 2668 PWs) bands (ev): -36.6546 -36.6546 -15.6566 -15.6566 -15.1560 -15.1560 -15.1502 -15.1502 -1.9073 -1.9073 -1.9009 -1.9009 -1.0755 -1.0755 -1.0590 -1.0590 -1.0437 -1.0437 6.2909 6.2909 7.8376 7.8376 8.6123 8.6123 9.3133 9.3133 9.3677 9.3677 9.4686 9.4686 9.6241 9.6241 9.7358 9.7358 9.8439 9.8439 9.9207 9.9207 9.9706 9.9706 10.0686 10.0686 10.9421 10.9421 12.0608 12.0608 13.2195 13.2195 14.6968 14.6968 14.8812 14.8812 15.4483 15.4483 15.5121 15.5121 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 0.4949-0.3499 ( 2660 PWs) bands (ev): -36.6547 -36.6547 -15.6559 -15.6559 -15.1564 -15.1564 -15.1480 -15.1480 -1.9059 -1.9059 -1.9002 -1.9002 -1.0718 -1.0718 -1.0625 -1.0625 -1.0405 -1.0405 5.9772 5.9772 7.4451 7.4451 8.9739 8.9739 9.1932 9.1932 9.3883 9.3883 9.5170 9.5170 9.5855 9.5855 9.6976 9.6976 9.7587 9.7587 9.8248 9.8248 9.9148 9.9148 10.0429 10.0429 11.7563 11.7563 12.4347 12.4347 14.2343 14.2343 14.6361 14.6361 14.7915 14.7915 15.8430 15.8430 15.9624 15.9624 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 0.2474-0.1750 ( 2675 PWs) bands (ev): -36.6551 -36.6551 -15.6524 -15.6524 -15.1507 -15.1507 -15.1461 -15.1461 -1.9148 -1.9148 -1.9064 -1.9064 -1.0826 -1.0826 -1.0645 -1.0645 -1.0551 -1.0551 4.5017 4.5017 8.5922 8.5922 9.1209 9.1209 9.1669 9.1669 9.3046 9.3046 9.3954 9.3954 9.7253 9.7253 9.8352 9.8352 9.9067 9.9067 10.0180 10.0180 10.1859 10.1859 10.9271 10.9271 12.1590 12.1590 12.5100 12.5100 13.3557 13.3557 14.7058 14.7058 15.4653 15.4653 16.2923 16.2923 16.3595 16.3595 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 0.2474-0.0000 ( 2663 PWs) bands (ev): -36.6553 -36.6553 -15.6514 -15.6514 -15.1492 -15.1492 -15.1454 -15.1454 -1.9145 -1.9145 -1.9095 -1.9095 -1.0818 -1.0818 -1.0684 -1.0684 -1.0577 -1.0577 4.2711 4.2711 8.7902 8.7902 8.9787 8.9787 9.1845 9.1845 9.2483 9.2483 9.3731 9.3731 9.8199 9.8199 9.8517 9.8517 9.9794 9.9794 10.0636 10.0636 10.0994 10.0994 11.2911 11.2911 11.6766 11.6766 13.2607 13.2607 13.6811 13.6811 14.5824 14.5824 15.6304 15.6304 16.2035 16.2035 16.8660 16.8660 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 0.3499 ( 2664 PWs) bands (ev): -36.6549 -36.6549 -15.6545 -15.6545 -15.1536 -15.1536 -15.1479 -15.1479 -1.9117 -1.9117 -1.9021 -1.9021 -1.0795 -1.0795 -1.0602 -1.0602 -1.0490 -1.0490 5.1533 5.1533 8.3484 8.3484 9.1241 9.1241 9.2018 9.2018 9.3200 9.3200 9.4746 9.4746 9.5707 9.5707 9.7744 9.7744 9.8499 9.8499 9.9348 9.9348 10.0410 10.0410 10.8791 10.8791 10.9965 10.9965 12.4885 12.4885 13.3472 13.3472 14.8239 14.8239 15.0972 15.0972 15.5850 15.5850 16.1491 16.1491 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 ( 2671 PWs) bands (ev): -36.6547 -36.6547 -15.6562 -15.6562 -15.1557 -15.1557 -15.1497 -15.1497 -1.9069 -1.9069 -1.9012 -1.9012 -1.0747 -1.0747 -1.0584 -1.0584 -1.0454 -1.0454 6.0123 6.0123 7.9284 7.9284 8.7213 8.7213 9.2792 9.2792 9.3635 9.3635 9.4987 9.4987 9.5785 9.5785 9.7290 9.7290 9.7779 9.7779 9.8793 9.8793 9.9579 9.9579 10.2065 10.2065 11.1549 11.1549 11.9259 11.9259 13.8901 13.8901 14.4562 14.4562 14.9051 14.9051 15.3748 15.3748 15.8978 15.8978 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 0.4124-0.2333 ( 2687 PWs) bands (ev): -36.6548 -36.6548 -15.6551 -15.6551 -15.1552 -15.1552 -15.1476 -15.1476 -1.9089 -1.9089 -1.9015 -1.9015 -1.0760 -1.0760 -1.0624 -1.0624 -1.0441 -1.0441 5.4197 5.4197 8.0100 8.0100 8.9887 8.9887 9.2107 9.2107 9.3967 9.3967 9.4729 9.4729 9.5818 9.5818 9.7539 9.7539 9.8219 9.8219 9.8782 9.8782 9.9646 9.9646 10.1306 10.1306 12.0981 12.0981 12.2087 12.2087 13.8260 13.8260 14.8080 14.8080 14.8579 14.8579 15.8441 15.8441 16.0187 16.0187 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 0.4124-0.0583 ( 2676 PWs) bands (ev): -36.6549 -36.6549 -15.6543 -15.6543 -15.1539 -15.1539 -15.1471 -15.1471 -1.9094 -1.9094 -1.9033 -1.9033 -1.0751 -1.0751 -1.0651 -1.0651 -1.0468 -1.0468 5.0878 5.0878 8.3641 8.3641 9.0354 9.0354 9.1239 9.1239 9.3458 9.3458 9.4912 9.4912 9.6556 9.6556 9.7294 9.7294 9.8003 9.8003 9.8927 9.8927 9.9688 9.9688 10.3609 10.3609 11.5438 11.5438 12.9023 12.9023 13.9872 13.9872 14.7796 14.7796 14.9549 14.9549 15.8413 15.8413 16.1029 16.1029 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 0.1166 ( 2664 PWs) bands (ev): -36.6549 -36.6549 -15.6545 -15.6545 -15.1536 -15.1536 -15.1479 -15.1479 -1.9117 -1.9117 -1.9021 -1.9021 -1.0795 -1.0795 -1.0602 -1.0602 -1.0490 -1.0490 5.1533 5.1533 8.3484 8.3484 9.1241 9.1241 9.2018 9.2018 9.3200 9.3200 9.4746 9.4746 9.5707 9.5707 9.7744 9.7744 9.8499 9.8499 9.9348 9.9348 10.0410 10.0410 10.8791 10.8791 10.9965 10.9965 12.4885 12.4885 13.3472 13.3472 14.8239 14.8239 15.0972 15.0972 15.5850 15.5850 16.1491 16.1491 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 ( 2670 PWs) bands (ev): -36.6547 -36.6547 -15.6556 -15.6556 -15.1551 -15.1551 -15.1488 -15.1488 -1.9130 -1.9130 -1.9003 -1.9003 -1.0831 -1.0831 -1.0587 -1.0587 -1.0445 -1.0445 5.6022 5.6022 8.0438 8.0438 9.0660 9.0660 9.3005 9.3005 9.4189 9.4189 9.4546 9.4546 9.5392 9.5392 9.7605 9.7605 9.8489 9.8489 9.9935 9.9935 10.1508 10.1508 10.6038 10.6038 11.3750 11.3750 11.7642 11.7642 12.6731 12.6731 14.8104 14.8104 14.9915 14.9915 15.3493 15.3493 15.8253 15.8253 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 0.9675 0.9675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2678 PWs) bands (ev): -36.6546 -36.6546 -15.6567 -15.6567 -15.1559 -15.1559 -15.1504 -15.1504 -1.9106 -1.9106 -1.9003 -1.9003 -1.0810 -1.0810 -1.0581 -1.0581 -1.0426 -1.0426 6.2434 6.2434 7.8596 7.8596 8.7840 8.7840 9.3147 9.3147 9.4051 9.4051 9.5493 9.5493 9.6284 9.6284 9.7370 9.7370 9.8589 9.8589 9.9297 9.9297 10.0186 10.0186 10.6631 10.6631 10.8139 10.8139 11.0662 11.0662 13.1968 13.1968 14.6944 14.6944 14.8711 14.8711 15.0108 15.0108 15.6209 15.6209 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 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 0.4124-0.5832 ( 2673 PWs) bands (ev): -36.6546 -36.6546 -15.6569 -15.6569 -15.1555 -15.1555 -15.1515 -15.1515 -1.9062 -1.9062 -1.9020 -1.9020 -1.0765 -1.0765 -1.0552 -1.0552 -1.0468 -1.0468 6.4696 6.4696 8.0979 8.0979 8.3238 8.3238 9.2866 9.2866 9.4481 9.4481 9.5283 9.5283 9.6369 9.6369 9.7277 9.7277 9.7917 9.7917 9.9584 9.9584 10.0407 10.0407 10.1469 10.1469 10.6885 10.6885 11.2593 11.2593 13.7933 13.7933 14.4077 14.4077 14.9672 14.9672 14.9979 14.9979 15.6203 15.6203 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 0.4124-0.4082 ( 2671 PWs) bands (ev): -36.6547 -36.6547 -15.6562 -15.6562 -15.1557 -15.1557 -15.1497 -15.1497 -1.9069 -1.9069 -1.9012 -1.9012 -1.0747 -1.0747 -1.0584 -1.0584 -1.0454 -1.0454 6.0123 6.0123 7.9284 7.9284 8.7213 8.7213 9.2792 9.2792 9.3635 9.3635 9.4987 9.4987 9.5785 9.5785 9.7290 9.7290 9.7779 9.7779 9.8793 9.8793 9.9579 9.9579 10.2065 10.2065 11.1549 11.1549 11.9259 11.9259 13.8901 13.8901 14.4562 14.4562 14.9051 14.9051 15.3748 15.3748 15.8978 15.8978 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 = 0.1429-0.5774 0.1166 ( 2660 PWs) bands (ev): -36.6547 -36.6547 -15.6559 -15.6559 -15.1564 -15.1564 -15.1480 -15.1480 -1.9059 -1.9059 -1.9002 -1.9002 -1.0718 -1.0718 -1.0625 -1.0625 -1.0405 -1.0405 5.9772 5.9772 7.4451 7.4451 8.9739 8.9739 9.1932 9.1932 9.3883 9.3883 9.5170 9.5170 9.5855 9.5855 9.6976 9.6976 9.7587 9.7587 9.8248 9.8248 9.9148 9.9148 10.0429 10.0429 11.7563 11.7563 12.4347 12.4347 14.2343 14.2343 14.6361 14.6361 14.7915 14.7915 15.8430 15.8430 15.9624 15.9624 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 = 0.1429-0.5774 0.4666 ( 2671 PWs) bands (ev): -36.6547 -36.6547 -15.6562 -15.6562 -15.1557 -15.1557 -15.1497 -15.1497 -1.9069 -1.9069 -1.9012 -1.9012 -1.0747 -1.0747 -1.0584 -1.0584 -1.0454 -1.0454 6.0123 6.0123 7.9284 7.9284 8.7213 8.7213 9.2792 9.2792 9.3635 9.3635 9.4987 9.4987 9.5785 9.5785 9.7290 9.7290 9.7779 9.7779 9.8793 9.8793 9.9579 9.9579 10.2065 10.2065 11.1549 11.1549 11.9259 11.9259 13.8901 13.8901 14.4562 14.4562 14.9051 14.9051 15.3748 15.3748 15.8978 15.8978 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 = 0.1429-0.5774 0.6415 ( 2678 PWs) bands (ev): -36.6546 -36.6546 -15.6567 -15.6567 -15.1559 -15.1559 -15.1504 -15.1504 -1.9106 -1.9106 -1.9003 -1.9003 -1.0810 -1.0810 -1.0581 -1.0581 -1.0426 -1.0426 6.2434 6.2434 7.8596 7.8596 8.7840 8.7840 9.3147 9.3147 9.4051 9.4051 9.5493 9.5493 9.6284 9.6284 9.7370 9.7370 9.8589 9.8589 9.9297 9.9297 10.0186 10.0186 10.6631 10.6631 10.8139 10.8139 11.0662 11.0662 13.1968 13.1968 14.6944 14.6944 14.8711 14.8711 15.0108 15.0108 15.6209 15.6209 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2666 PWs) bands (ev): -36.6545 -36.6545 -15.6569 -15.6569 -15.1566 -15.1566 -15.1501 -15.1501 -1.9125 -1.9125 -1.8996 -1.8996 -1.0837 -1.0837 -1.0603 -1.0603 -1.0385 -1.0385 6.4481 6.4481 7.6225 7.6225 8.8752 8.8752 9.3215 9.3215 9.3688 9.3688 9.5690 9.5690 9.6453 9.6453 9.7307 9.7307 9.8169 9.8169 10.0169 10.0169 10.1390 10.1390 10.5159 10.5159 10.6578 10.6578 11.6450 11.6450 12.4613 12.4613 14.8405 14.8405 14.9099 14.9099 14.9227 14.9227 15.2586 15.2586 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 ( 2668 PWs) bands (ev): -36.6546 -36.6546 -15.6566 -15.6566 -15.1560 -15.1560 -15.1502 -15.1502 -1.9073 -1.9073 -1.9009 -1.9009 -1.0755 -1.0755 -1.0590 -1.0590 -1.0437 -1.0437 6.2909 6.2909 7.8376 7.8376 8.6123 8.6123 9.3133 9.3133 9.3677 9.3677 9.4686 9.4686 9.6241 9.6241 9.7358 9.7358 9.8439 9.8439 9.9207 9.9207 9.9706 9.9706 10.0686 10.0686 10.9421 10.9421 12.0608 12.0608 13.2195 13.2195 14.6968 14.6968 14.8812 14.8812 15.4483 15.4483 15.5121 15.5121 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 0.2333 ( 2671 PWs) bands (ev): -36.6547 -36.6547 -15.6562 -15.6562 -15.1557 -15.1557 -15.1497 -15.1497 -1.9069 -1.9069 -1.9012 -1.9012 -1.0747 -1.0747 -1.0584 -1.0584 -1.0454 -1.0454 6.0123 6.0123 7.9284 7.9284 8.7213 8.7213 9.2792 9.2792 9.3635 9.3635 9.4987 9.4987 9.5785 9.5785 9.7290 9.7290 9.7779 9.7779 9.8793 9.8793 9.9579 9.9579 10.2065 10.2065 11.1549 11.1549 11.9259 11.9259 13.8901 13.8901 14.4562 14.4562 14.9051 14.9051 15.3748 15.3748 15.8978 15.8978 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 0.4082 ( 2672 PWs) bands (ev): -36.6547 -36.6547 -15.6561 -15.6561 -15.1553 -15.1553 -15.1496 -15.1496 -1.9059 -1.9059 -1.9020 -1.9020 -1.0713 -1.0713 -1.0615 -1.0615 -1.0459 -1.0459 5.8759 5.8759 8.2570 8.2570 8.5769 8.5769 9.1960 9.1960 9.3027 9.3027 9.5150 9.5150 9.5891 9.5891 9.7161 9.7161 9.7743 9.7743 9.8367 9.8367 9.9366 9.9366 10.4161 10.4161 10.7270 10.7270 12.5263 12.5263 13.9954 13.9954 14.2494 14.2494 15.1203 15.1203 15.2361 15.2361 16.1843 16.1843 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 ( 2673 PWs) bands (ev): -36.6546 -36.6546 -15.6569 -15.6569 -15.1555 -15.1555 -15.1515 -15.1515 -1.9062 -1.9062 -1.9020 -1.9020 -1.0765 -1.0765 -1.0552 -1.0552 -1.0468 -1.0468 6.4696 6.4696 8.0979 8.0979 8.3238 8.3238 9.2866 9.2866 9.4481 9.4481 9.5283 9.5283 9.6369 9.6369 9.7277 9.7277 9.7917 9.7917 9.9584 9.9584 10.0407 10.0407 10.1469 10.1469 10.6885 10.6885 11.2593 11.2593 13.7933 13.7933 14.4077 14.4077 14.9672 14.9672 14.9979 14.9979 15.6203 15.6203 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 the Fermi energy is 12.7193 ev ! total energy = -483.62515437 Ry Harris-Foulkes estimate = -483.62515438 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.04438258 Ry hartree contribution = 108.64079131 Ry xc contribution = -153.04116006 Ry ewald contribution = -321.18031093 Ry smearing contrib. (-TS) = -0.00009210 Ry convergence has been achieved in 11 iterations Writing output data file ScInCu2.save init_run : 1.90s CPU 2.19s WALL ( 1 calls) electrons : 61.41s CPU 63.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 1.68s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 51.52s CPU 53.48s WALL ( 12 calls) sum_band : 8.81s CPU 8.92s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.04s CPU 1.06s WALL ( 12 calls) mix_rho : 0.04s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 1100 calls) cegterg : 49.84s CPU 50.60s WALL ( 528 calls) Called by sum_band: sum_band:bec : 2.19s CPU 2.22s WALL ( 528 calls) addusdens : 0.72s CPU 0.73s WALL ( 12 calls) Called by *egterg: h_psi : 30.26s CPU 31.05s WALL ( 2536 calls) s_psi : 2.08s CPU 1.94s WALL ( 2536 calls) g_psi : 0.04s CPU 0.05s WALL ( 1964 calls) cdiaghg : 15.04s CPU 15.26s WALL ( 2448 calls) cegterg:over : 1.23s CPU 1.23s WALL ( 1964 calls) cegterg:upda : 1.00s CPU 0.94s WALL ( 1964 calls) cegterg:last : 0.41s CPU 0.37s WALL ( 545 calls) cdiaghg:chol : 0.90s CPU 0.86s WALL ( 2448 calls) cdiaghg:inve : 0.51s CPU 0.55s WALL ( 2448 calls) cdiaghg:para : 0.84s CPU 0.91s WALL ( 4896 calls) Called by h_psi: h_psi:vloc : 26.30s CPU 26.93s WALL ( 2536 calls) h_psi:vnl : 3.92s CPU 4.07s WALL ( 2536 calls) add_vuspsi : 2.20s CPU 2.21s WALL ( 2536 calls) General routines calbec : 2.28s CPU 2.40s WALL ( 3064 calls) fft : 0.12s CPU 0.12s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 28.88s CPU 29.46s WALL ( 388060 calls) interpolate : 0.04s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 11.09s CPU 10.88s WALL ( 388522 calls) PWSCF : 1m 7.53s CPU 1m12.19s WALL This run was terminated on: 17:31:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=