Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:33:23 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 62 29 8 1927 637 101 Max 63 30 9 1932 658 106 Sum 2233 1069 313 69473 23289 3719 bravais-lattice index = 14 lattice parameter (alat) = 8.7323 a.u. unit-cell volume = 470.8399 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 51.0000 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)= 8.732316 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 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 Al 3.00 26.98150 Al( 1.00) Sc 11.00 44.95590 Sc( 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: 69473 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 23289 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 168, 44) NL pseudopotentials 0.17 Mb ( 84, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1928) G-vector shells 0.00 Mb ( 489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 168, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99496, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 51.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 8.1 secs total energy = -273.10066260 Ry Harris-Foulkes estimate = -273.39546928 Ry estimated scf accuracy < 0.38450788 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.8 total cpu time spent up to now is 14.1 secs total energy = -273.21736053 Ry Harris-Foulkes estimate = -273.52941126 Ry estimated scf accuracy < 0.64953660 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 5.2 total cpu time spent up to now is 19.1 secs total energy = -273.32569505 Ry Harris-Foulkes estimate = -273.32739655 Ry estimated scf accuracy < 0.00387473 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 8.3 total cpu time spent up to now is 26.4 secs total energy = -273.33087081 Ry Harris-Foulkes estimate = -273.33203664 Ry estimated scf accuracy < 0.00279879 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-06, avg # of iterations = 2.6 total cpu time spent up to now is 29.9 secs total energy = -273.33111628 Ry Harris-Foulkes estimate = -273.33123533 Ry estimated scf accuracy < 0.00018185 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.05E-07, avg # of iterations = 5.5 total cpu time spent up to now is 35.9 secs total energy = -273.33122617 Ry Harris-Foulkes estimate = -273.33135491 Ry estimated scf accuracy < 0.00031569 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-07, avg # of iterations = 5.8 total cpu time spent up to now is 40.3 secs total energy = -273.33127694 Ry Harris-Foulkes estimate = -273.33127836 Ry estimated scf accuracy < 0.00000557 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 5.2 total cpu time spent up to now is 45.8 secs total energy = -273.33128075 Ry Harris-Foulkes estimate = -273.33128114 Ry estimated scf accuracy < 0.00000104 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.89E-09, avg # of iterations = 5.0 total cpu time spent up to now is 50.0 secs total energy = -273.33128077 Ry Harris-Foulkes estimate = -273.33128103 Ry estimated scf accuracy < 0.00000093 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-09, avg # of iterations = 1.4 total cpu time spent up to now is 52.9 secs total energy = -273.33128080 Ry Harris-Foulkes estimate = -273.33128084 Ry estimated scf accuracy < 0.00000023 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-10, avg # of iterations = 4.2 total cpu time spent up to now is 57.2 secs total energy = -273.33128085 Ry Harris-Foulkes estimate = -273.33128085 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 4.3 total cpu time spent up to now is 61.7 secs total energy = -273.33128086 Ry Harris-Foulkes estimate = -273.33128086 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-11, avg # of iterations = 3.0 total cpu time spent up to now is 65.3 secs total energy = -273.33128085 Ry Harris-Foulkes estimate = -273.33128086 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-11, avg # of iterations = 3.4 total cpu time spent up to now is 69.6 secs total energy = -273.33128086 Ry Harris-Foulkes estimate = -273.33128086 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-11, avg # of iterations = 1.0 total cpu time spent up to now is 72.5 secs total energy = -273.33128086 Ry Harris-Foulkes estimate = -273.33128086 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-11, avg # of iterations = 1.0 total cpu time spent up to now is 75.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -36.2795 -36.2795 -15.2733 -15.2733 -14.7677 -14.7677 -14.7677 -14.7677 3.7654 3.7654 6.9929 6.9929 6.9929 6.9929 7.0417 7.0417 7.0417 7.0417 7.8320 7.8320 9.0301 9.0301 9.0301 9.0301 9.7281 9.7281 10.1700 10.1700 10.1700 10.1700 12.2888 12.2888 13.1418 13.1418 13.1418 13.1418 15.5254 15.5254 15.5254 15.5254 15.6111 15.6111 16.2751 16.2751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2854 PWs) bands (ev): -36.2794 -36.2794 -15.2735 -15.2735 -14.7692 -14.7692 -14.7675 -14.7675 4.0126 4.0126 6.9689 6.9689 6.9783 6.9783 7.1432 7.1432 7.1753 7.1753 7.8643 7.8643 9.0038 9.0038 9.0079 9.0079 9.6807 9.6807 9.8597 9.8597 9.9710 9.9710 11.6154 11.6154 12.8890 12.8890 13.3140 13.3140 15.2582 15.2582 15.2610 15.2610 15.5058 15.5058 16.6454 16.6454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2902 PWs) bands (ev): -36.2790 -36.2790 -15.2745 -15.2745 -14.7730 -14.7730 -14.7674 -14.7674 4.7038 4.7038 7.0005 7.0005 7.0600 7.0600 7.3448 7.3448 7.3912 7.3912 7.9827 7.9827 8.9019 8.9019 8.9368 8.9368 9.1639 9.1639 9.4850 9.4850 9.5555 9.5555 10.0570 10.0570 13.2500 13.2500 13.5260 13.5260 14.9836 14.9836 15.1112 15.1112 15.1223 15.1223 16.3248 16.3248 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 0.0915 0.0915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2890 PWs) bands (ev): -36.2788 -36.2788 -15.2751 -15.2751 -14.7758 -14.7758 -14.7673 -14.7673 5.6163 5.6163 6.9854 6.9854 7.1690 7.1690 7.5660 7.5660 7.5686 7.5686 7.9538 7.9538 8.3518 8.3518 8.8384 8.8384 8.8840 8.8840 9.0726 9.0726 9.2101 9.2101 9.3759 9.3759 13.4084 13.4084 13.4994 13.4994 14.7496 14.7496 15.4188 15.4188 15.4541 15.4541 15.4743 15.4743 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 0.9982 0.9982 0.4142 0.4142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2854 PWs) bands (ev): -36.2794 -36.2794 -15.2735 -15.2735 -14.7692 -14.7692 -14.7675 -14.7675 4.0126 4.0126 6.9689 6.9689 6.9783 6.9783 7.1432 7.1432 7.1753 7.1753 7.8643 7.8643 9.0038 9.0038 9.0079 9.0079 9.6807 9.6807 9.8597 9.8597 9.9710 9.9710 11.6154 11.6154 12.8890 12.8890 13.3140 13.3140 15.2582 15.2582 15.2610 15.2610 15.5058 15.5058 16.6454 16.6454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2878 PWs) bands (ev): -36.2793 -36.2793 -15.2737 -15.2737 -14.7694 -14.7694 -14.7680 -14.7680 4.0929 4.0929 6.8589 6.8589 7.0787 7.0787 7.1246 7.1246 7.2402 7.2402 7.8841 7.8841 8.9837 8.9837 9.0167 9.0167 9.5258 9.5258 9.6896 9.6896 10.1522 10.1522 12.1261 12.1261 12.5491 12.5491 12.8432 12.8432 14.5263 14.5263 15.3758 15.3758 15.9951 15.9951 16.7948 16.7948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2894 PWs) bands (ev): -36.2791 -36.2791 -15.2744 -15.2744 -14.7721 -14.7721 -14.7682 -14.7682 4.6275 4.6275 6.8021 6.8021 7.1599 7.1599 7.2603 7.2603 7.4331 7.4331 8.0048 8.0048 8.8453 8.8453 8.9175 8.9175 9.0769 9.0769 9.5750 9.5750 9.8726 9.8726 10.9282 10.9282 12.5877 12.5877 13.1086 13.1086 14.1338 14.1338 15.2230 15.2230 15.9298 15.9298 16.6179 16.6179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2896 PWs) bands (ev): -36.2788 -36.2788 -15.2751 -15.2751 -14.7749 -14.7749 -14.7682 -14.7682 5.4559 5.4559 6.8540 6.8540 7.2462 7.2462 7.3949 7.3949 7.6337 7.6337 8.1089 8.1089 8.3622 8.3622 8.7897 8.7897 9.0060 9.0060 9.2469 9.2469 9.4078 9.4078 9.7903 9.7903 12.8523 12.8523 12.9650 12.9650 14.4440 14.4440 15.3431 15.3431 15.4598 15.4598 16.0075 16.0075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2891 PWs) bands (ev): -36.2787 -36.2787 -15.2753 -15.2753 -14.7757 -14.7757 -14.7683 -14.7683 5.8768 5.8768 6.9464 6.9464 7.1849 7.1849 7.4531 7.4531 7.7255 7.7255 7.9055 7.9055 8.2758 8.2758 8.7585 8.7585 8.9421 8.9421 9.1054 9.1054 9.2514 9.2514 9.5192 9.5192 12.4807 12.4807 13.3715 13.3715 14.6955 14.6955 15.2942 15.2942 15.3956 15.3956 16.1052 16.1053 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2905 PWs) bands (ev): -36.2789 -36.2789 -15.2749 -15.2749 -14.7741 -14.7741 -14.7682 -14.7682 5.1628 5.1628 6.9269 6.9269 7.2061 7.2061 7.3725 7.3725 7.5709 7.5709 8.0960 8.0960 8.5890 8.5890 8.8148 8.8148 8.9425 8.9425 9.1690 9.1690 9.4244 9.4244 10.2866 10.2866 12.1192 12.1192 13.8639 13.8639 14.7508 14.7508 15.3117 15.3117 15.3322 15.3322 16.0677 16.0677 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 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 ( 2866 PWs) bands (ev): -36.2792 -36.2792 -15.2741 -15.2741 -14.7712 -14.7712 -14.7678 -14.7678 4.4046 4.4046 6.9022 6.9022 7.0823 7.0823 7.2231 7.2231 7.3433 7.3433 7.9477 7.9477 8.9377 8.9377 8.9777 8.9777 9.3797 9.3797 9.5972 9.5972 9.6637 9.6637 11.2844 11.2844 12.0840 12.0840 13.8386 13.8386 14.6780 14.6780 15.2349 15.2349 15.8740 15.8740 16.7034 16.7034 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 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 ( 2902 PWs) bands (ev): -36.2790 -36.2790 -15.2745 -15.2745 -14.7730 -14.7730 -14.7674 -14.7674 4.7038 4.7038 7.0005 7.0005 7.0600 7.0600 7.3448 7.3448 7.3912 7.3912 7.9827 7.9827 8.9019 8.9019 8.9368 8.9368 9.1639 9.1639 9.4850 9.4850 9.5555 9.5555 10.0570 10.0570 13.2500 13.2500 13.5260 13.5260 14.9836 14.9836 15.1112 15.1112 15.1223 15.1223 16.3248 16.3248 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 0.0915 0.0915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2894 PWs) bands (ev): -36.2791 -36.2791 -15.2744 -15.2744 -14.7721 -14.7721 -14.7682 -14.7682 4.6275 4.6275 6.8021 6.8021 7.1599 7.1599 7.2603 7.2603 7.4331 7.4331 8.0048 8.0048 8.8453 8.8453 8.9175 8.9175 9.0769 9.0769 9.5750 9.5750 9.8726 9.8726 10.9282 10.9282 12.5877 12.5877 13.1086 13.1086 14.1338 14.1338 15.2230 15.2230 15.9298 15.9298 16.6179 16.6179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2878 PWs) bands (ev): -36.2789 -36.2789 -15.2748 -15.2748 -14.7730 -14.7730 -14.7689 -14.7689 4.9710 4.9710 6.6012 6.6012 7.2175 7.2175 7.2905 7.2905 7.5740 7.5740 8.1185 8.1185 8.4755 8.4755 8.9220 8.9220 9.0180 9.0180 9.6120 9.6120 10.1302 10.1302 11.8271 11.8271 12.0379 12.0379 12.3907 12.3907 12.7778 12.7778 15.0281 15.0281 16.2099 16.2099 16.4889 16.4889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2893 PWs) bands (ev): -36.2787 -36.2787 -15.2753 -15.2753 -14.7747 -14.7747 -14.7694 -14.7694 5.5921 5.5921 6.5655 6.5655 7.2126 7.2126 7.3253 7.3253 7.7242 7.7242 8.2633 8.2633 8.3018 8.3018 8.8000 8.8000 9.0788 9.0788 9.5102 9.5102 9.8327 9.8327 10.6974 10.6974 11.9485 11.9485 12.2533 12.2533 13.0643 13.0643 15.0052 15.0052 15.7036 15.7036 15.9497 15.9497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2902 PWs) bands (ev): -36.2785 -36.2785 -15.2756 -15.2756 -14.7752 -14.7752 -14.7701 -14.7701 6.0374 6.0374 6.8201 6.8201 7.0552 7.0552 7.4044 7.4044 7.7110 7.7110 8.2076 8.2076 8.3428 8.3428 8.7327 8.7327 9.1987 9.1987 9.3464 9.3464 9.5677 9.5677 9.7607 9.7607 11.3777 11.3777 12.8009 12.8009 13.5607 13.5607 15.3116 15.3116 15.4764 15.4764 15.6353 15.6353 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2910 PWs) bands (ev): -36.2786 -36.2786 -15.2754 -15.2754 -14.7748 -14.7748 -14.7697 -14.7697 5.7626 5.7626 6.9628 6.9628 7.2465 7.2465 7.3940 7.3940 7.7908 7.7908 7.9605 7.9605 8.2828 8.2828 8.7154 8.7154 8.9979 8.9979 9.1335 9.1335 9.3139 9.3139 10.6064 10.6064 10.9815 10.9815 13.4405 13.4405 14.2421 14.2421 14.9993 14.9993 15.4969 15.4969 15.8580 15.8580 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2905 PWs) bands (ev): -36.2789 -36.2789 -15.2749 -15.2749 -14.7741 -14.7741 -14.7682 -14.7682 5.1628 5.1628 6.9269 6.9269 7.2061 7.2061 7.3725 7.3725 7.5709 7.5709 8.0960 8.0960 8.5890 8.5890 8.8148 8.8148 8.9425 8.9425 9.1690 9.1690 9.4244 9.4244 10.2866 10.2866 12.1192 12.1192 13.8639 13.8639 14.7508 14.7508 15.3117 15.3117 15.3322 15.3322 16.0677 16.0677 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 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 ( 2890 PWs) bands (ev): -36.2788 -36.2788 -15.2751 -15.2751 -14.7758 -14.7758 -14.7673 -14.7673 5.6163 5.6163 6.9854 6.9854 7.1690 7.1690 7.5660 7.5660 7.5686 7.5686 7.9538 7.9538 8.3518 8.3518 8.8384 8.8384 8.8840 8.8840 9.0726 9.0726 9.2101 9.2101 9.3759 9.3759 13.4084 13.4084 13.4994 13.4994 14.7496 14.7496 15.4188 15.4188 15.4541 15.4541 15.4743 15.4743 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 0.9982 0.9982 0.4142 0.4142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2896 PWs) bands (ev): -36.2788 -36.2788 -15.2751 -15.2751 -14.7749 -14.7749 -14.7682 -14.7682 5.4559 5.4559 6.8540 6.8540 7.2462 7.2462 7.3949 7.3949 7.6337 7.6337 8.1089 8.1089 8.3622 8.3622 8.7897 8.7897 9.0060 9.0060 9.2469 9.2469 9.4078 9.4078 9.7903 9.7903 12.8523 12.8523 12.9650 12.9650 14.4440 14.4440 15.3431 15.3431 15.4598 15.4598 16.0075 16.0075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2893 PWs) bands (ev): -36.2787 -36.2787 -15.2753 -15.2753 -14.7747 -14.7747 -14.7694 -14.7694 5.5921 5.5921 6.5655 6.5655 7.2126 7.2126 7.3253 7.3253 7.7242 7.7242 8.2633 8.2633 8.3018 8.3018 8.8000 8.8000 9.0788 9.0788 9.5102 9.5102 9.8327 9.8327 10.6974 10.6974 11.9485 11.9485 12.2533 12.2533 13.0643 13.0643 15.0052 15.0052 15.7036 15.7036 15.9497 15.9497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2894 PWs) bands (ev): -36.2785 -36.2785 -15.2756 -15.2756 -14.7758 -14.7758 -14.7696 -14.7696 5.9051 5.9051 6.4011 6.4011 7.0887 7.0887 7.3338 7.3338 7.9470 7.9470 8.3116 8.3116 8.3337 8.3337 8.8718 8.8718 8.9088 8.9088 9.6044 9.6044 10.1613 10.1613 11.1716 11.1716 11.5451 11.5451 11.8904 11.8904 12.1266 12.1266 14.7337 14.7337 15.5557 15.5558 15.6441 15.6441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2900 PWs) bands (ev): -36.2785 -36.2785 -15.2757 -15.2757 -14.7757 -14.7757 -14.7701 -14.7701 6.0882 6.0882 6.5177 6.5177 7.0150 7.0150 7.3733 7.3733 7.8613 7.8613 8.3537 8.3537 8.3914 8.3914 8.7457 8.7457 9.2469 9.2469 9.5520 9.5520 9.8614 9.8614 10.5845 10.5845 10.9129 10.9129 12.1293 12.1293 12.7858 12.7858 14.9058 14.9058 15.4036 15.4036 15.5049 15.5049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2902 PWs) bands (ev): -36.2785 -36.2785 -15.2756 -15.2756 -14.7752 -14.7752 -14.7701 -14.7701 6.0374 6.0374 6.8201 6.8201 7.0552 7.0552 7.4044 7.4044 7.7110 7.7110 8.2076 8.2076 8.3428 8.3428 8.7327 8.7327 9.1987 9.1987 9.3464 9.3464 9.5677 9.5677 9.7607 9.7607 11.3777 11.3777 12.8009 12.8009 13.5607 13.5607 15.3116 15.3116 15.4764 15.4764 15.6353 15.6353 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2891 PWs) bands (ev): -36.2787 -36.2787 -15.2753 -15.2753 -14.7757 -14.7757 -14.7683 -14.7683 5.8768 5.8768 6.9464 6.9464 7.1849 7.1849 7.4531 7.4531 7.7255 7.7255 7.9055 7.9055 8.2758 8.2758 8.7585 8.7585 8.9421 8.9421 9.1054 9.1054 9.2514 9.2514 9.5192 9.5192 12.4807 12.4807 13.3715 13.3715 14.6955 14.6955 15.2942 15.2942 15.3956 15.3956 16.1052 16.1052 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2894 PWs) bands (ev): -36.2791 -36.2791 -15.2744 -15.2744 -14.7721 -14.7721 -14.7682 -14.7682 4.6275 4.6275 6.8021 6.8021 7.1599 7.1599 7.2603 7.2603 7.4331 7.4331 8.0048 8.0048 8.8453 8.8453 8.9175 8.9175 9.0769 9.0769 9.5750 9.5750 9.8726 9.8726 10.9282 10.9282 12.5877 12.5877 13.1086 13.1086 14.1338 14.1338 15.2230 15.2230 15.9298 15.9298 16.6179 16.6179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2866 PWs) bands (ev): -36.2792 -36.2792 -15.2741 -15.2741 -14.7712 -14.7712 -14.7678 -14.7678 4.4046 4.4046 6.9022 6.9022 7.0823 7.0823 7.2231 7.2231 7.3433 7.3433 7.9477 7.9477 8.9377 8.9377 8.9777 8.9777 9.3797 9.3797 9.5972 9.5972 9.6637 9.6637 11.2844 11.2844 12.0840 12.0840 13.8386 13.8386 14.6780 14.6780 15.2349 15.2349 15.8740 15.8740 16.7034 16.7034 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 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 ( 2895 PWs) bands (ev): -36.2788 -36.2788 -15.2750 -15.2750 -14.7738 -14.7738 -14.7689 -14.7689 5.2185 5.2185 6.7464 6.7464 7.2608 7.2608 7.3237 7.3237 7.6141 7.6141 8.1654 8.1654 8.4145 8.4145 8.8271 8.8271 9.0332 9.0332 9.3987 9.3987 9.5606 9.5606 11.0110 11.0110 11.4787 11.4787 13.2402 13.2402 13.9233 13.9233 15.1948 15.1948 15.6425 15.6425 16.3128 16.3128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2904 PWs) bands (ev): -36.2786 -36.2786 -15.2755 -15.2755 -14.7750 -14.7750 -14.7697 -14.7697 5.8773 5.8773 6.8505 6.8505 7.1791 7.1791 7.3753 7.3753 7.7553 7.7553 8.0585 8.0585 8.3463 8.3463 8.7445 8.7445 9.0560 9.0560 9.2002 9.2002 9.3950 9.3950 10.0766 10.0766 11.6846 11.6846 12.6038 12.6038 14.4544 14.4544 14.9562 14.9562 15.3874 15.3874 15.8917 15.8918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2896 PWs) bands (ev): -36.2788 -36.2788 -15.2751 -15.2751 -14.7749 -14.7749 -14.7682 -14.7682 5.4559 5.4559 6.8540 6.8540 7.2462 7.2462 7.3949 7.3949 7.6337 7.6337 8.1089 8.1089 8.3622 8.3622 8.7897 8.7897 9.0060 9.0060 9.2469 9.2469 9.4078 9.4078 9.7903 9.7903 12.8523 12.8523 12.9650 12.9650 14.4440 14.4440 15.3431 15.3431 15.4598 15.4598 16.0075 16.0075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2905 PWs) bands (ev): -36.2789 -36.2789 -15.2749 -15.2749 -14.7741 -14.7741 -14.7682 -14.7682 5.1628 5.1628 6.9269 6.9269 7.2061 7.2061 7.3725 7.3725 7.5709 7.5709 8.0960 8.0960 8.5890 8.5890 8.8148 8.8148 8.9425 8.9425 9.1690 9.1690 9.4244 9.4244 10.2866 10.2866 12.1192 12.1192 13.8639 13.8639 14.7508 14.7508 15.3117 15.3117 15.3322 15.3322 16.0677 16.0677 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 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 ( 2895 PWs) bands (ev): -36.2788 -36.2788 -15.2750 -15.2750 -14.7738 -14.7738 -14.7689 -14.7689 5.2185 5.2185 6.7464 6.7464 7.2608 7.2608 7.3237 7.3237 7.6141 7.6141 8.1654 8.1654 8.4145 8.4145 8.8271 8.8271 9.0332 9.0332 9.3987 9.3987 9.5606 9.5606 11.0110 11.0110 11.4787 11.4787 13.2402 13.2402 13.9233 13.9233 15.1948 15.1948 15.6425 15.6425 16.3128 16.3128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2893 PWs) bands (ev): -36.2787 -36.2787 -15.2753 -15.2753 -14.7747 -14.7747 -14.7694 -14.7694 5.5921 5.5921 6.5655 6.5655 7.2126 7.2126 7.3253 7.3253 7.7242 7.7242 8.2633 8.2633 8.3018 8.3018 8.8000 8.8000 9.0788 9.0788 9.5102 9.5102 9.8327 9.8327 10.6974 10.6974 11.9485 11.9485 12.2533 12.2533 13.0643 13.0643 15.0052 15.0052 15.7036 15.7036 15.9497 15.9497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2913 PWs) bands (ev): -36.2785 -36.2785 -15.2757 -15.2757 -14.7752 -14.7752 -14.7704 -14.7704 6.0142 6.0142 6.6079 6.6079 7.0648 7.0648 7.3718 7.3718 7.7665 7.7665 8.2197 8.2197 8.4776 8.4776 8.7595 8.7595 9.2899 9.2899 9.4445 9.4445 9.5400 9.5400 10.9253 10.9253 11.0993 11.0993 11.4863 11.4863 13.6108 13.6108 15.0311 15.0311 15.2439 15.2439 15.6878 15.6878 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2896 PWs) bands (ev): -36.2785 -36.2785 -15.2757 -15.2757 -14.7748 -14.7748 -14.7710 -14.7710 6.1319 6.1319 6.8275 6.8275 6.9955 6.9955 7.3673 7.3673 7.8066 7.8066 8.0588 8.0588 8.5405 8.5405 8.7372 8.7372 9.1593 9.1593 9.2675 9.2675 9.8991 9.8991 10.1468 10.1468 10.9152 10.9152 11.7599 11.7599 14.2170 14.2170 14.9042 14.9042 15.3407 15.3407 15.6732 15.6733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2904 PWs) bands (ev): -36.2786 -36.2786 -15.2755 -15.2755 -14.7750 -14.7750 -14.7697 -14.7697 5.8773 5.8773 6.8505 6.8505 7.1791 7.1791 7.3753 7.3753 7.7553 7.7553 8.0585 8.0585 8.3463 8.3463 8.7445 8.7445 9.0560 9.0560 9.2002 9.2002 9.3950 9.3950 10.0766 10.0766 11.6846 11.6846 12.6038 12.6038 14.4544 14.4544 14.9562 14.9562 15.3874 15.3874 15.8917 15.8918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2891 PWs) bands (ev): -36.2787 -36.2787 -15.2753 -15.2753 -14.7757 -14.7757 -14.7683 -14.7683 5.8768 5.8768 6.9464 6.9464 7.1849 7.1849 7.4531 7.4531 7.7255 7.7255 7.9055 7.9055 8.2758 8.2758 8.7585 8.7585 8.9421 8.9421 9.1054 9.1054 9.2514 9.2514 9.5192 9.5192 12.4807 12.4807 13.3715 13.3715 14.6955 14.6955 15.2942 15.2942 15.3956 15.3956 16.1052 16.1053 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2904 PWs) bands (ev): -36.2786 -36.2786 -15.2755 -15.2755 -14.7750 -14.7750 -14.7697 -14.7697 5.8773 5.8773 6.8505 6.8505 7.1791 7.1791 7.3753 7.3753 7.7553 7.7553 8.0585 8.0585 8.3463 8.3463 8.7445 8.7445 9.0560 9.0560 9.2002 9.2002 9.3950 9.3950 10.0766 10.0766 11.6846 11.6846 12.6038 12.6038 14.4544 14.4544 14.9562 14.9562 15.3874 15.3874 15.8917 15.8917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2913 PWs) bands (ev): -36.2785 -36.2785 -15.2757 -15.2757 -14.7752 -14.7752 -14.7704 -14.7704 6.0142 6.0142 6.6079 6.6079 7.0648 7.0648 7.3718 7.3718 7.7665 7.7665 8.2197 8.2197 8.4776 8.4776 8.7595 8.7595 9.2899 9.2899 9.4445 9.4445 9.5400 9.5400 10.9253 10.9253 11.0993 11.0993 11.4863 11.4863 13.6108 13.6108 15.0311 15.0311 15.2439 15.2439 15.6878 15.6878 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2900 PWs) bands (ev): -36.2785 -36.2785 -15.2757 -15.2757 -14.7757 -14.7757 -14.7701 -14.7701 6.0882 6.0882 6.5177 6.5177 7.0150 7.0150 7.3733 7.3733 7.8613 7.8613 8.3537 8.3537 8.3914 8.3914 8.7457 8.7457 9.2469 9.2469 9.5520 9.5520 9.8614 9.8614 10.5845 10.5845 10.9129 10.9129 12.1293 12.1293 12.7858 12.7858 14.9058 14.9058 15.4036 15.4036 15.5049 15.5049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2902 PWs) bands (ev): -36.2785 -36.2785 -15.2756 -15.2756 -14.7752 -14.7752 -14.7701 -14.7701 6.0374 6.0374 6.8201 6.8201 7.0552 7.0552 7.4044 7.4044 7.7110 7.7110 8.2076 8.2076 8.3428 8.3428 8.7327 8.7327 9.1987 9.1987 9.3464 9.3464 9.5677 9.5677 9.7607 9.7607 11.3777 11.3777 12.8009 12.8009 13.5607 13.5607 15.3116 15.3116 15.4764 15.4764 15.6353 15.6353 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2904 PWs) bands (ev): -36.2786 -36.2786 -15.2755 -15.2755 -14.7750 -14.7750 -14.7697 -14.7697 5.8773 5.8773 6.8505 6.8505 7.1791 7.1791 7.3753 7.3753 7.7553 7.7553 8.0585 8.0585 8.3463 8.3463 8.7445 8.7445 9.0560 9.0560 9.2002 9.2002 9.3950 9.3950 10.0766 10.0766 11.6846 11.6846 12.6038 12.6038 14.4544 14.4544 14.9562 14.9562 15.3874 15.3874 15.8917 15.8918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2910 PWs) bands (ev): -36.2786 -36.2786 -15.2754 -15.2754 -14.7748 -14.7748 -14.7697 -14.7697 5.7626 5.7626 6.9628 6.9628 7.2465 7.2465 7.3940 7.3940 7.7908 7.7908 7.9605 7.9605 8.2828 8.2828 8.7154 8.7154 8.9979 8.9979 9.1335 9.1335 9.3139 9.3139 10.6064 10.6064 10.9815 10.9815 13.4405 13.4405 14.2421 14.2421 14.9993 14.9993 15.4969 15.4969 15.8580 15.8580 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 0.9817 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2896 PWs) bands (ev): -36.2785 -36.2785 -15.2757 -15.2757 -14.7748 -14.7748 -14.7710 -14.7710 6.1319 6.1319 6.8275 6.8275 6.9955 6.9955 7.3673 7.3673 7.8066 7.8066 8.0588 8.0588 8.5405 8.5405 8.7372 8.7372 9.1593 9.1593 9.2675 9.2675 9.8991 9.8991 10.1468 10.1468 10.9152 10.9152 11.7599 11.7599 14.2170 14.2170 14.9042 14.9042 15.3407 15.3407 15.6732 15.6732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.4947 ev ! total energy = -273.33128085 Ry Harris-Foulkes estimate = -273.33128086 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.01594445 Ry hartree contribution = 42.69176493 Ry xc contribution = -83.71712270 Ry ewald contribution = -205.28991895 Ry smearing contrib. (-TS) = -0.00005968 Ry convergence has been achieved in 16 iterations Writing output data file ScAlAu2.save init_run : 1.62s CPU 1.72s WALL ( 1 calls) electrons : 69.28s CPU 70.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.35s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 57.48s CPU 58.57s WALL ( 16 calls) sum_band : 10.18s CPU 10.32s WALL ( 16 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.08s WALL ( 17 calls) newd : 1.50s CPU 1.54s WALL ( 17 calls) mix_rho : 0.05s CPU 0.05s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 1452 calls) cegterg : 55.15s CPU 55.96s WALL ( 704 calls) Called by sum_band: sum_band:bec : 2.89s CPU 2.89s WALL ( 704 calls) addusdens : 1.13s CPU 1.14s WALL ( 16 calls) Called by *egterg: h_psi : 34.28s CPU 34.99s WALL ( 3521 calls) s_psi : 2.08s CPU 2.19s WALL ( 3521 calls) g_psi : 0.05s CPU 0.06s WALL ( 2773 calls) cdiaghg : 15.60s CPU 15.76s WALL ( 3477 calls) cegterg:over : 1.38s CPU 1.32s WALL ( 2773 calls) cegterg:upda : 1.06s CPU 1.05s WALL ( 2773 calls) cegterg:last : 0.50s CPU 0.51s WALL ( 802 calls) cdiaghg:chol : 0.88s CPU 0.91s WALL ( 3477 calls) cdiaghg:inve : 0.40s CPU 0.46s WALL ( 3477 calls) cdiaghg:para : 0.90s CPU 0.93s WALL ( 6954 calls) Called by h_psi: h_psi:vloc : 29.73s CPU 30.29s WALL ( 3521 calls) h_psi:vnl : 4.49s CPU 4.63s WALL ( 3521 calls) add_vuspsi : 2.30s CPU 2.48s WALL ( 3521 calls) General routines calbec : 2.76s CPU 2.74s WALL ( 4225 calls) fft : 0.18s CPU 0.17s WALL ( 511 calls) ffts : 0.02s CPU 0.02s WALL ( 132 calls) fftw : 32.20s CPU 32.78s WALL ( 427436 calls) interpolate : 0.08s CPU 0.07s WALL ( 132 calls) Parallel routines fft_scatter : 12.06s CPU 12.29s WALL ( 428079 calls) PWSCF : 1m14.91s CPU 1m18.40s WALL This run was terminated on: 18:34:41 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=