Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:23: 2 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 21 5 5497 1462 211 Max 52 22 6 5509 1482 232 Sum 1843 769 211 198059 53071 8113 bravais-lattice index = 14 lattice parameter (alat) = 7.9556 a.u. unit-cell volume = 1345.1048 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 44.0000 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)= 7.955557 celldm(2)= 1.000000 celldm(3)= 3.084705 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 3.084705 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.324180 ) 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 In 13.00 114.81800 In( 1.00) Ga 13.00 69.72300 Ga( 1.00) Au 11.00 196.96660 Au( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5423525 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5423525 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5423525 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5423525 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5423525 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5423525 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5423525 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5423525 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5423525 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5423525 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5423525 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5423525 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1080600), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1080600), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1080600), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1080600), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1080600), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1080600), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1080600), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1080600), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 198059 G-vectors FFT dimensions: ( 54, 54, 162) Smooth grid: 53071 G-vectors FFT dimensions: ( 36, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 406, 146) NL pseudopotentials 1.05 Mb ( 203, 340) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 5506) G-vector shells 0.02 Mb ( 2668) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.62 Mb ( 406, 584) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 1.51 Mb ( 340, 2, 146) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 121.98286, renormalised to 122.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 59.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.50E-04, avg # of iterations = 3.7 total cpu time spent up to now is 24.0 secs total energy = -1304.54602971 Ry Harris-Foulkes estimate = -1305.12503978 Ry estimated scf accuracy < 0.80614655 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 4.4 total cpu time spent up to now is 35.9 secs total energy = -1304.65499315 Ry Harris-Foulkes estimate = -1305.30146146 Ry estimated scf accuracy < 1.34936432 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 3.1 total cpu time spent up to now is 45.2 secs total energy = -1304.90304447 Ry Harris-Foulkes estimate = -1304.94113182 Ry estimated scf accuracy < 0.07770169 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-05, avg # of iterations = 3.9 total cpu time spent up to now is 56.1 secs total energy = -1304.93176445 Ry Harris-Foulkes estimate = -1304.93683619 Ry estimated scf accuracy < 0.01298401 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.6 total cpu time spent up to now is 65.9 secs total energy = -1304.93404288 Ry Harris-Foulkes estimate = -1304.93445452 Ry estimated scf accuracy < 0.00083590 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 3.6 total cpu time spent up to now is 76.5 secs total energy = -1304.93421218 Ry Harris-Foulkes estimate = -1304.93423842 Ry estimated scf accuracy < 0.00004662 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 4.1 total cpu time spent up to now is 88.0 secs total energy = -1304.93423684 Ry Harris-Foulkes estimate = -1304.93424156 Ry estimated scf accuracy < 0.00001261 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.7 total cpu time spent up to now is 94.9 secs total energy = -1304.93423708 Ry Harris-Foulkes estimate = -1304.93423814 Ry estimated scf accuracy < 0.00000207 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 4.0 total cpu time spent up to now is 105.6 secs total energy = -1304.93423789 Ry Harris-Foulkes estimate = -1304.93423795 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.4 total cpu time spent up to now is 113.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6705 PWs) bands (ev): -3.3321 -3.3321 -3.3235 -3.3235 -3.3211 -3.3211 -3.3147 -3.3147 -3.3076 -3.3076 -3.3068 -3.3068 -3.3039 -3.3039 -3.3021 -3.3021 -3.2650 -3.2650 -3.2604 -3.2604 -3.2556 -3.2556 -3.2517 -3.2517 -2.9127 -2.9127 -2.9127 -2.9127 -2.8726 -2.8726 -2.8682 -2.8682 -2.8666 -2.8666 -2.8579 -2.8579 -2.7916 -2.7916 -2.7877 -2.7877 -2.7867 -2.7867 -2.7809 -2.7809 -2.7791 -2.7791 -2.7757 -2.7757 -2.4296 -2.4296 -2.4289 -2.4289 -2.4233 -2.4233 -2.4178 -2.4178 -2.4092 -2.4092 -2.4079 -2.4079 1.3440 1.3440 2.1613 2.1613 2.5337 2.5337 4.3226 4.3226 4.9985 4.9985 5.3451 5.3451 5.4465 5.4465 5.4727 5.4727 5.5457 5.5457 5.7663 5.7663 5.8261 5.8261 5.8752 5.8752 6.0573 6.0573 6.4467 6.4467 6.8412 6.8412 6.8593 6.8593 7.0781 7.0781 7.0900 7.0900 7.1604 7.1604 7.1721 7.1721 7.3284 7.3284 7.4972 7.4972 7.6068 7.6068 7.8294 7.8294 8.5113 8.5113 10.2876 10.2876 12.4637 12.4637 13.1258 13.1258 13.3035 13.3035 13.7066 13.7066 14.0957 14.0957 14.1407 14.1407 14.5629 14.5629 14.7472 14.7472 15.2004 15.2004 15.8025 15.8025 16.5648 16.5648 16.7999 16.7999 16.8179 16.8179 16.8294 16.8294 16.8325 16.8325 16.9439 16.9439 16.9706 16.9706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1081 ( 6676 PWs) bands (ev): -3.3303 -3.3303 -3.3261 -3.3261 -3.3197 -3.3197 -3.3165 -3.3165 -3.3066 -3.3066 -3.3051 -3.3051 -3.3048 -3.3048 -3.3029 -3.3029 -3.2638 -3.2638 -3.2615 -3.2615 -3.2545 -3.2545 -3.2526 -3.2526 -2.9126 -2.9126 -2.9126 -2.9126 -2.8715 -2.8715 -2.8693 -2.8693 -2.8647 -2.8647 -2.8604 -2.8604 -2.7882 -2.7882 -2.7881 -2.7881 -2.7878 -2.7878 -2.7819 -2.7819 -2.7786 -2.7786 -2.7762 -2.7762 -2.4294 -2.4294 -2.4290 -2.4290 -2.4219 -2.4219 -2.4192 -2.4192 -2.4088 -2.4088 -2.4082 -2.4082 1.4556 1.4556 1.7798 1.7798 3.0764 3.0764 3.8301 3.8301 5.2554 5.2554 5.3876 5.3876 5.4683 5.4683 5.4854 5.4854 5.5172 5.5172 5.6749 5.6749 5.7842 5.7842 5.8134 5.8134 6.1913 6.1913 6.3661 6.3661 6.8774 6.8774 6.9540 6.9540 6.9988 6.9988 7.0970 7.0970 7.0980 7.0980 7.1439 7.1439 7.3853 7.3853 7.4618 7.4618 7.6671 7.6671 7.7772 7.7772 8.9098 8.9098 9.7662 9.7662 12.6831 12.6831 13.0870 13.0870 13.2688 13.2688 13.6982 13.6982 13.8652 13.8652 14.2645 14.2645 14.6260 14.6260 15.1864 15.1864 15.3620 15.3620 16.0983 16.0983 16.1510 16.1510 16.4524 16.4524 16.5699 16.5699 16.6261 16.6261 16.8431 16.8431 16.9682 16.9683 16.9775 16.9775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 6673 PWs) bands (ev): -3.3285 -3.3285 -3.3264 -3.3264 -3.3162 -3.3162 -3.3097 -3.3097 -3.3070 -3.3070 -3.3029 -3.3029 -3.3024 -3.3024 -3.3006 -3.3006 -3.2640 -3.2640 -3.2615 -3.2615 -3.2541 -3.2541 -3.2531 -3.2531 -2.9089 -2.9089 -2.9087 -2.9087 -2.8700 -2.8700 -2.8672 -2.8672 -2.8639 -2.8639 -2.8585 -2.8585 -2.7969 -2.7969 -2.7950 -2.7950 -2.7900 -2.7900 -2.7871 -2.7871 -2.7766 -2.7766 -2.7746 -2.7746 -2.4277 -2.4277 -2.4266 -2.4266 -2.4209 -2.4209 -2.4198 -2.4198 -2.4041 -2.4041 -2.4031 -2.4031 1.5867 1.5867 2.3856 2.3856 2.7930 2.7930 4.5455 4.5455 4.9384 4.9384 5.1503 5.1503 5.4548 5.4548 5.5018 5.5018 5.5264 5.5264 5.7325 5.7325 5.7619 5.7619 5.8761 5.8761 6.3824 6.3824 6.5035 6.5035 6.7774 6.7774 6.8514 6.8514 6.9821 6.9821 7.0738 7.0738 7.1709 7.1709 7.2721 7.2721 7.3240 7.3240 7.5054 7.5054 7.5863 7.5863 7.8239 7.8239 8.4628 8.4628 10.6196 10.6196 11.2780 11.2780 11.9341 11.9341 12.5536 12.5536 12.7600 12.7600 13.1456 13.1456 13.7559 13.7559 14.1177 14.1177 14.4374 14.4374 14.6909 14.6909 15.1091 15.1091 15.4200 15.4200 16.1592 16.1592 16.4215 16.4215 16.7293 16.7293 16.9743 16.9743 17.0859 17.0859 17.5784 17.5784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1081 ( 6654 PWs) bands (ev): -3.3282 -3.3282 -3.3271 -3.3271 -3.3140 -3.3140 -3.3105 -3.3105 -3.3066 -3.3066 -3.3050 -3.3050 -3.3015 -3.3015 -3.3009 -3.3009 -3.2632 -3.2632 -3.2617 -3.2617 -3.2540 -3.2540 -3.2533 -3.2533 -2.9089 -2.9089 -2.9088 -2.9088 -2.8695 -2.8695 -2.8680 -2.8680 -2.8623 -2.8623 -2.8596 -2.8596 -2.7964 -2.7964 -2.7956 -2.7956 -2.7894 -2.7894 -2.7878 -2.7878 -2.7759 -2.7759 -2.7748 -2.7748 -2.4273 -2.4273 -2.4267 -2.4267 -2.4207 -2.4207 -2.4202 -2.4202 -2.4039 -2.4039 -2.4033 -2.4033 1.6977 1.6977 2.0190 2.0190 3.3139 3.3139 4.0437 4.0437 5.1829 5.1829 5.2023 5.2023 5.4140 5.4140 5.4542 5.4542 5.5865 5.5865 5.6988 5.6988 5.7684 5.7684 5.8226 5.8226 6.3889 6.3889 6.4555 6.4555 6.8376 6.8376 6.8987 6.8987 6.9604 6.9604 7.0402 7.0402 7.1474 7.1474 7.1960 7.1960 7.3900 7.3900 7.4656 7.4656 7.6451 7.6451 7.7627 7.7627 8.9598 8.9598 9.9701 9.9701 11.4114 11.4114 11.7426 11.7426 12.7167 12.7167 13.0901 13.0901 13.1548 13.1548 13.4870 13.4870 14.0889 14.0889 14.4449 14.4449 15.0198 15.0198 15.1524 15.1524 15.6016 15.6016 15.8759 15.8759 16.1618 16.1618 16.8021 16.8021 17.3023 17.3024 17.3404 17.3404 17.4013 17.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9735 0.9735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 6620 PWs) bands (ev): -3.3269 -3.3269 -3.3199 -3.3199 -3.3101 -3.3101 -3.3089 -3.3089 -3.3020 -3.3020 -3.2995 -3.2995 -3.2978 -3.2978 -3.2959 -3.2959 -3.2596 -3.2596 -3.2572 -3.2572 -3.2560 -3.2560 -3.2521 -3.2521 -2.8976 -2.8976 -2.8970 -2.8970 -2.8658 -2.8658 -2.8635 -2.8635 -2.8603 -2.8603 -2.8572 -2.8572 -2.8091 -2.8091 -2.8078 -2.8078 -2.8049 -2.8049 -2.8036 -2.8036 -2.7734 -2.7734 -2.7703 -2.7703 -2.4332 -2.4332 -2.4329 -2.4329 -2.4114 -2.4114 -2.4094 -2.4094 -2.3889 -2.3889 -2.3883 -2.3883 2.2739 2.2739 2.9966 2.9966 3.5125 3.5125 4.7349 4.7349 4.8732 4.8732 4.9777 4.9777 5.4454 5.4454 5.4879 5.4879 5.5676 5.5676 5.6787 5.6787 5.7704 5.7704 6.0693 6.0693 6.5717 6.5717 6.6373 6.6373 6.7012 6.7012 6.8405 6.8405 6.8802 6.8802 7.0824 7.0824 7.2194 7.2194 7.3052 7.3052 7.5008 7.5008 7.5959 7.5959 7.6897 7.6897 7.8719 7.8719 8.3236 8.3236 9.1170 9.1170 10.0378 10.0378 10.2398 10.2398 11.5159 11.5159 11.6977 11.6977 12.1767 12.1767 12.7396 12.7396 13.0051 13.0051 13.1928 13.1928 13.2965 13.2965 14.7380 14.7380 14.8360 14.8360 15.6048 15.6048 15.9932 15.9932 16.2580 16.2580 16.5259 16.5259 17.0357 17.0357 17.6931 17.6932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1081 ( 6636 PWs) bands (ev): -3.3253 -3.3253 -3.3218 -3.3218 -3.3098 -3.3098 -3.3092 -3.3092 -3.3012 -3.3012 -3.2996 -3.2996 -3.2978 -3.2978 -3.2965 -3.2965 -3.2588 -3.2588 -3.2570 -3.2570 -3.2557 -3.2557 -3.2533 -3.2533 -2.8975 -2.8975 -2.8972 -2.8972 -2.8654 -2.8654 -2.8642 -2.8642 -2.8594 -2.8594 -2.8579 -2.8579 -2.8088 -2.8088 -2.8081 -2.8081 -2.8046 -2.8046 -2.8040 -2.8040 -2.7726 -2.7726 -2.7711 -2.7711 -2.4331 -2.4331 -2.4329 -2.4329 -2.4109 -2.4109 -2.4099 -2.4099 -2.3888 -2.3888 -2.3885 -2.3885 2.3812 2.3812 2.6853 2.6853 3.9337 3.9337 4.4783 4.4783 4.9008 4.9008 4.9773 4.9773 5.4596 5.4596 5.4918 5.4918 5.6027 5.6027 5.6854 5.6854 5.7970 5.7970 5.9497 5.9497 6.5890 6.5890 6.6418 6.6418 6.6964 6.6964 6.7916 6.7916 6.9319 6.9319 7.0376 7.0376 7.2376 7.2376 7.3089 7.3089 7.4572 7.4572 7.5000 7.5000 7.6300 7.6300 7.7349 7.7349 8.9694 8.9694 9.3840 9.3840 9.6516 9.6516 10.6204 10.6204 10.8674 10.8674 11.5594 11.5594 11.7814 11.7814 12.3220 12.3220 13.3418 13.3418 13.9624 13.9624 14.1318 14.1318 14.3094 14.3094 15.0133 15.0133 15.1218 15.1218 15.6989 15.6989 16.2730 16.2730 16.8841 16.8841 17.0890 17.0890 17.7123 17.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6806 0.6806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6616 PWs) bands (ev): -3.3219 -3.3219 -3.3173 -3.3173 -3.3125 -3.3125 -3.3090 -3.3090 -3.2993 -3.2993 -3.2968 -3.2968 -3.2951 -3.2951 -3.2904 -3.2904 -3.2597 -3.2597 -3.2579 -3.2579 -3.2482 -3.2482 -3.2455 -3.2455 -2.8818 -2.8818 -2.8801 -2.8801 -2.8673 -2.8673 -2.8664 -2.8664 -2.8550 -2.8550 -2.8521 -2.8521 -2.8246 -2.8246 -2.8235 -2.8235 -2.8161 -2.8161 -2.8158 -2.8158 -2.7721 -2.7721 -2.7679 -2.7679 -2.4377 -2.4377 -2.4363 -2.4363 -2.4036 -2.4036 -2.4019 -2.4019 -2.3745 -2.3745 -2.3739 -2.3739 3.1357 3.1357 3.7283 3.7283 4.3100 4.3100 4.5561 4.5561 4.8549 4.8549 5.0280 5.0280 5.2859 5.2859 5.5042 5.5042 5.5957 5.5957 5.6592 5.6592 5.8853 5.8853 6.2458 6.2458 6.5074 6.5074 6.5514 6.5514 6.7471 6.7471 6.7777 6.7777 6.9531 6.9531 7.0187 7.0187 7.2657 7.2657 7.4102 7.4102 7.6398 7.6398 7.6635 7.6635 7.7798 7.7798 7.8551 7.8551 8.0204 8.0204 8.3595 8.3595 8.8546 8.8546 9.2776 9.2776 9.9987 9.9987 10.7468 10.7468 10.8964 10.8964 12.3805 12.3805 12.4926 12.4926 13.0565 13.0565 13.7098 13.7098 14.0400 14.0400 14.8324 14.8324 15.0259 15.0259 15.7550 15.7550 15.9526 15.9526 16.0354 16.0354 16.7433 16.7433 16.9791 16.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1081 ( 6607 PWs) bands (ev): -3.3208 -3.3208 -3.3185 -3.3185 -3.3116 -3.3116 -3.3098 -3.3098 -3.2990 -3.2990 -3.2972 -3.2972 -3.2940 -3.2940 -3.2914 -3.2914 -3.2592 -3.2592 -3.2583 -3.2583 -3.2474 -3.2474 -3.2461 -3.2461 -2.8813 -2.8813 -2.8805 -2.8805 -2.8670 -2.8670 -2.8665 -2.8665 -2.8544 -2.8544 -2.8530 -2.8530 -2.8243 -2.8243 -2.8237 -2.8237 -2.8161 -2.8161 -2.8160 -2.8160 -2.7710 -2.7710 -2.7689 -2.7689 -2.4374 -2.4374 -2.4367 -2.4367 -2.4032 -2.4032 -2.4024 -2.4024 -2.3744 -2.3744 -2.3741 -2.3741 3.2323 3.2323 3.4957 3.4957 4.5180 4.5180 4.5799 4.5799 4.8464 4.8464 4.9714 4.9714 5.3592 5.3592 5.5035 5.5035 5.5590 5.5590 5.6338 5.6338 5.9323 5.9323 6.0939 6.0939 6.5369 6.5369 6.5869 6.5869 6.7242 6.7242 6.7825 6.7825 6.9895 6.9895 7.0527 7.0527 7.2711 7.2711 7.3986 7.3986 7.6072 7.6072 7.6577 7.6577 7.7249 7.7249 7.7494 7.7494 8.0918 8.0918 8.3716 8.3716 8.7372 8.7372 9.3733 9.3733 10.1906 10.1906 10.9773 10.9773 11.0261 11.0261 11.5899 11.5899 12.6853 12.6853 13.2993 13.2993 13.4584 13.4584 14.3625 14.3625 14.5004 14.5004 14.8802 14.8802 15.4479 15.4479 15.5794 15.5794 16.7348 16.7348 17.3625 17.3625 17.7174 17.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6633 PWs) bands (ev): -3.3277 -3.3277 -3.3214 -3.3214 -3.3118 -3.3118 -3.3079 -3.3079 -3.3024 -3.3024 -3.3014 -3.3014 -3.2983 -3.2983 -3.2971 -3.2971 -3.2611 -3.2611 -3.2592 -3.2592 -3.2573 -3.2573 -3.2511 -3.2511 -2.9013 -2.9013 -2.9010 -2.9010 -2.8675 -2.8675 -2.8644 -2.8644 -2.8602 -2.8602 -2.8583 -2.8583 -2.8059 -2.8059 -2.8047 -2.8047 -2.7989 -2.7989 -2.7967 -2.7967 -2.7746 -2.7746 -2.7733 -2.7733 -2.4312 -2.4312 -2.4309 -2.4309 -2.4131 -2.4131 -2.4114 -2.4114 -2.3958 -2.3958 -2.3935 -2.3935 2.0560 2.0560 2.8055 2.8055 3.2886 3.2886 4.7749 4.7749 4.9035 4.9035 4.9354 4.9354 5.4424 5.4424 5.5128 5.5128 5.5453 5.5453 5.6959 5.6959 5.7634 5.7634 5.9590 5.9590 6.5546 6.5546 6.6539 6.6539 6.6673 6.6673 6.8273 6.8273 6.9472 6.9472 7.0761 7.0761 7.2261 7.2261 7.2579 7.2579 7.4687 7.4687 7.5898 7.5898 7.6167 7.6167 7.8380 7.8380 8.3768 8.3768 9.7453 9.7453 10.6984 10.6984 10.8602 10.8602 11.1104 11.1104 11.8729 11.8729 12.1937 12.1937 12.5457 12.5457 13.1878 13.1878 13.6624 13.6624 14.2979 14.2979 14.4859 14.4859 14.7253 14.7253 16.2080 16.2080 16.4014 16.4014 16.9104 16.9104 17.0323 17.0323 17.2915 17.2915 17.6406 17.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1081 ( 6633 PWs) bands (ev): -3.3264 -3.3264 -3.3231 -3.3231 -3.3115 -3.3115 -3.3085 -3.3085 -3.3013 -3.3013 -3.3005 -3.3005 -3.2991 -3.2991 -3.2978 -3.2978 -3.2611 -3.2611 -3.2595 -3.2595 -3.2563 -3.2563 -3.2517 -3.2517 -2.9012 -2.9012 -2.9010 -2.9010 -2.8671 -2.8671 -2.8650 -2.8650 -2.8602 -2.8602 -2.8580 -2.8580 -2.8056 -2.8056 -2.8049 -2.8049 -2.7992 -2.7992 -2.7968 -2.7968 -2.7753 -2.7753 -2.7723 -2.7723 -2.4311 -2.4311 -2.4309 -2.4309 -2.4130 -2.4130 -2.4116 -2.4116 -2.3958 -2.3958 -2.3935 -2.3935 2.1648 2.1648 2.4756 2.4756 3.7478 3.7478 4.3741 4.3741 4.9693 4.9693 5.0227 5.0227 5.4413 5.4413 5.4875 5.4875 5.6095 5.6095 5.6993 5.6993 5.7731 5.7731 5.8742 5.8742 6.5486 6.5486 6.6025 6.6025 6.7302 6.7302 6.8322 6.8322 6.9687 6.9687 7.0381 7.0381 7.1711 7.1711 7.2764 7.2764 7.4349 7.4349 7.4948 7.4948 7.6307 7.6307 7.7460 7.7460 9.0752 9.0752 9.8427 9.8427 10.3352 10.3352 10.4532 10.4532 11.1773 11.1773 11.8274 11.8274 12.1837 12.1837 12.6993 12.6993 12.8719 12.8719 13.6442 13.6442 14.3991 14.3991 15.1308 15.1308 15.5270 15.5270 15.5701 15.5701 16.4331 16.4331 16.5823 16.5823 17.1832 17.1832 17.2500 17.2500 17.5371 17.5371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0673 0.0673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4124-0.0000 ( 6627 PWs) bands (ev): -3.3229 -3.3229 -3.3192 -3.3192 -3.3106 -3.3106 -3.3071 -3.3071 -3.2992 -3.2992 -3.2974 -3.2974 -3.2942 -3.2942 -3.2926 -3.2926 -3.2611 -3.2611 -3.2549 -3.2549 -3.2520 -3.2520 -3.2484 -3.2484 -2.8875 -2.8875 -2.8868 -2.8868 -2.8654 -2.8654 -2.8637 -2.8637 -2.8577 -2.8577 -2.8542 -2.8542 -2.8186 -2.8186 -2.8157 -2.8157 -2.8127 -2.8127 -2.8108 -2.8108 -2.7749 -2.7749 -2.7724 -2.7724 -2.4351 -2.4351 -2.4320 -2.4320 -2.4048 -2.4048 -2.4032 -2.4032 -2.3824 -2.3824 -2.3810 -2.3810 2.8922 2.8922 3.5085 3.5085 4.1030 4.1030 4.6411 4.6411 4.8103 4.8103 4.9467 4.9467 5.4143 5.4143 5.5042 5.5042 5.5833 5.5833 5.6916 5.6916 5.7844 5.7844 6.2564 6.2564 6.5456 6.5456 6.6876 6.6876 6.7503 6.7503 6.8620 6.8620 6.9477 6.9477 7.0382 7.0382 7.1817 7.1817 7.3898 7.3898 7.5788 7.5788 7.6410 7.6410 7.7907 7.7907 8.0318 8.0318 8.2824 8.2824 8.4217 8.4217 9.1406 9.1406 9.3904 9.3904 10.3136 10.3136 10.9224 10.9224 11.1463 11.1463 11.6738 11.6738 11.8402 11.8402 13.4675 13.4675 13.6087 13.6087 14.0220 14.0220 14.5258 14.5258 15.7217 15.7217 15.9511 15.9511 16.8469 16.8469 17.0536 17.0536 17.8541 17.8541 18.1481 18.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1081 ( 6621 PWs) bands (ev): -3.3220 -3.3220 -3.3201 -3.3201 -3.3100 -3.3100 -3.3075 -3.3075 -3.2991 -3.2991 -3.2981 -3.2981 -3.2937 -3.2937 -3.2929 -3.2929 -3.2607 -3.2607 -3.2546 -3.2546 -3.2517 -3.2517 -3.2492 -3.2492 -2.8874 -2.8874 -2.8869 -2.8869 -2.8650 -2.8650 -2.8636 -2.8636 -2.8572 -2.8572 -2.8553 -2.8553 -2.8178 -2.8178 -2.8159 -2.8159 -2.8126 -2.8126 -2.8113 -2.8113 -2.7747 -2.7747 -2.7726 -2.7726 -2.4349 -2.4349 -2.4321 -2.4321 -2.4044 -2.4044 -2.4036 -2.4036 -2.3824 -2.3824 -2.3811 -2.3811 2.9914 2.9914 3.2638 3.2638 4.3666 4.3666 4.6067 4.6067 4.8093 4.8093 4.8860 4.8860 5.4481 5.4481 5.5230 5.5230 5.5943 5.5943 5.6879 5.6879 5.8454 5.8454 6.1408 6.1408 6.5423 6.5423 6.6844 6.6844 6.7463 6.7463 6.7932 6.7932 6.9656 6.9656 7.0675 7.0675 7.2112 7.2112 7.3447 7.3447 7.5083 7.5083 7.6197 7.6197 7.6746 7.6746 7.7535 7.7535 8.3911 8.3911 8.7724 8.7724 9.3749 9.3749 9.7788 9.7788 10.1919 10.1919 10.6311 10.6311 10.8726 10.8726 11.4394 11.4394 12.0651 12.0651 12.8977 12.8977 13.7355 13.7355 14.7321 14.7321 15.1519 15.1519 15.4239 15.4239 16.1651 16.1651 16.5196 16.5196 16.6992 16.6992 17.2571 17.2571 17.6455 17.6455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 6614 PWs) bands (ev): -3.3206 -3.3206 -3.3189 -3.3189 -3.3087 -3.3087 -3.3081 -3.3081 -3.2993 -3.2993 -3.2969 -3.2969 -3.2933 -3.2933 -3.2885 -3.2885 -3.2617 -3.2617 -3.2547 -3.2547 -3.2483 -3.2483 -3.2436 -3.2436 -2.8755 -2.8755 -2.8744 -2.8744 -2.8703 -2.8703 -2.8680 -2.8680 -2.8531 -2.8531 -2.8524 -2.8524 -2.8258 -2.8258 -2.8244 -2.8244 -2.8181 -2.8181 -2.8169 -2.8169 -2.7751 -2.7751 -2.7729 -2.7729 -2.4363 -2.4363 -2.4315 -2.4315 -2.4009 -2.4009 -2.3997 -2.3997 -2.3764 -2.3764 -2.3753 -2.3753 3.4958 3.4958 4.0083 4.0083 4.5095 4.5095 4.5790 4.5790 4.7548 4.7548 4.8866 4.8866 5.3188 5.3188 5.5469 5.5469 5.6318 5.6318 5.6724 5.6724 5.9290 5.9290 6.3115 6.3115 6.5046 6.5046 6.5695 6.5695 6.6292 6.6292 6.8523 6.8523 6.9289 6.9289 7.0949 7.0949 7.3132 7.3132 7.3289 7.3289 7.6774 7.6774 7.6879 7.6879 7.7220 7.7220 7.7843 7.7843 7.9244 7.9244 8.2745 8.2745 9.3218 9.3218 9.3548 9.3548 9.4688 9.4688 9.6512 9.6512 10.8927 10.8927 11.0768 11.0768 11.2535 11.2535 13.2693 13.2693 14.0465 14.0465 14.4596 14.4596 14.8522 14.8522 14.9908 14.9908 15.2022 15.2022 16.2986 16.2986 16.6519 16.6519 17.6687 17.6687 18.1971 18.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1081 ( 6625 PWs) bands (ev): -3.3201 -3.3201 -3.3192 -3.3192 -3.3088 -3.3088 -3.3075 -3.3075 -3.3002 -3.3002 -3.2976 -3.2976 -3.2922 -3.2922 -3.2891 -3.2891 -3.2615 -3.2615 -3.2549 -3.2549 -3.2471 -3.2471 -3.2446 -3.2446 -2.8756 -2.8756 -2.8748 -2.8748 -2.8703 -2.8703 -2.8674 -2.8674 -2.8532 -2.8532 -2.8523 -2.8523 -2.8260 -2.8260 -2.8245 -2.8245 -2.8178 -2.8178 -2.8172 -2.8172 -2.7746 -2.7746 -2.7733 -2.7733 -2.4363 -2.4363 -2.4316 -2.4316 -2.4007 -2.4007 -2.4000 -2.4000 -2.3762 -2.3762 -2.3755 -2.3755 3.5822 3.5822 3.8138 3.8138 4.5584 4.5584 4.6436 4.6436 4.7893 4.7893 4.9017 4.9017 5.3655 5.3655 5.5373 5.5373 5.5610 5.5610 5.6777 5.6777 5.9282 5.9282 6.1411 6.1411 6.5486 6.5486 6.6036 6.6036 6.6479 6.6479 6.9209 6.9209 7.0296 7.0296 7.1019 7.1019 7.2293 7.2293 7.3737 7.3737 7.5827 7.5827 7.6797 7.6797 7.7391 7.7391 7.7769 7.7769 8.0797 8.0797 8.4303 8.4303 8.6087 8.6087 8.9531 8.9531 9.7859 9.7859 10.3312 10.3312 10.5719 10.5719 11.2368 11.2368 11.8995 11.8995 12.6578 12.6578 13.4340 13.4340 13.7527 13.7527 15.1730 15.1730 15.8037 15.8037 15.9800 15.9800 16.2417 16.2417 16.7955 16.7955 17.2166 17.2166 17.5457 17.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 6620 PWs) bands (ev): -3.3211 -3.3211 -3.3185 -3.3185 -3.3099 -3.3099 -3.3027 -3.3027 -3.2991 -3.2991 -3.2973 -3.2973 -3.2923 -3.2923 -3.2880 -3.2880 -3.2611 -3.2611 -3.2522 -3.2522 -3.2501 -3.2501 -3.2443 -3.2443 -2.8776 -2.8776 -2.8759 -2.8759 -2.8650 -2.8650 -2.8645 -2.8645 -2.8561 -2.8561 -2.8538 -2.8538 -2.8247 -2.8247 -2.8214 -2.8214 -2.8167 -2.8167 -2.8149 -2.8149 -2.7803 -2.7803 -2.7785 -2.7785 -2.4334 -2.4334 -2.4253 -2.4253 -2.3990 -2.3990 -2.3980 -2.3980 -2.3821 -2.3821 -2.3807 -2.3807 3.7179 3.7179 4.1297 4.1297 4.3624 4.3624 4.6764 4.6764 4.7294 4.7294 4.8086 4.8086 5.3891 5.3891 5.5864 5.5864 5.6579 5.6579 5.7496 5.7496 5.9018 5.9018 6.3383 6.3383 6.4793 6.4793 6.6350 6.6350 6.7793 6.7793 6.8303 6.8303 6.9191 6.9191 7.1558 7.1558 7.2689 7.2689 7.4308 7.4308 7.5709 7.5709 7.6351 7.6351 7.8467 7.8467 7.8593 7.8593 7.9958 7.9958 8.2558 8.2558 8.5051 8.5051 9.2611 9.2611 9.6214 9.6214 9.9627 9.9627 10.3564 10.3564 10.7610 10.7610 11.2689 11.2689 11.7674 11.7674 13.3417 13.3417 14.6819 14.6819 14.9969 14.9969 16.1049 16.1049 16.1443 16.1443 16.7013 16.7013 16.8408 16.8408 18.1809 18.1809 18.5803 18.5803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8556 0.8556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1081 ( 6623 PWs) bands (ev): -3.3209 -3.3209 -3.3187 -3.3187 -3.3089 -3.3089 -3.3029 -3.3029 -3.2998 -3.2998 -3.2978 -3.2978 -3.2921 -3.2921 -3.2884 -3.2884 -3.2606 -3.2606 -3.2513 -3.2513 -3.2495 -3.2495 -3.2458 -3.2458 -2.8779 -2.8779 -2.8757 -2.8757 -2.8659 -2.8659 -2.8633 -2.8633 -2.8556 -2.8556 -2.8544 -2.8544 -2.8240 -2.8240 -2.8222 -2.8222 -2.8164 -2.8164 -2.8151 -2.8151 -2.7803 -2.7803 -2.7785 -2.7785 -2.4334 -2.4334 -2.4253 -2.4253 -2.3988 -2.3988 -2.3981 -2.3981 -2.3818 -2.3818 -2.3809 -2.3809 3.7903 3.7903 3.9774 3.9774 4.4641 4.4641 4.5958 4.5958 4.7653 4.7653 4.7982 4.7982 5.4363 5.4363 5.5974 5.5974 5.6379 5.6379 5.7731 5.7731 5.9662 5.9662 6.2898 6.2898 6.4933 6.4933 6.5696 6.5696 6.8103 6.8103 6.9048 6.9048 6.9697 6.9697 7.1015 7.1015 7.2479 7.2479 7.3536 7.3536 7.4669 7.4669 7.6126 7.6126 7.7101 7.7101 7.7625 7.7625 8.2508 8.2508 8.3481 8.3481 8.8902 8.8902 9.0090 9.0090 9.3157 9.3157 9.9511 9.9511 10.4063 10.4063 10.8738 10.8738 11.3970 11.3970 11.7877 11.7877 13.8707 13.8707 14.0146 14.0146 14.6876 14.6876 15.2701 15.2701 16.3925 16.3925 17.6415 17.6415 17.7110 17.7110 18.1769 18.1769 18.6207 18.6208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5724 0.5724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7917 ev ! total energy = -1304.93423792 Ry Harris-Foulkes estimate = -1304.93423792 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -450.24895774 Ry hartree contribution = 355.69784724 Ry xc contribution = -393.65147752 Ry ewald contribution = -816.73131875 Ry smearing contrib. (-TS) = -0.00033114 Ry convergence has been achieved in 10 iterations Writing output data file InxGaAux2.save init_run : 3.24s CPU 3.45s WALL ( 1 calls) electrons : 103.32s CPU 107.41s WALL ( 1 calls) Called by init_run: wfcinit : 2.52s CPU 2.55s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 88.06s CPU 89.32s WALL ( 11 calls) sum_band : 12.56s CPU 13.89s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 2.68s CPU 4.27s WALL ( 11 calls) mix_rho : 0.06s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.23s WALL ( 368 calls) cegterg : 83.57s CPU 84.74s WALL ( 176 calls) Called by sum_band: sum_band:bec : 2.17s CPU 2.16s WALL ( 176 calls) addusdens : 2.08s CPU 3.35s WALL ( 11 calls) Called by *egterg: h_psi : 40.50s CPU 41.04s WALL ( 812 calls) s_psi : 7.46s CPU 7.52s WALL ( 812 calls) g_psi : 0.11s CPU 0.11s WALL ( 620 calls) cdiaghg : 26.71s CPU 27.06s WALL ( 780 calls) cegterg:over : 4.07s CPU 4.09s WALL ( 620 calls) cegterg:upda : 3.26s CPU 3.30s WALL ( 620 calls) cegterg:last : 1.28s CPU 1.25s WALL ( 176 calls) cdiaghg:chol : 1.72s CPU 1.72s WALL ( 780 calls) cdiaghg:inve : 1.26s CPU 1.34s WALL ( 780 calls) cdiaghg:para : 2.35s CPU 2.36s WALL ( 1560 calls) Called by h_psi: h_psi:vloc : 28.26s CPU 28.70s WALL ( 812 calls) h_psi:vnl : 12.09s CPU 12.21s WALL ( 812 calls) add_vuspsi : 6.67s CPU 6.72s WALL ( 812 calls) General routines calbec : 7.39s CPU 7.47s WALL ( 988 calls) fft : 0.52s CPU 0.51s WALL ( 335 calls) ffts : 0.01s CPU 0.02s WALL ( 88 calls) fftw : 30.18s CPU 30.55s WALL ( 332236 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 11.39s CPU 11.60s WALL ( 332659 calls) PWSCF : 1m51.98s CPU 1m57.70s WALL This run was terminated on: 13:25: 0 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=