Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:22:33 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 11 3 1675 729 117 Max 20 12 4 1699 753 140 Sum 685 397 121 60733 26693 4531 bravais-lattice index = 14 lattice parameter (alat) = 5.5492 a.u. unit-cell volume = 616.6908 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 5.549237 celldm(2)= 1.000000 celldm(3)= 4.167129 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 4.167129 ) 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 0.239973 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ni 10.00 58.69340 Ni( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 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 inv. 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 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0799911), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0799911), wk = 0.0200000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0799911), wk = 0.0200000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0799911), wk = 0.0200000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0799911), wk = 0.0200000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0799911), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0799911), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0799911), wk = 0.0400000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0799911), wk = 0.0400000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0799911), wk = 0.0400000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0799911), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0799911), wk = 0.0400000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0799911), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0799911), wk = 0.0400000 k( 29) = ( 0.0000000 0.1154701 -0.0799911), wk = 0.0200000 k( 30) = ( 0.0000000 0.2309401 -0.0799911), wk = 0.0200000 k( 31) = ( 0.0000000 0.3464102 -0.0799911), wk = 0.0200000 k( 32) = ( 0.0000000 0.4618802 -0.0799911), wk = 0.0200000 k( 33) = ( -0.1000000 0.2886751 -0.0799911), wk = 0.0400000 k( 34) = ( -0.1000000 0.4041452 -0.0799911), wk = 0.0400000 k( 35) = ( -0.1000000 0.5196152 -0.0799911), wk = 0.0400000 k( 36) = ( -0.2000000 0.4618802 -0.0799911), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0200000 k( 7) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0200000 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0400000 k( 17) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0400000 k( 19) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0400000 k( 21) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0400000 k( 25) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 k( 29) = ( 0.0000000 0.1000000 -0.3333333), wk = 0.0200000 k( 30) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0200000 k( 31) = ( 0.0000000 0.3000000 -0.3333333), wk = 0.0200000 k( 32) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0200000 k( 33) = ( -0.1000000 0.3000000 -0.3333333), wk = 0.0400000 k( 34) = ( -0.1000000 0.4000000 -0.3333333), wk = 0.0400000 k( 35) = ( -0.1000000 0.5000000 -0.3333333), wk = 0.0400000 k( 36) = ( -0.2000000 0.5000000 -0.3333333), wk = 0.0400000 Dense grid: 60733 G-vectors FFT dimensions: ( 32, 32, 135) Smooth grid: 26693 G-vectors FFT dimensions: ( 25, 25, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 222, 80) NL pseudopotentials 0.33 Mb ( 111, 192) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1693) G-vector shells 0.01 Mb ( 856) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 222, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.47 Mb ( 192, 2, 80) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 65.99870, renormalised to 66.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 39.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 10.7 secs total energy = -498.06027229 Ry Harris-Foulkes estimate = -499.24775978 Ry estimated scf accuracy < 1.49063369 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.7 total cpu time spent up to now is 19.2 secs total energy = -497.08988544 Ry Harris-Foulkes estimate = -501.12503175 Ry estimated scf accuracy < 14.64407735 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.4 total cpu time spent up to now is 26.4 secs total energy = -498.52484384 Ry Harris-Foulkes estimate = -499.66173578 Ry estimated scf accuracy < 5.64819800 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 3.6 total cpu time spent up to now is 31.6 secs total energy = -498.56563577 Ry Harris-Foulkes estimate = -499.88530997 Ry estimated scf accuracy < 27.87206992 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 1.6 total cpu time spent up to now is 35.9 secs total energy = -499.06408211 Ry Harris-Foulkes estimate = -499.11546398 Ry estimated scf accuracy < 0.72135116 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.7 total cpu time spent up to now is 40.7 secs total energy = -499.09144677 Ry Harris-Foulkes estimate = -499.10110015 Ry estimated scf accuracy < 0.03112312 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-05, avg # of iterations = 4.0 total cpu time spent up to now is 49.0 secs total energy = -499.11065871 Ry Harris-Foulkes estimate = -499.11245208 Ry estimated scf accuracy < 0.00858142 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 1.1 total cpu time spent up to now is 53.0 secs total energy = -499.11074100 Ry Harris-Foulkes estimate = -499.11153159 Ry estimated scf accuracy < 0.00407922 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-06, avg # of iterations = 1.9 total cpu time spent up to now is 57.5 secs total energy = -499.11109551 Ry Harris-Foulkes estimate = -499.11122493 Ry estimated scf accuracy < 0.00262554 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 61.5 secs total energy = -499.11116560 Ry Harris-Foulkes estimate = -499.11117518 Ry estimated scf accuracy < 0.00012221 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 3.4 total cpu time spent up to now is 69.4 secs total energy = -499.11127588 Ry Harris-Foulkes estimate = -499.11128188 Ry estimated scf accuracy < 0.00010291 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.0 total cpu time spent up to now is 73.5 secs total energy = -499.11126699 Ry Harris-Foulkes estimate = -499.11127689 Ry estimated scf accuracy < 0.00004977 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-08, avg # of iterations = 1.0 total cpu time spent up to now is 77.5 secs total energy = -499.11126291 Ry Harris-Foulkes estimate = -499.11126848 Ry estimated scf accuracy < 0.00004072 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-08, avg # of iterations = 1.6 total cpu time spent up to now is 81.8 secs total energy = -499.11126522 Ry Harris-Foulkes estimate = -499.11126538 Ry estimated scf accuracy < 0.00000600 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 2.8 total cpu time spent up to now is 86.7 secs total energy = -499.11126489 Ry Harris-Foulkes estimate = -499.11126598 Ry estimated scf accuracy < 0.00000714 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 1.4 total cpu time spent up to now is 91.0 secs total energy = -499.11126523 Ry Harris-Foulkes estimate = -499.11126531 Ry estimated scf accuracy < 0.00000059 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 97.8 secs total energy = -499.11126549 Ry Harris-Foulkes estimate = -499.11126549 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-11, avg # of iterations = 3.1 total cpu time spent up to now is 103.0 secs total energy = -499.11126547 Ry Harris-Foulkes estimate = -499.11126549 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-11, avg # of iterations = 3.2 total cpu time spent up to now is 108.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3315 PWs) bands (ev): -10.0927 -10.0927 -9.9939 -9.9939 -8.5741 -8.5741 -8.4122 -8.4122 2.2009 2.2009 3.3343 3.3343 4.2589 4.2589 4.3311 4.3311 4.3911 4.3911 4.4340 4.4340 4.5092 4.5092 4.5408 4.5408 4.6948 4.6948 5.5524 5.5524 5.5713 5.5713 6.0536 6.0536 6.0553 6.0553 6.1223 6.1223 6.3368 6.3368 6.5697 6.5697 6.6686 6.6686 6.9099 6.9099 7.6083 7.6083 7.6455 7.6455 7.8926 7.8926 7.9021 7.9021 7.9207 7.9207 7.9303 7.9303 8.1795 8.1795 8.2842 8.2842 8.3747 8.3747 8.8738 8.8738 11.0843 11.0843 11.1331 11.1331 11.2399 11.2399 11.2510 11.2510 11.3347 11.3347 12.5348 12.5348 14.5826 14.5826 16.0657 16.0657 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 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 0.0800 ( 3302 PWs) bands (ev): -10.0697 -10.0697 -10.0204 -10.0204 -8.5320 -8.5320 -8.4512 -8.4512 2.3912 2.3912 2.8984 2.8984 4.3359 4.3359 4.3394 4.3394 4.4180 4.4180 4.4544 4.4544 4.4768 4.4768 4.5078 4.5078 5.1996 5.1996 5.5590 5.5590 5.5682 5.5682 6.0541 6.0541 6.0549 6.0549 6.0824 6.0824 6.2373 6.2373 6.4459 6.4459 6.5022 6.5022 6.7142 6.7142 7.7839 7.7839 7.8395 7.8395 7.8994 7.8994 7.9029 7.9029 7.9177 7.9177 7.9453 7.9453 8.0642 8.0642 8.1629 8.1629 8.5836 8.5836 8.8085 8.8085 11.1259 11.1259 11.1718 11.1718 11.2035 11.2035 11.2418 11.2418 11.5439 11.5439 12.1270 12.1270 15.0334 15.0334 15.7411 15.7411 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 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 0.1155-0.0000 ( 3311 PWs) bands (ev): -9.9957 -9.9957 -9.8961 -9.8961 -8.5594 -8.5594 -8.4006 -8.4006 2.3028 2.3028 3.4461 3.4461 3.9444 3.9444 4.1718 4.1718 4.4328 4.4328 4.4388 4.4388 4.5639 4.5639 4.5820 4.5820 5.3519 5.3519 5.5678 5.5678 5.5807 5.5807 5.8828 5.8828 6.0949 6.0949 6.0988 6.0988 6.1896 6.1896 6.5969 6.5969 6.8119 6.8119 6.8634 6.8634 6.9472 6.9472 7.2065 7.2065 7.5421 7.5421 7.6526 7.6526 8.1353 8.1353 8.2579 8.2579 8.2861 8.2861 8.3966 8.3966 8.5202 8.5202 8.9657 8.9657 10.7718 10.7718 10.9977 10.9977 11.0515 11.0515 11.2022 11.2022 11.5069 11.5069 12.6002 12.6002 15.0820 15.0820 16.4620 16.4620 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 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 0.1155 0.0800 ( 3332 PWs) bands (ev): -9.9726 -9.9726 -9.9229 -9.9229 -8.5180 -8.5180 -8.4387 -8.4387 2.4864 2.4864 2.9799 2.9799 4.1409 4.1409 4.1765 4.1765 4.4651 4.4651 4.5032 4.5032 4.5547 4.5547 4.5674 4.5674 5.5341 5.5341 5.5743 5.5743 5.6664 5.6664 6.0253 6.0253 6.0963 6.0963 6.1044 6.1044 6.2694 6.2694 6.2999 6.2999 6.4420 6.4420 6.5911 6.5911 7.2207 7.2207 7.4039 7.4039 7.4598 7.4598 7.5944 7.5944 8.1667 8.1667 8.2375 8.2375 8.3195 8.3195 8.4281 8.4281 8.6330 8.6330 8.8781 8.8781 10.8300 10.8300 10.9397 10.9397 11.0919 11.0919 11.1676 11.1676 11.7354 11.7354 12.2647 12.2647 15.4653 15.4653 16.1306 16.1306 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 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 0.2309-0.0000 ( 3341 PWs) bands (ev): -9.7273 -9.7273 -9.6252 -9.6252 -8.5265 -8.5265 -8.3755 -8.3755 2.5621 2.5621 3.4918 3.4918 3.7233 3.7233 3.7930 3.7930 4.5600 4.5600 4.7009 4.7009 4.7326 4.7326 4.9052 4.9052 5.0222 5.0222 5.4457 5.4457 5.5047 5.5047 5.9054 5.9054 6.0159 6.0159 6.3002 6.3002 6.3562 6.3562 6.4127 6.4127 6.5097 6.5097 6.7296 6.7296 6.7965 6.7965 7.0341 7.0341 7.2471 7.2471 7.3843 7.3843 8.1885 8.1885 8.2912 8.2912 8.5031 8.5031 8.5447 8.5447 8.7245 8.7245 8.9898 8.9898 10.0571 10.0571 10.5290 10.5290 10.9448 10.9448 11.1035 11.1035 11.8471 11.8471 12.7134 12.7134 16.3083 16.3083 17.4002 17.4002 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 0.0001 0.0001 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 0.2309 0.0800 ( 3334 PWs) bands (ev): -9.7039 -9.7039 -9.6530 -9.6530 -8.4865 -8.4865 -8.4113 -8.4113 2.7197 2.7197 3.1298 3.1298 3.7905 3.7905 3.8255 3.8255 4.5956 4.5956 4.6781 4.6781 4.8422 4.8422 4.8989 4.8989 5.1269 5.1269 5.4025 5.4025 5.5562 5.5562 5.7910 5.7910 6.0274 6.0274 6.2696 6.2696 6.3507 6.3507 6.4322 6.4322 6.6032 6.6032 6.6952 6.6952 6.9233 6.9233 6.9924 6.9924 7.0945 7.0945 7.3099 7.3099 8.2137 8.2137 8.2592 8.2592 8.5752 8.5752 8.6290 8.6290 8.7118 8.7118 8.8928 8.8928 10.1785 10.1785 10.4078 10.4078 10.9868 10.9868 11.0661 11.0661 12.0656 12.0656 12.4914 12.4914 16.5642 16.5642 17.0920 17.0920 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 0.4496 0.4496 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 0.3464-0.0000 ( 3342 PWs) bands (ev): -9.3553 -9.3553 -9.2485 -9.2485 -8.5050 -8.5050 -8.3639 -8.3639 2.8266 2.8266 3.2322 3.2322 3.3752 3.3752 3.9126 3.9126 4.4292 4.4292 4.6057 4.6057 4.6824 4.6824 4.8164 4.8164 4.9111 4.9111 4.9526 4.9526 5.3701 5.3701 5.6626 5.6626 5.9172 5.9172 6.3459 6.3459 6.5856 6.5856 6.6675 6.6675 6.6979 6.6979 6.8283 6.8283 6.9586 6.9586 7.2506 7.2506 7.3698 7.3698 7.6834 7.6834 8.2089 8.2089 8.2776 8.2776 8.5311 8.5311 8.6062 8.6062 8.6807 8.6807 8.8438 8.8438 9.5177 9.5177 10.3281 10.3281 10.9142 10.9142 11.0815 11.0815 12.0739 12.0739 12.8228 12.8228 17.7457 17.7457 18.5069 18.5069 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 0.9965 0.9965 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 0.3464 0.0800 ( 3340 PWs) bands (ev): -9.3316 -9.3316 -9.2786 -9.2786 -8.4664 -8.4664 -8.3963 -8.3963 2.9024 2.9024 3.0835 3.0835 3.5389 3.5389 3.8393 3.8393 4.3075 4.3075 4.5227 4.5227 4.7256 4.7256 4.8220 4.8220 4.9012 4.9012 4.9357 4.9357 5.6499 5.6499 5.8046 5.8046 5.9693 5.9693 6.1168 6.1168 6.4924 6.4924 6.5474 6.5474 6.7758 6.7758 6.8120 6.8120 7.0080 7.0080 7.1830 7.1830 7.4967 7.4967 7.6370 7.6370 8.2315 8.2315 8.2674 8.2674 8.5548 8.5548 8.6009 8.6009 8.6817 8.6817 8.7633 8.7633 9.7242 9.7242 10.1116 10.1116 10.9579 10.9579 11.0415 11.0415 12.2949 12.2949 12.6604 12.6604 17.8844 17.8844 18.2301 18.2301 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 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 0.4619-0.0000 ( 3356 PWs) bands (ev): -8.9843 -8.9843 -8.8709 -8.8709 -8.5371 -8.5371 -8.4055 -8.4055 2.7627 2.7627 2.8772 2.8772 3.2492 3.2492 3.6723 3.6723 4.1839 4.1839 4.6727 4.6727 4.7090 4.7090 4.7625 4.7625 4.8118 4.8118 5.0239 5.0239 5.2772 5.2772 5.5001 5.5001 5.6234 5.6234 6.2251 6.2251 6.3118 6.3118 6.6940 6.6940 7.1304 7.1304 7.1653 7.1653 7.2363 7.2363 7.3729 7.3729 7.4647 7.4647 8.1807 8.1807 8.2881 8.2881 8.3950 8.3950 8.4234 8.4234 8.6215 8.6215 8.6994 8.6994 8.7770 8.7770 9.9578 9.9578 10.4091 10.4091 10.9551 10.9551 11.1298 11.1298 12.2402 12.2402 12.8762 12.8762 17.4631 17.4631 18.0972 18.0972 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 0.4263 0.4263 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 0.4619 0.0800 ( 3360 PWs) bands (ev): -8.9613 -8.9613 -8.9061 -8.9061 -8.4973 -8.4973 -8.4331 -8.4331 2.7551 2.7551 2.8030 2.8030 3.4584 3.4584 3.7413 3.7413 4.0623 4.0623 4.3557 4.3557 4.7050 4.7050 4.7210 4.7210 4.8372 4.8372 4.9374 4.9374 5.6343 5.6343 5.6904 5.6904 5.7618 5.7618 5.9964 5.9964 6.3144 6.3144 6.7031 6.7031 6.8984 6.8984 7.0975 7.0975 7.2456 7.2456 7.2858 7.2858 7.7996 7.7996 8.0608 8.0608 8.3495 8.3495 8.3938 8.3938 8.4446 8.4446 8.5445 8.5445 8.7461 8.7461 8.7748 8.7748 10.0437 10.0437 10.2642 10.2642 11.0002 11.0002 11.0876 11.0876 12.4251 12.4251 12.7375 12.7375 17.5759 17.5759 17.8670 17.8670 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 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 = 0.0000-0.5774 0.0000 ( 3340 PWs) bands (ev): -8.7623 -8.7623 -8.6430 -8.6430 -8.6239 -8.6239 -8.4989 -8.4989 2.6160 2.6160 2.6418 2.6418 3.3119 3.3119 3.6480 3.6480 4.1181 4.1181 4.6281 4.6281 4.6363 4.6363 4.7950 4.7950 4.9559 4.9559 5.0530 5.0530 5.1877 5.1877 5.4314 5.4314 5.5253 5.5253 6.1830 6.1830 6.2177 6.2177 6.6907 6.6907 7.1184 7.1184 7.2532 7.2532 7.3723 7.3723 7.4697 7.4697 7.5583 7.5583 8.1160 8.1160 8.2551 8.2551 8.2745 8.2745 8.4069 8.4069 8.6131 8.6131 8.8372 8.8372 9.0151 9.0151 10.4766 10.4766 10.7393 10.7393 10.9814 10.9814 11.1613 11.1613 12.5672 12.5672 12.6362 12.6362 16.3821 16.3821 16.8883 16.8883 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 0.0052 0.0052 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 = 0.0000-0.5774 0.0800 ( 3372 PWs) bands (ev): -8.7455 -8.7455 -8.6991 -8.6991 -8.5664 -8.5664 -8.5171 -8.5171 2.5977 2.5977 2.6094 2.6094 3.4739 3.4739 3.7174 3.7174 4.0456 4.0456 4.4216 4.4216 4.6363 4.6363 4.6519 4.6519 4.8414 4.8414 4.9529 4.9529 5.5711 5.5711 5.6302 5.6302 5.6719 5.6719 5.9745 5.9745 6.2566 6.2566 6.7062 6.7062 6.9167 6.9167 7.1678 7.1678 7.3945 7.3945 7.4207 7.4207 7.8463 7.8463 8.0672 8.0672 8.2593 8.2593 8.2694 8.2694 8.4400 8.4400 8.5501 8.5501 8.8585 8.8585 8.9373 8.9373 10.5628 10.5628 10.6906 10.6906 11.0278 11.0278 11.1178 11.1178 12.5862 12.5862 12.6208 12.6208 16.4843 16.4843 16.7321 16.7321 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 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 = 0.1000 0.1732-0.0000 ( 3344 PWs) bands (ev): -9.8130 -9.8130 -9.7117 -9.7117 -8.5355 -8.5355 -8.3821 -8.3821 2.4842 2.4842 3.5995 3.5995 3.6561 3.6561 3.8873 3.8873 4.5043 4.5043 4.6514 4.6514 4.6611 4.6611 4.8787 4.8787 5.3002 5.3002 5.5287 5.5287 5.5493 5.5493 5.9036 5.9036 5.9513 5.9513 6.1505 6.1505 6.3298 6.3298 6.4280 6.4280 6.5402 6.5402 6.7315 6.7315 6.7886 6.7886 7.1226 7.1226 7.2241 7.2241 7.3901 7.3901 8.2305 8.2305 8.2913 8.2913 8.4689 8.4689 8.4945 8.4945 8.7271 8.7271 8.9916 8.9916 10.3756 10.3756 10.6935 10.6935 10.7961 10.7961 11.0643 11.0643 11.8236 11.8236 12.6768 12.6768 15.9498 15.9498 17.1260 17.1260 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 0.8971 0.8971 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 = 0.1000 0.1732 0.0800 ( 3332 PWs) bands (ev): -9.7896 -9.7896 -9.7392 -9.7392 -8.4951 -8.4951 -8.4186 -8.4186 2.6520 2.6520 3.0997 3.0997 3.8826 3.8826 3.8993 3.8993 4.5379 4.5379 4.6141 4.6141 4.7928 4.7928 4.8718 4.8718 5.3863 5.3863 5.5160 5.5160 5.5820 5.5820 5.8515 5.8515 6.0546 6.0546 6.1027 6.1027 6.2654 6.2654 6.3810 6.3810 6.4998 6.4998 6.8260 6.8260 6.8442 6.8442 7.0587 7.0587 7.1382 7.1382 7.3030 7.3030 8.2534 8.2534 8.2845 8.2845 8.5267 8.5267 8.5831 8.5831 8.7282 8.7282 8.9026 8.9026 10.4518 10.4518 10.6009 10.6009 10.8854 10.8854 11.0114 11.0114 12.0179 12.0179 12.4389 12.4389 16.2376 16.2376 16.8071 16.8071 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 0.0310 0.0310 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 = 0.1000 0.2887-0.0000 ( 3350 PWs) bands (ev): -9.4927 -9.4927 -9.3879 -9.3879 -8.5067 -8.5067 -8.3620 -8.3620 2.7604 2.7604 3.3186 3.3186 3.5773 3.5773 3.9496 3.9496 4.4565 4.4565 4.6944 4.6944 4.7144 4.7144 4.8830 4.8830 5.0026 5.0026 5.2521 5.2521 5.4402 5.4402 5.6325 5.6325 5.8901 5.8901 6.1491 6.1491 6.2694 6.2694 6.3589 6.3589 6.6774 6.6774 6.8636 6.8636 6.9293 6.9293 7.1561 7.1561 7.3876 7.3876 7.4196 7.4196 8.2596 8.2596 8.2914 8.2914 8.5516 8.5516 8.5975 8.5975 8.8018 8.8018 8.9023 8.9023 9.8497 9.8497 10.4331 10.4331 10.6125 10.6125 10.9390 10.9390 12.1643 12.1643 12.7612 12.7612 17.3160 17.3160 18.1667 18.1667 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 0.1123 0.1123 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 = 0.1000 0.2887 0.0800 ( 3342 PWs) bands (ev): -9.4690 -9.4690 -9.4169 -9.4169 -8.4677 -8.4677 -8.3957 -8.3957 2.8781 2.8781 3.1500 3.1500 3.6504 3.6504 3.8337 3.8337 4.4890 4.4890 4.6374 4.6374 4.7555 4.7555 4.9159 4.9159 5.0729 5.0729 5.1990 5.1990 5.5188 5.5188 5.7407 5.7407 5.7867 5.7867 6.0599 6.0599 6.3681 6.3681 6.4209 6.4209 6.6739 6.6739 6.7510 6.7510 6.9367 6.9367 7.0974 7.0974 7.4077 7.4077 7.4220 7.4220 8.2684 8.2684 8.2840 8.2840 8.5798 8.5798 8.6206 8.6206 8.7802 8.7802 8.8460 8.8460 9.9874 9.9874 10.2577 10.2577 10.7292 10.7292 10.8768 10.8768 12.3231 12.3231 12.6188 12.6188 17.4909 17.4909 17.8962 17.8962 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 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 = 0.1000 0.4041-0.0000 ( 3349 PWs) bands (ev): -9.1221 -9.1221 -9.0116 -9.0116 -8.5068 -8.5068 -8.3715 -8.3715 2.9083 2.9083 3.2100 3.2100 3.2192 3.2192 3.7158 3.7158 4.3254 4.3254 4.6272 4.6272 4.6929 4.6929 4.8438 4.8438 4.8673 4.8673 4.9717 4.9717 5.3648 5.3648 5.4648 5.4648 5.7580 5.7580 6.0080 6.0080 6.4329 6.4329 6.5533 6.5533 6.7214 6.7214 6.8573 6.8573 7.0931 7.0931 7.3281 7.3281 7.5029 7.5029 8.2268 8.2268 8.2725 8.2725 8.4116 8.4116 8.5195 8.5195 8.6302 8.6302 8.6983 8.6983 8.8271 8.8271 9.7438 9.7438 10.4008 10.4008 10.6695 10.6695 10.9594 10.9594 12.4078 12.4078 12.9090 12.9090 18.6925 18.6925 18.7283 18.7283 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 0.5775 0.5775 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 = 0.1000 0.4041 0.0800 ( 3350 PWs) bands (ev): -9.0984 -9.0984 -9.0440 -9.0440 -8.4682 -8.4682 -8.4014 -8.4014 2.9233 2.9233 3.0202 3.0202 3.5157 3.5157 3.7943 3.7943 4.1404 4.1404 4.3079 4.3079 4.7300 4.7300 4.8150 4.8150 4.9593 4.9593 4.9775 4.9775 5.5230 5.5230 5.7136 5.7136 5.8314 5.8314 5.8899 5.8899 6.3791 6.3791 6.4947 6.4947 6.7632 6.7632 6.8609 6.8609 6.9831 6.9831 7.1071 7.1071 7.8102 7.8102 8.0746 8.0746 8.3603 8.3603 8.4150 8.4150 8.5355 8.5355 8.6071 8.6071 8.7180 8.7180 8.7800 8.7800 9.8897 9.8897 10.2026 10.2026 10.7662 10.7662 10.9001 10.9001 12.5526 12.5526 12.7999 12.7999 18.6642 18.6642 18.7001 18.7001 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 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 = 0.1000 0.5196-0.0000 ( 3368 PWs) bands (ev): -8.8139 -8.8139 -8.6966 -8.6966 -8.5732 -8.5732 -8.4461 -8.4461 2.7605 2.7605 2.8023 2.8023 3.3054 3.3054 3.6505 3.6505 4.1365 4.1365 4.7028 4.7028 4.7587 4.7587 4.7776 4.7776 4.8306 4.8306 4.9244 4.9244 5.2692 5.2692 5.4906 5.4906 5.5417 5.5417 5.9023 5.9023 6.2354 6.2354 6.6145 6.6145 7.0054 7.0054 7.1045 7.1045 7.1500 7.1500 7.3025 7.3025 7.6512 7.6512 8.1861 8.1861 8.2206 8.2206 8.3374 8.3374 8.3794 8.3794 8.7118 8.7118 8.8907 8.8907 9.0105 9.0105 10.4763 10.4763 10.5295 10.5295 10.8206 10.8206 11.0142 11.0142 12.7426 12.7426 13.1098 13.1098 16.8207 16.8207 17.2688 17.2688 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 0.0053 0.0053 0.0001 0.0001 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 = 0.1000 0.5196 0.0800 ( 3366 PWs) bands (ev): -8.7934 -8.7934 -8.7400 -8.7400 -8.5274 -8.5274 -8.4690 -8.4690 2.7397 2.7397 2.7568 2.7568 3.4832 3.4832 3.7265 3.7265 4.0461 4.0461 4.3733 4.3733 4.7318 4.7318 4.7556 4.7556 4.8447 4.8447 4.9210 4.9210 5.4606 5.4606 5.6366 5.6366 5.6977 5.6977 5.7627 5.7627 6.2939 6.2939 6.6173 6.6173 6.8959 6.8959 6.9902 6.9902 7.1566 7.1566 7.2256 7.2256 7.8793 7.8793 8.0923 8.0923 8.2652 8.2652 8.3299 8.3299 8.4303 8.4303 8.6011 8.6011 8.9362 8.9362 8.9905 8.9905 10.4914 10.4914 10.5192 10.5192 10.8667 10.8667 10.9639 10.9639 12.8404 12.8404 13.0235 13.0235 16.9168 16.9168 17.1375 17.1375 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 0.0018 0.0018 0.0002 0.0002 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 = 0.2000 0.3464-0.0000 ( 3354 PWs) bands (ev): -9.1742 -9.1742 -9.0648 -9.0648 -8.4955 -8.4955 -8.3587 -8.3587 2.9794 2.9794 3.2328 3.2328 3.4936 3.4936 3.6941 3.6941 4.4135 4.4135 4.5770 4.5770 4.6203 4.6203 4.8842 4.8842 4.9693 4.9693 5.2037 5.2037 5.2664 5.2664 5.4712 5.4712 5.8313 5.8313 5.8563 5.8563 6.0467 6.0467 6.4329 6.4329 6.5218 6.5218 6.8191 6.8191 6.8904 6.8904 7.3755 7.3755 7.5448 7.5448 8.2505 8.2505 8.3036 8.3036 8.3976 8.3976 8.5703 8.5703 8.6748 8.6748 8.6922 8.6922 8.9289 8.9289 10.0086 10.0086 10.2150 10.2150 10.5019 10.5019 10.7303 10.7303 12.6678 12.6678 12.8256 12.8256 18.7129 18.7129 19.2726 19.2726 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0800 ( 3348 PWs) bands (ev): -9.1505 -9.1505 -9.0965 -9.0965 -8.4570 -8.4570 -8.3893 -8.3893 3.0133 3.0133 3.1281 3.1281 3.6404 3.6404 3.8159 3.8159 4.2259 4.2259 4.2820 4.2820 4.6648 4.6648 4.7877 4.7877 5.1956 5.1956 5.2333 5.2333 5.4180 5.4180 5.5496 5.5496 5.7450 5.7450 5.8270 5.8270 6.1614 6.1614 6.3843 6.3843 6.5634 6.5634 6.7921 6.7921 6.8551 6.8551 7.0699 7.0699 7.8420 7.8420 8.1024 8.1024 8.3661 8.3661 8.4018 8.4018 8.6068 8.6068 8.6595 8.6595 8.7311 8.7311 8.8535 8.8535 10.0945 10.0945 10.2274 10.2274 10.5003 10.5003 10.6430 10.6430 12.7173 12.7173 12.7960 12.7960 18.7912 18.7912 19.0336 19.0336 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 3375 PWs) bands (ev): -8.8679 -8.8679 -8.7527 -8.7527 -8.5205 -8.5205 -8.3913 -8.3913 3.0491 3.0491 3.2190 3.2190 3.2740 3.2740 3.5941 3.5941 4.1831 4.1831 4.4715 4.4715 4.6491 4.6491 4.8270 4.8270 4.9291 4.9291 5.0110 5.0110 5.1824 5.1824 5.5009 5.5009 5.5869 5.5869 5.8213 5.8213 6.3119 6.3119 6.4067 6.4067 6.5635 6.5635 6.7253 6.7253 6.8243 6.8243 7.3484 7.3484 7.7593 7.7593 8.1260 8.1260 8.2592 8.2592 8.3601 8.3601 8.4015 8.4015 8.8718 8.8718 8.9358 8.9358 9.1140 9.1140 10.3034 10.3034 10.5097 10.5097 10.5439 10.5439 10.7337 10.7337 13.1944 13.1944 13.4796 13.4796 18.0923 18.0923 18.3851 18.3851 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 0.9994 0.9994 0.0005 0.0005 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 = 0.2000 0.4619 0.0800 ( 3378 PWs) bands (ev): -8.8457 -8.8457 -8.7906 -8.7906 -8.4791 -8.4791 -8.4170 -8.4170 3.0219 3.0219 3.0643 3.0643 3.5471 3.5471 3.7181 3.7181 4.0673 4.0673 4.3073 4.3073 4.5345 4.5345 4.6559 4.6559 5.0072 5.0072 5.0808 5.0808 5.3883 5.3883 5.5317 5.5317 5.7007 5.7007 5.7906 5.7906 6.2713 6.2713 6.3608 6.3608 6.5940 6.5940 6.6963 6.6963 6.8808 6.8808 7.1512 7.1512 7.8983 7.8983 8.0511 8.0511 8.3104 8.3104 8.3596 8.3596 8.4688 8.4688 8.6869 8.6869 9.0540 9.0540 9.1090 9.1090 10.3691 10.3691 10.4751 10.4751 10.5664 10.5664 10.6639 10.6639 13.2732 13.2732 13.4153 13.4153 18.1605 18.1605 18.3066 18.3066 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 0.9332 0.9332 0.0058 0.0058 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 = 0.2000 0.5774-0.0000 ( 3376 PWs) bands (ev): -8.6946 -8.6946 -8.5824 -8.5824 -8.5748 -8.5748 -8.4580 -8.4580 2.9978 2.9978 3.0468 3.0468 3.3446 3.3446 3.6584 3.6584 4.1274 4.1274 4.4257 4.4257 4.5301 4.5301 4.7306 4.7306 4.8513 4.8513 5.1152 5.1152 5.2773 5.2773 5.4158 5.4158 5.5095 5.5095 5.8290 5.8290 6.2481 6.2481 6.4506 6.4506 6.6313 6.6313 6.8053 6.8053 6.8205 6.8205 7.3208 7.3208 7.7834 7.7834 8.0822 8.0822 8.1496 8.1496 8.2516 8.2516 8.4575 8.4575 8.7984 8.7984 9.0979 9.0979 9.1056 9.1056 10.5268 10.5268 10.5906 10.5906 10.6758 10.6758 10.7689 10.7689 14.0037 14.0037 14.0554 14.0554 16.8036 16.8036 16.8460 16.8460 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 0.0001 0.0001 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 = 0.2000 0.5774 0.0800 ( 3379 PWs) bands (ev): -8.6794 -8.6794 -8.6372 -8.6372 -8.5189 -8.5189 -8.4744 -8.4744 2.9672 2.9672 2.9819 2.9819 3.5300 3.5300 3.7443 3.7443 4.0343 4.0343 4.2804 4.2804 4.5105 4.5105 4.6448 4.6448 4.9152 4.9152 5.0306 5.0306 5.4428 5.4428 5.4853 5.4853 5.5735 5.5735 5.7239 5.7239 6.2974 6.2974 6.4392 6.4392 6.6552 6.6552 6.7451 6.7451 6.9007 6.9007 7.1675 7.1675 7.8984 7.8984 8.0386 8.0386 8.1702 8.1702 8.2395 8.2395 8.5017 8.5017 8.6897 8.6897 9.1212 9.1212 9.1348 9.1348 10.4963 10.4963 10.5839 10.5839 10.7002 10.7002 10.7776 10.7776 14.0197 14.0197 14.0457 14.0457 16.8112 16.8112 16.8328 16.8328 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 0.0012 0.0012 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 = 0.3000 0.5196-0.0000 ( 3414 PWs) bands (ev): -8.6740 -8.6740 -8.5606 -8.5606 -8.5542 -8.5542 -8.4363 -8.4363 3.2767 3.2767 3.3056 3.3056 3.4263 3.4263 3.5968 3.5968 3.9753 3.9753 4.0924 4.0924 4.4871 4.4871 4.5417 4.5417 4.7659 4.7659 5.2730 5.2730 5.3463 5.3463 5.4587 5.4587 5.6956 5.6956 5.9470 5.9470 6.2480 6.2480 6.2916 6.2916 6.4432 6.4432 6.5721 6.5721 6.5887 6.5887 7.3544 7.3544 7.8711 7.8711 7.9789 7.9789 8.1255 8.1255 8.1724 8.1724 8.5585 8.5585 8.8059 8.8059 9.1055 9.1055 9.1841 9.1841 10.4789 10.4789 10.5726 10.5726 10.6009 10.6009 10.6551 10.6551 14.7225 14.7225 14.8915 14.8915 17.0557 17.0557 17.0689 17.0689 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 0.0043 0.0043 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 = 0.3000 0.5196 0.0800 ( 3379 PWs) bands (ev): -8.6587 -8.6587 -8.6162 -8.6162 -8.4975 -8.4975 -8.4527 -8.4527 3.2097 3.2097 3.2118 3.2118 3.6135 3.6135 3.7508 3.7508 3.9848 3.9848 4.0507 4.0507 4.3167 4.3167 4.3430 4.3430 4.9472 4.9472 5.2087 5.2087 5.4813 5.4813 5.5291 5.5291 5.7206 5.7206 5.8313 5.8313 6.2184 6.2184 6.2578 6.2578 6.3888 6.3888 6.5160 6.5160 6.8624 6.8624 7.2219 7.2219 7.8939 7.8939 7.9847 7.9847 8.1347 8.1347 8.1672 8.1672 8.5792 8.5792 8.7282 8.7282 9.1664 9.1664 9.1969 9.1969 10.4184 10.4184 10.4772 10.4772 10.6699 10.6699 10.7138 10.7138 14.7675 14.7675 14.8521 14.8521 17.0585 17.0585 17.0685 17.0685 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 0.2715 0.2715 0.0050 0.0050 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 0.1155-0.0800 ( 3332 PWs) bands (ev): -9.9726 -9.9726 -9.9229 -9.9229 -8.5180 -8.5180 -8.4387 -8.4387 2.4864 2.4864 2.9799 2.9799 4.1409 4.1409 4.1765 4.1765 4.4651 4.4651 4.5032 4.5032 4.5547 4.5547 4.5674 4.5674 5.5341 5.5341 5.5743 5.5743 5.6664 5.6664 6.0254 6.0254 6.0963 6.0963 6.1044 6.1044 6.2694 6.2694 6.2999 6.2999 6.4420 6.4420 6.5911 6.5911 7.2207 7.2207 7.4039 7.4039 7.4598 7.4598 7.5944 7.5944 8.1667 8.1667 8.2375 8.2375 8.3195 8.3195 8.4281 8.4281 8.6330 8.6330 8.8781 8.8781 10.8300 10.8300 10.9397 10.9397 11.0919 11.0919 11.1676 11.1676 11.7354 11.7354 12.2647 12.2647 15.4653 15.4653 16.1306 16.1306 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 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 0.2309-0.0800 ( 3334 PWs) bands (ev): -9.7039 -9.7039 -9.6530 -9.6530 -8.4865 -8.4865 -8.4113 -8.4113 2.7197 2.7197 3.1298 3.1298 3.7905 3.7905 3.8255 3.8255 4.5956 4.5956 4.6781 4.6781 4.8422 4.8422 4.8989 4.8989 5.1269 5.1269 5.4025 5.4025 5.5562 5.5562 5.7910 5.7910 6.0274 6.0274 6.2696 6.2696 6.3507 6.3507 6.4322 6.4322 6.6032 6.6032 6.6952 6.6952 6.9233 6.9233 6.9924 6.9924 7.0945 7.0945 7.3099 7.3099 8.2138 8.2138 8.2592 8.2592 8.5752 8.5752 8.6290 8.6290 8.7118 8.7118 8.8928 8.8928 10.1785 10.1785 10.4078 10.4078 10.9868 10.9868 11.0661 11.0661 12.0656 12.0656 12.4914 12.4914 16.5642 16.5642 17.0920 17.0920 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 0.4495 0.4495 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 0.3464-0.0800 ( 3340 PWs) bands (ev): -9.3316 -9.3316 -9.2786 -9.2786 -8.4664 -8.4664 -8.3963 -8.3963 2.9024 2.9024 3.0835 3.0835 3.5389 3.5389 3.8393 3.8393 4.3075 4.3075 4.5227 4.5227 4.7256 4.7256 4.8220 4.8220 4.9012 4.9012 4.9357 4.9357 5.6499 5.6499 5.8046 5.8046 5.9693 5.9693 6.1168 6.1168 6.4924 6.4924 6.5474 6.5474 6.7758 6.7758 6.8120 6.8120 7.0080 7.0080 7.1830 7.1830 7.4967 7.4967 7.6370 7.6370 8.2315 8.2315 8.2674 8.2674 8.5548 8.5548 8.6009 8.6009 8.6817 8.6817 8.7633 8.7633 9.7242 9.7242 10.1116 10.1116 10.9579 10.9579 11.0415 11.0415 12.2949 12.2949 12.6604 12.6604 17.8844 17.8844 18.2301 18.2301 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 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 0.4619-0.0800 ( 3360 PWs) bands (ev): -8.9613 -8.9613 -8.9061 -8.9061 -8.4973 -8.4973 -8.4331 -8.4331 2.7551 2.7551 2.8030 2.8030 3.4584 3.4584 3.7413 3.7413 4.0623 4.0623 4.3557 4.3557 4.7050 4.7050 4.7210 4.7210 4.8372 4.8372 4.9374 4.9374 5.6343 5.6343 5.6904 5.6904 5.7618 5.7618 5.9964 5.9964 6.3144 6.3144 6.7031 6.7031 6.8984 6.8984 7.0975 7.0975 7.2456 7.2456 7.2858 7.2858 7.7996 7.7996 8.0608 8.0608 8.3495 8.3495 8.3938 8.3938 8.4446 8.4446 8.5445 8.5445 8.7461 8.7461 8.7748 8.7748 10.0437 10.0437 10.2642 10.2642 11.0002 11.0002 11.0876 11.0876 12.4251 12.4251 12.7375 12.7375 17.5759 17.5759 17.8670 17.8670 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 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 =-0.1000 0.2887-0.0800 ( 3342 PWs) bands (ev): -9.4690 -9.4690 -9.4169 -9.4169 -8.4677 -8.4677 -8.3957 -8.3957 2.8781 2.8781 3.1500 3.1500 3.6504 3.6504 3.8337 3.8337 4.4890 4.4890 4.6374 4.6374 4.7555 4.7555 4.9159 4.9159 5.0729 5.0729 5.1990 5.1990 5.5188 5.5188 5.7407 5.7407 5.7867 5.7867 6.0599 6.0599 6.3681 6.3681 6.4209 6.4209 6.6739 6.6739 6.7510 6.7510 6.9367 6.9367 7.0974 7.0974 7.4077 7.4077 7.4220 7.4220 8.2684 8.2684 8.2840 8.2840 8.5798 8.5798 8.6206 8.6206 8.7802 8.7802 8.8460 8.8460 9.9874 9.9874 10.2578 10.2578 10.7292 10.7292 10.8768 10.8768 12.3231 12.3231 12.6188 12.6188 17.4909 17.4909 17.8962 17.8962 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 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 =-0.1000 0.4041-0.0800 ( 3350 PWs) bands (ev): -9.0984 -9.0984 -9.0440 -9.0440 -8.4682 -8.4682 -8.4014 -8.4014 2.9234 2.9234 3.0202 3.0202 3.5157 3.5157 3.7943 3.7943 4.1404 4.1404 4.3079 4.3079 4.7300 4.7300 4.8150 4.8150 4.9593 4.9593 4.9775 4.9775 5.5230 5.5230 5.7136 5.7136 5.8314 5.8314 5.8899 5.8899 6.3791 6.3791 6.4947 6.4947 6.7632 6.7632 6.8609 6.8609 6.9831 6.9831 7.1071 7.1071 7.8102 7.8102 8.0746 8.0746 8.3603 8.3603 8.4150 8.4150 8.5355 8.5355 8.6071 8.6071 8.7180 8.7180 8.7800 8.7800 9.8897 9.8897 10.2026 10.2026 10.7662 10.7662 10.9001 10.9001 12.5526 12.5526 12.7999 12.7999 18.6642 18.6642 18.7001 18.7001 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 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 =-0.1000 0.5196-0.0800 ( 3366 PWs) bands (ev): -8.7934 -8.7934 -8.7400 -8.7400 -8.5274 -8.5274 -8.4690 -8.4690 2.7397 2.7397 2.7568 2.7568 3.4832 3.4832 3.7265 3.7265 4.0461 4.0461 4.3733 4.3733 4.7318 4.7318 4.7556 4.7556 4.8447 4.8447 4.9210 4.9210 5.4606 5.4606 5.6366 5.6366 5.6977 5.6977 5.7627 5.7627 6.2939 6.2939 6.6173 6.6173 6.8959 6.8959 6.9902 6.9902 7.1566 7.1566 7.2256 7.2256 7.8793 7.8793 8.0923 8.0923 8.2652 8.2652 8.3299 8.3299 8.4303 8.4303 8.6011 8.6011 8.9362 8.9362 8.9905 8.9905 10.4914 10.4914 10.5192 10.5192 10.8667 10.8667 10.9639 10.9639 12.8404 12.8404 13.0235 13.0235 16.9168 16.9168 17.1375 17.1375 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 0.0018 0.0018 0.0002 0.0002 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 =-0.2000 0.4619-0.0800 ( 3378 PWs) bands (ev): -8.8457 -8.8457 -8.7906 -8.7906 -8.4791 -8.4791 -8.4170 -8.4170 3.0219 3.0219 3.0643 3.0643 3.5471 3.5471 3.7181 3.7181 4.0673 4.0673 4.3073 4.3073 4.5345 4.5345 4.6559 4.6559 5.0072 5.0072 5.0808 5.0808 5.3883 5.3883 5.5317 5.5317 5.7007 5.7007 5.7906 5.7906 6.2713 6.2713 6.3608 6.3608 6.5940 6.5940 6.6963 6.6963 6.8808 6.8808 7.1512 7.1512 7.8983 7.8983 8.0511 8.0511 8.3104 8.3104 8.3596 8.3596 8.4688 8.4688 8.6869 8.6869 9.0540 9.0540 9.1090 9.1090 10.3691 10.3691 10.4751 10.4751 10.5664 10.5664 10.6639 10.6639 13.2732 13.2732 13.4153 13.4153 18.1605 18.1605 18.3066 18.3066 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 0.9332 0.9332 0.0058 0.0058 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 10.4050 ev ! total energy = -499.11126548 Ry Harris-Foulkes estimate = -499.11126548 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.97064124 Ry hartree contribution = 122.80908004 Ry xc contribution = -157.56045877 Ry ewald contribution = -356.38895173 Ry smearing contrib. (-TS) = -0.00029377 Ry convergence has been achieved in 19 iterations Writing output data file NiAgO2.save init_run : 2.30s CPU 3.33s WALL ( 1 calls) electrons : 100.82s CPU 102.53s WALL ( 1 calls) Called by init_run: wfcinit : 1.83s CPU 1.87s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 85.62s CPU 87.09s WALL ( 19 calls) sum_band : 13.66s CPU 13.84s WALL ( 19 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 20 calls) v_h : 0.01s CPU 0.00s WALL ( 20 calls) v_xc : 0.04s CPU 0.05s WALL ( 20 calls) newd : 1.48s CPU 1.49s WALL ( 20 calls) mix_rho : 0.04s CPU 0.04s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 1404 calls) cegterg : 82.25s CPU 83.40s WALL ( 684 calls) Called by sum_band: sum_band:bec : 3.43s CPU 3.43s WALL ( 684 calls) addusdens : 0.90s CPU 0.90s WALL ( 19 calls) Called by *egterg: h_psi : 44.80s CPU 45.68s WALL ( 2392 calls) s_psi : 7.82s CPU 7.92s WALL ( 2392 calls) g_psi : 0.05s CPU 0.10s WALL ( 1672 calls) cdiaghg : 22.45s CPU 22.74s WALL ( 2356 calls) cegterg:over : 2.96s CPU 2.91s WALL ( 1672 calls) cegterg:upda : 2.01s CPU 1.97s WALL ( 1672 calls) cegterg:last : 0.92s CPU 0.89s WALL ( 684 calls) cdiaghg:chol : 1.30s CPU 1.32s WALL ( 2356 calls) cdiaghg:inve : 0.85s CPU 0.88s WALL ( 2356 calls) cdiaghg:para : 1.62s CPU 1.60s WALL ( 4712 calls) Called by h_psi: h_psi:vloc : 35.14s CPU 35.97s WALL ( 2392 calls) h_psi:vnl : 9.51s CPU 9.57s WALL ( 2392 calls) add_vuspsi : 5.26s CPU 5.21s WALL ( 2392 calls) General routines calbec : 5.86s CPU 6.01s WALL ( 3076 calls) fft : 0.11s CPU 0.11s WALL ( 604 calls) ffts : 0.02s CPU 0.02s WALL ( 156 calls) fftw : 39.57s CPU 40.60s WALL ( 650616 calls) interpolate : 0.05s CPU 0.05s WALL ( 156 calls) Parallel routines fft_scatter : 17.17s CPU 17.59s WALL ( 651376 calls) PWSCF : 1m47.38s CPU 1m51.62s WALL This run was terminated on: 18:24:24 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=