Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:51 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 32 14 4 1440 402 66 Max 33 15 5 1447 426 73 Sum 1177 505 149 51939 14877 2469 bravais-lattice index = 14 lattice parameter (alat) = 5.8160 a.u. unit-cell volume = 341.3425 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 433.0000 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)= 5.816010 celldm(2)= 1.000000 celldm(3)= 1.735062 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.735062 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.576348 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8675309 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8675309 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8675309 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8675309 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8675309 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8675309 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8675309 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8675309 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1152697), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2305393), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0098765 k( 5) = ( 0.0000000 0.1111111 0.1152697), wk = 0.0197531 k( 6) = ( 0.0000000 0.1111111 0.2305393), wk = 0.0197531 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0098765 k( 8) = ( 0.0000000 0.2222222 0.1152697), wk = 0.0197531 k( 9) = ( 0.0000000 0.2222222 0.2305393), wk = 0.0197531 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0098765 k( 11) = ( 0.0000000 0.3333333 0.1152697), wk = 0.0197531 k( 12) = ( 0.0000000 0.3333333 0.2305393), wk = 0.0197531 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0098765 k( 14) = ( 0.0000000 0.4444444 0.1152697), wk = 0.0197531 k( 15) = ( 0.0000000 0.4444444 0.2305393), wk = 0.0197531 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0098765 k( 17) = ( 0.1111111 0.1111111 0.1152697), wk = 0.0197531 k( 18) = ( 0.1111111 0.1111111 0.2305393), wk = 0.0197531 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0197531 k( 20) = ( 0.1111111 0.2222222 0.1152697), wk = 0.0395062 k( 21) = ( 0.1111111 0.2222222 0.2305393), wk = 0.0395062 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0197531 k( 23) = ( 0.1111111 0.3333333 0.1152697), wk = 0.0395062 k( 24) = ( 0.1111111 0.3333333 0.2305393), wk = 0.0395062 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0197531 k( 26) = ( 0.1111111 0.4444444 0.1152697), wk = 0.0395062 k( 27) = ( 0.1111111 0.4444444 0.2305393), wk = 0.0395062 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0098765 k( 29) = ( 0.2222222 0.2222222 0.1152697), wk = 0.0197531 k( 30) = ( 0.2222222 0.2222222 0.2305393), wk = 0.0197531 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0197531 k( 32) = ( 0.2222222 0.3333333 0.1152697), wk = 0.0395062 k( 33) = ( 0.2222222 0.3333333 0.2305393), wk = 0.0395062 k( 34) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0197531 k( 35) = ( 0.2222222 0.4444444 0.1152697), wk = 0.0395062 k( 36) = ( 0.2222222 0.4444444 0.2305393), wk = 0.0395062 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0098765 k( 38) = ( 0.3333333 0.3333333 0.1152697), wk = 0.0197531 k( 39) = ( 0.3333333 0.3333333 0.2305393), wk = 0.0197531 k( 40) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0197531 k( 41) = ( 0.3333333 0.4444444 0.1152697), wk = 0.0395062 k( 42) = ( 0.3333333 0.4444444 0.2305393), wk = 0.0395062 k( 43) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0098765 k( 44) = ( 0.4444444 0.4444444 0.1152697), wk = 0.0197531 k( 45) = ( 0.4444444 0.4444444 0.2305393), wk = 0.0197531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0098765 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0197531 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0197531 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0098765 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0197531 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0197531 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0098765 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0197531 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0197531 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0098765 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0197531 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0197531 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0098765 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0197531 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0197531 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0197531 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0395062 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0395062 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0197531 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0395062 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0395062 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0197531 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0395062 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0395062 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0098765 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0197531 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0197531 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0197531 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0395062 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0395062 k( 34) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0197531 k( 35) = ( 0.2222222 0.4444444 0.2000000), wk = 0.0395062 k( 36) = ( 0.2222222 0.4444444 0.4000000), wk = 0.0395062 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0098765 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0197531 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0197531 k( 40) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0197531 k( 41) = ( 0.3333333 0.4444444 0.2000000), wk = 0.0395062 k( 42) = ( 0.3333333 0.4444444 0.4000000), wk = 0.0395062 k( 43) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0098765 k( 44) = ( 0.4444444 0.4444444 0.2000000), wk = 0.0197531 k( 45) = ( 0.4444444 0.4444444 0.4000000), wk = 0.0197531 Dense grid: 51939 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 14877 G-vectors FFT dimensions: ( 25, 25, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 108, 40) NL pseudopotentials 0.08 Mb ( 54, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1442) G-vector shells 0.01 Mb ( 695) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 108, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 31.99965, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 20.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 4.5 secs total energy = -194.48174994 Ry Harris-Foulkes estimate = -195.06028645 Ry estimated scf accuracy < 0.78556585 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 3.6 total cpu time spent up to now is 7.6 secs total energy = -194.55050308 Ry Harris-Foulkes estimate = -195.36088755 Ry estimated scf accuracy < 1.92689550 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 3.6 total cpu time spent up to now is 10.0 secs total energy = -194.90687390 Ry Harris-Foulkes estimate = -194.90802739 Ry estimated scf accuracy < 0.00635250 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 4.6 total cpu time spent up to now is 13.9 secs total energy = -194.93628592 Ry Harris-Foulkes estimate = -194.94029017 Ry estimated scf accuracy < 0.01080675 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 1.4 total cpu time spent up to now is 15.6 secs total energy = -194.93710589 Ry Harris-Foulkes estimate = -194.93742362 Ry estimated scf accuracy < 0.00068356 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 3.4 total cpu time spent up to now is 18.9 secs total energy = -194.93785537 Ry Harris-Foulkes estimate = -194.93801188 Ry estimated scf accuracy < 0.00076887 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 1.0 total cpu time spent up to now is 20.5 secs total energy = -194.93777143 Ry Harris-Foulkes estimate = -194.93787561 Ry estimated scf accuracy < 0.00031168 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-07, avg # of iterations = 3.0 total cpu time spent up to now is 22.8 secs total energy = -194.93783568 Ry Harris-Foulkes estimate = -194.93783554 Ry estimated scf accuracy < 0.00000079 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 4.0 total cpu time spent up to now is 26.3 secs total energy = -194.93783746 Ry Harris-Foulkes estimate = -194.93783908 Ry estimated scf accuracy < 0.00000383 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 3.0 total cpu time spent up to now is 28.9 secs total energy = -194.93783818 Ry Harris-Foulkes estimate = -194.93783820 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 3.1 total cpu time spent up to now is 31.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1839 PWs) bands (ev): -8.8619 -8.8619 -7.3713 -7.3713 2.2364 2.2364 4.5921 4.5921 4.7226 4.7226 7.4835 7.4835 7.5246 7.5246 7.6858 7.6858 8.1918 8.1918 8.3256 8.3256 8.9375 8.9375 10.5884 10.5884 10.7690 10.7690 10.7800 10.7800 11.6004 11.6004 11.6875 11.6875 14.1294 14.1294 15.1072 15.1072 15.4145 15.4145 17.2336 17.2336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1153 ( 1854 PWs) bands (ev): -8.7433 -8.7433 -7.5455 -7.5455 2.6314 2.6314 4.6370 4.6370 4.7572 4.7572 6.8247 6.8247 7.3473 7.3473 7.4824 7.4824 7.8510 7.8510 8.3832 8.3832 9.5208 9.5208 10.5605 10.5605 10.9201 10.9201 10.9265 10.9265 11.5409 11.5409 11.7274 11.7274 14.6032 14.6032 14.8752 14.8752 15.1587 15.1587 17.2981 17.2981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2305 ( 1850 PWs) bands (ev): -8.4140 -8.4140 -7.9614 -7.9614 3.6914 3.6914 4.6973 4.6973 4.8128 4.8128 5.2601 5.2601 7.1246 7.1246 7.1853 7.1853 8.1382 8.1382 8.3869 8.3869 9.8664 9.8664 10.1892 10.1892 11.0038 11.0038 11.0285 11.0285 11.8624 11.8624 12.0351 12.0351 14.4836 14.4836 14.6347 14.6347 15.7170 15.7170 16.8101 16.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.0000 ( 1849 PWs) bands (ev): -8.7898 -8.7898 -7.4090 -7.4090 2.3861 2.3861 4.6257 4.6257 4.7560 4.7560 6.7251 6.7251 7.4862 7.4862 7.8632 7.8632 8.1149 8.1149 8.7786 8.7786 9.0594 9.0594 10.5899 10.5899 10.7378 10.7378 10.8136 10.8136 11.5601 11.5601 11.7317 11.7317 14.3719 14.3719 14.9842 14.9842 15.3072 15.3072 17.7518 17.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.1153 ( 1856 PWs) bands (ev): -8.6792 -8.6792 -7.5670 -7.5670 2.7421 2.7421 4.6611 4.6611 4.7763 4.7763 6.6846 6.6846 6.9368 6.9368 7.3883 7.3883 8.1126 8.1126 8.7270 8.7270 9.5876 9.5876 10.5398 10.5398 10.8427 10.8427 10.9613 10.9613 11.5557 11.5557 11.6958 11.6958 14.5197 14.5197 15.0050 15.0050 15.1427 15.1427 17.6581 17.6581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.2305 ( 1865 PWs) bands (ev): -8.3760 -8.3760 -7.9443 -7.9443 3.6394 3.6394 4.6882 4.6882 4.7801 4.7801 5.5978 5.5978 6.6054 6.6054 7.2199 7.2199 8.2964 8.2964 8.6186 8.6186 9.9561 9.9561 10.3459 10.3459 10.8763 10.8763 10.9884 10.9884 11.8015 11.8015 11.9483 11.9483 14.1520 14.1520 14.6844 14.6844 16.0295 16.0295 17.0821 17.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222-0.0000 ( 1869 PWs) bands (ev): -8.6023 -8.6023 -7.5038 -7.5038 2.7834 2.7834 4.7375 4.7375 4.8666 4.8666 5.6982 5.6982 7.2439 7.2439 7.7678 7.7678 8.1399 8.1399 9.2657 9.2657 9.5785 9.5785 10.5452 10.5452 10.7961 10.7961 10.9424 10.9424 11.5181 11.5181 11.8251 11.8251 14.6748 14.6748 15.0443 15.0443 15.1275 15.1275 18.9422 18.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.1153 ( 1869 PWs) bands (ev): -8.5221 -8.5221 -7.6111 -7.6111 3.0211 3.0211 4.7508 4.7508 4.8901 4.8901 5.6598 5.6598 7.0393 7.0393 7.3072 7.3072 8.2943 8.2943 9.4196 9.4196 9.7363 9.7363 10.4355 10.4355 10.8512 10.8512 11.0290 11.0290 11.4832 11.4832 11.7276 11.7276 14.2288 14.2288 15.0373 15.0373 15.6543 15.6543 18.2232 18.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.2305 ( 1867 PWs) bands (ev): -8.3283 -8.3283 -7.8477 -7.8477 3.5127 3.5127 4.7346 4.7346 5.0322 5.0322 5.5820 5.5820 6.0707 6.0707 7.3933 7.3933 8.4281 8.4281 9.3298 9.3298 10.0417 10.0417 10.4524 10.4524 10.8265 10.8265 10.8868 10.8868 11.6375 11.6375 11.7563 11.7563 13.6212 13.6212 14.9407 14.9407 16.6278 16.6278 17.5523 17.5523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 1859 PWs) bands (ev): -8.3797 -8.3797 -7.6102 -7.6102 3.2773 3.2773 4.7504 4.7504 4.9063 4.9063 5.1558 5.1558 6.9919 6.9919 7.1252 7.1252 8.4806 8.4806 9.5961 9.5961 10.0061 10.0061 10.4717 10.4717 10.8957 10.8957 11.3585 11.3585 11.6600 11.6600 12.0457 12.0457 14.5581 14.5581 14.9343 14.9343 15.6754 15.6754 18.1378 18.1378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1153 ( 1864 PWs) bands (ev): -8.3650 -8.3650 -7.6299 -7.6299 3.3477 3.3477 4.7035 4.7035 4.8362 4.8362 5.2732 5.2732 6.8829 6.8829 7.2258 7.2258 8.4976 8.4976 9.6244 9.6244 9.9936 9.9936 10.4232 10.4232 10.9642 10.9642 11.3483 11.3483 11.5144 11.5144 11.9294 11.9294 14.0248 14.0248 15.0393 15.0393 16.3053 16.3053 18.0389 18.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2305 ( 1865 PWs) bands (ev): -8.3395 -8.3395 -7.6633 -7.6633 3.4731 3.4731 4.5987 4.5987 4.7380 4.7380 5.6486 5.6486 6.3428 6.3428 7.6322 7.6322 8.5277 8.5277 9.5772 9.5772 9.9659 9.9659 10.4676 10.4676 10.7747 10.7747 11.4016 11.4016 11.4806 11.4806 11.7798 11.7798 13.3924 13.3924 15.2073 15.2073 17.1627 17.1627 17.8057 17.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-0.0000 ( 1876 PWs) bands (ev): -8.2283 -8.2283 -7.6793 -7.6793 3.6593 3.6593 4.2192 4.2192 4.9977 4.9977 5.5541 5.5541 6.4411 6.4411 6.8423 6.8423 8.7484 8.7484 9.8454 9.8454 9.9975 9.9975 10.4857 10.4857 10.9769 10.9769 11.3559 11.3559 11.8351 11.8351 12.8791 12.8791 14.5253 14.5253 14.8141 14.8141 16.1049 16.1049 17.2893 17.2893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.1153 ( 1868 PWs) bands (ev): -8.2882 -8.2882 -7.6101 -7.6101 3.6009 3.6009 4.1770 4.1770 4.8641 4.8641 5.6666 5.6666 6.5317 6.5317 7.1874 7.1874 8.6966 8.6966 9.7475 9.7475 9.9172 9.9172 10.4932 10.4932 10.9551 10.9551 11.2922 11.2922 11.5347 11.5347 12.8545 12.8545 14.2296 14.2296 15.0599 15.0599 16.3394 16.3394 17.6029 17.6029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.2305 ( 1868 PWs) bands (ev): -8.3651 -8.3651 -7.5180 -7.5180 3.5142 3.5142 4.1123 4.1123 4.6924 4.6924 5.8737 5.8737 6.6665 6.6665 7.8242 7.8242 8.5753 8.5753 9.5324 9.5324 9.7991 9.7991 10.4207 10.4207 10.6601 10.6601 11.2351 11.2351 11.3601 11.3601 12.8002 12.8002 13.9397 13.9397 15.3757 15.3757 16.4843 16.4843 18.2618 18.2618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111-0.0000 ( 1853 PWs) bands (ev): -8.7175 -8.7175 -7.4461 -7.4461 2.5382 2.5382 4.6002 4.6002 4.8475 4.8475 6.6138 6.6138 6.8156 6.8156 8.0640 8.0640 8.2954 8.2954 8.9767 8.9767 9.1777 9.1777 10.5061 10.5061 10.7237 10.7237 10.8749 10.8749 11.4799 11.4799 11.8140 11.8140 14.5922 14.5922 14.8588 14.8588 15.2406 15.2406 18.2386 18.2386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.1153 ( 1866 PWs) bands (ev): -8.6138 -8.6138 -7.5901 -7.5901 2.8609 2.8609 4.5808 4.5808 4.8971 4.8971 6.6167 6.6167 6.7835 6.7835 7.0554 7.0554 8.4982 8.4982 8.8553 8.8553 9.6368 9.6368 10.5146 10.5146 10.7730 10.7730 11.0056 11.0056 11.5133 11.5133 11.7178 11.7178 14.5005 14.5005 14.8035 14.8035 15.4082 15.4082 17.9612 17.9612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.2305 ( 1865 PWs) bands (ev): -8.3283 -8.3283 -7.9389 -7.9389 3.6648 3.6648 4.3966 4.3966 5.0858 5.0858 5.8014 5.8014 6.6310 6.6310 6.7314 6.7314 8.5689 8.5689 8.6981 8.6981 10.0989 10.0989 10.3800 10.3800 10.8109 10.8109 10.9380 10.9380 11.7440 11.7440 11.8733 11.8733 14.2140 14.2140 14.3951 14.3951 16.3251 16.3251 17.3048 17.3048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222-0.0000 ( 1870 PWs) bands (ev): -8.5297 -8.5297 -7.5394 -7.5394 2.9430 2.9430 4.6305 4.6305 5.0352 5.0352 5.6755 5.6755 6.6241 6.6241 7.8229 7.8229 8.5348 8.5348 9.3833 9.3833 9.6233 9.6233 10.4650 10.4650 10.6963 10.6963 11.0199 11.0199 11.4180 11.4180 11.9046 11.9046 14.4941 14.4941 15.0982 15.0982 15.2995 15.2995 19.2092 19.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.1153 ( 1861 PWs) bands (ev): -8.4529 -8.4529 -7.6390 -7.6390 3.1607 3.1607 4.5687 4.5687 5.0951 5.0951 5.6846 5.6846 6.7063 6.7063 7.1569 7.1569 8.6750 8.6750 9.4741 9.4741 9.7255 9.7255 10.4416 10.4416 10.7823 10.7823 11.0528 11.0528 11.4117 11.4117 11.7750 11.7750 14.2324 14.2324 14.8158 14.8158 15.9348 15.9348 18.3896 18.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.2305 ( 1856 PWs) bands (ev): -8.2608 -8.2608 -7.8673 -7.8673 3.6251 3.6251 4.3998 4.3998 5.3527 5.3527 5.6865 5.6865 6.1678 6.1678 6.8767 6.8767 8.7047 8.7047 9.3803 9.3803 10.0416 10.0416 10.4913 10.4913 10.7545 10.7545 10.9155 10.9155 11.5849 11.5849 11.7224 11.7224 13.7756 13.7756 14.6482 14.6482 16.8634 16.8634 17.7005 17.7005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333-0.0000 ( 1846 PWs) bands (ev): -8.3068 -8.3068 -7.6442 -7.6442 3.4456 3.4456 4.6974 4.6974 4.8148 4.8148 5.3376 5.3376 6.4812 6.4812 7.2438 7.2438 8.7775 8.7775 9.7015 9.7015 9.9727 9.9727 10.3942 10.3942 10.8698 10.8698 11.2598 11.2598 11.7041 11.7041 12.0242 12.0242 14.2806 14.2806 15.0157 15.0157 15.9435 15.9435 18.3067 18.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.1153 ( 1859 PWs) bands (ev): -8.2927 -8.2927 -7.6621 -7.6621 3.5073 3.5073 4.5983 4.5983 4.8201 4.8201 5.4270 5.4270 6.6977 6.6977 7.0068 7.0068 8.7738 8.7738 9.7212 9.7212 9.9545 9.9545 10.4155 10.4155 10.9376 10.9376 11.2123 11.2123 11.5469 11.5469 11.9411 11.9411 14.0514 14.0514 14.8671 14.8671 16.5310 16.5310 18.1771 18.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.2305 ( 1862 PWs) bands (ev): -8.2682 -8.2682 -7.6927 -7.6927 3.6140 3.6140 4.4573 4.4573 4.8115 4.8115 5.7414 5.7414 6.4288 6.4288 7.1211 7.1211 8.7556 8.7556 9.7183 9.7183 9.9250 9.9250 10.4649 10.4649 10.7447 10.7447 11.3195 11.3195 11.4411 11.4411 11.8376 11.8376 13.5633 13.5633 14.9649 14.9649 17.2777 17.2777 17.9440 17.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 1855 PWs) bands (ev): -8.1550 -8.1550 -7.7122 -7.7122 3.8315 3.8315 4.2121 4.2121 4.8807 4.8807 5.6827 5.6827 6.3822 6.3822 6.6260 6.6260 8.9775 8.9775 9.9046 9.9046 10.0037 10.0037 10.3898 10.3898 10.9374 10.9374 11.2974 11.2974 11.7543 11.7543 12.9187 12.9187 14.1800 14.1800 14.9782 14.9782 16.3152 16.3152 17.6534 17.6534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.1153 ( 1860 PWs) bands (ev): -8.2182 -8.2182 -7.6408 -7.6408 3.7691 3.7691 4.1988 4.1988 4.7625 4.7625 5.7323 5.7323 6.5982 6.5982 6.8107 6.8107 8.8989 8.8989 9.8020 9.8020 9.9589 9.9589 10.4501 10.4501 10.9374 10.9374 11.1815 11.1815 11.4991 11.4991 12.8926 12.8926 14.1777 14.1777 14.9510 14.9510 16.4861 16.4861 17.9479 17.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.2305 ( 1868 PWs) bands (ev): -8.2958 -8.2958 -7.5498 -7.5498 3.6719 3.6719 4.1837 4.1837 4.6122 4.6122 5.8334 5.8334 6.7629 6.7629 7.3128 7.3128 8.7523 8.7523 9.6839 9.6839 9.8306 9.8306 10.4223 10.4223 10.6495 10.6495 11.1986 11.1986 11.3145 11.3145 12.8427 12.8427 14.0038 14.0038 15.1598 15.1598 16.5788 16.5788 18.4040 18.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222-0.0000 ( 1851 PWs) bands (ev): -8.3411 -8.3411 -7.6290 -7.6290 3.3695 3.3695 4.5793 4.5793 5.2780 5.2780 5.5679 5.5679 5.6867 5.6867 7.7969 7.7969 8.9996 8.9996 9.5532 9.5532 9.8751 9.8751 10.3500 10.3500 10.7089 10.7089 11.0239 11.0239 11.3710 11.3710 11.9530 11.9530 14.1046 14.1046 15.1010 15.1010 15.9031 15.9031 19.1044 19.1044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.1153 ( 1861 PWs) bands (ev): -8.2794 -8.2794 -7.7032 -7.7032 3.5199 3.5199 4.4502 4.4502 5.3200 5.3200 5.7092 5.7092 5.7873 5.7873 7.2538 7.2538 9.1810 9.1810 9.5267 9.5267 9.8706 9.8706 10.4348 10.4348 10.8063 10.8063 10.9827 10.9827 11.3639 11.3639 11.8054 11.8054 14.0847 14.0847 14.7103 14.7103 16.4639 16.4639 18.5850 18.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.2305 ( 1858 PWs) bands (ev): -8.1143 -8.1143 -7.8882 -7.8882 3.8450 3.8450 4.2055 4.2055 5.5947 5.5947 5.8693 5.8693 5.9685 5.9685 6.3754 6.3754 9.2490 9.2490 9.4843 9.4843 9.9487 9.9487 10.5182 10.5182 10.7467 10.7467 10.9444 10.9444 11.4965 11.4965 11.6616 11.6616 13.9974 13.9974 14.3520 14.3520 17.2684 17.2684 17.9487 17.9487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333-0.0000 ( 1852 PWs) bands (ev): -8.1175 -8.1175 -7.7296 -7.7296 3.8947 3.8947 4.6060 4.6060 4.7568 4.7568 5.5055 5.5055 5.6763 5.6763 7.4308 7.4308 9.2258 9.2258 9.6903 9.6903 10.1471 10.1471 10.2678 10.2678 10.7872 10.7872 11.1632 11.1632 11.7807 11.7807 11.9537 11.9537 13.7955 13.7955 15.1358 15.1358 16.5045 16.5045 18.6874 18.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.1153 ( 1851 PWs) bands (ev): -8.1055 -8.1055 -7.7430 -7.7430 3.9315 3.9315 4.4433 4.4433 4.8608 4.8608 5.5921 5.5921 5.8766 5.8766 7.1098 7.1098 9.2161 9.2161 9.6818 9.6818 10.1329 10.1329 10.3872 10.3872 10.8304 10.8304 11.1240 11.1240 11.5872 11.5872 11.9459 11.9459 13.9189 13.9189 14.7936 14.7936 16.9328 16.9328 18.4653 18.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.2305 ( 1855 PWs) bands (ev): -8.0841 -8.0841 -7.7669 -7.7669 3.9653 3.9653 4.3107 4.3107 5.0041 5.0041 5.8189 5.8189 6.1602 6.1602 6.5310 6.5310 9.2237 9.2237 9.6512 9.6512 10.0411 10.0411 10.4561 10.4561 10.7876 10.7876 11.1957 11.1957 11.4682 11.4682 11.9194 11.9194 13.8859 13.8859 14.6007 14.6007 17.4709 17.4709 18.1019 18.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444-0.0000 ( 1851 PWs) bands (ev): -7.9659 -7.9659 -7.7942 -7.7942 4.1127 4.1127 4.3711 4.3711 4.7539 4.7539 5.4607 5.4607 5.9899 5.9899 6.9435 6.9435 9.3044 9.3044 9.8643 9.8643 10.0629 10.0629 10.3072 10.3072 10.9023 10.9023 11.1882 11.1882 11.5708 11.5708 13.0224 13.0224 13.6503 13.6503 15.1867 15.1867 16.6127 16.6127 18.4069 18.4069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.1153 ( 1859 PWs) bands (ev): -8.0426 -8.0426 -7.7122 -7.7122 4.1726 4.1726 4.2624 4.2624 4.6694 4.6694 5.7202 5.7202 5.9703 5.9703 6.9201 6.9201 9.1772 9.1772 9.7979 9.7979 10.1328 10.1328 10.3692 10.3692 10.8789 10.8789 11.0951 11.0951 11.4622 11.4622 12.9823 12.9823 13.8831 13.8831 14.9630 14.9630 16.7298 16.7298 18.4070 18.4070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.2305 ( 1862 PWs) bands (ev): -8.1174 -8.1174 -7.6289 -7.6289 4.0810 4.0810 4.3433 4.3433 4.5815 4.5815 5.7191 5.7191 6.3168 6.3168 6.8239 6.8239 9.1013 9.1013 9.6714 9.6714 9.9669 9.9669 10.4819 10.4819 10.7607 10.7607 11.1232 11.1232 11.4060 11.4060 12.9318 12.9318 14.0694 14.0694 14.8158 14.8158 16.8277 16.8277 18.3625 18.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 1825 PWs) bands (ev): -7.8988 -7.8988 -7.8195 -7.8195 4.3608 4.3608 4.5495 4.5495 4.6559 4.6559 4.9039 4.9039 6.0377 6.0377 7.3862 7.3862 9.0895 9.0895 9.8354 9.8354 10.0208 10.0208 10.6206 10.6206 10.6748 10.6748 11.4483 11.4483 11.6435 11.6435 12.2191 12.2191 13.4304 13.4304 15.2850 15.2850 16.7701 16.7701 18.9645 18.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1153 ( 1853 PWs) bands (ev): -7.8946 -7.8946 -7.8235 -7.8235 4.3417 4.3417 4.4630 4.4630 4.7998 4.7998 5.0681 5.0681 6.0636 6.0636 6.9715 6.9715 9.1556 9.1556 9.7716 9.7716 10.2142 10.2142 10.4721 10.4721 10.7722 10.7722 11.3385 11.3385 11.7040 11.7040 12.1763 12.1763 13.6740 13.6740 14.9321 14.9321 17.0711 17.0711 18.6705 18.6705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2305 ( 1850 PWs) bands (ev): -7.8865 -7.8865 -7.8312 -7.8312 4.2671 4.2671 4.4285 4.4285 5.1273 5.1273 5.3625 5.3625 6.0297 6.0297 6.2893 6.2893 9.3263 9.3263 9.5975 9.5975 10.1162 10.1162 10.4737 10.4737 11.0211 11.0211 11.2107 11.2107 11.7708 11.7708 12.1618 12.1618 13.9738 13.9738 14.5283 14.5283 17.5459 17.5459 18.0924 18.0924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444-0.0000 ( 1844 PWs) bands (ev): -7.8946 -7.8946 -7.7330 -7.7330 4.0724 4.0724 4.5021 4.5021 4.7496 4.7496 5.1283 5.1283 6.4078 6.4078 7.0997 7.0997 8.9099 8.9099 9.8256 9.8256 9.9543 9.9543 10.6691 10.6691 10.8069 10.8069 11.2335 11.2335 11.7846 11.7846 13.1447 13.1447 13.2858 13.2858 15.4084 15.4084 16.3180 16.3180 19.0070 19.0070 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 0.9998 0.9998 0.1379 0.1379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.1153 ( 1848 PWs) bands (ev): -7.9028 -7.9028 -7.7240 -7.7240 4.2041 4.2041 4.4515 4.4515 4.9304 4.9304 5.1028 5.1028 6.2087 6.2087 6.8346 6.8346 8.9140 8.9140 9.9157 9.9157 10.1396 10.1396 10.4447 10.4447 10.8629 10.8629 11.1499 11.1499 11.9243 11.9243 13.0878 13.0878 13.5429 13.5429 15.1028 15.1028 16.5631 16.5631 18.7545 18.7545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.2305 ( 1846 PWs) bands (ev): -7.9145 -7.9145 -7.7109 -7.7109 4.4188 4.4188 4.6280 4.6280 4.7740 4.7740 5.4585 5.4585 5.7270 5.7270 6.3992 6.3992 9.1462 9.1462 9.6519 9.6519 10.0895 10.0895 10.5488 10.5488 10.9878 10.9878 11.1651 11.1651 12.0326 12.0326 13.0297 13.0297 13.9547 13.9547 14.6259 14.6259 17.0608 17.0608 18.1792 18.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444-0.0000 ( 1845 PWs) bands (ev): -7.9540 -7.9540 -7.5804 -7.5804 3.9963 3.9963 4.0675 4.0675 4.8313 4.8313 5.6137 5.6137 6.8264 6.8264 7.0632 7.0632 8.4454 8.4454 9.6374 9.6374 9.8877 9.8877 10.5949 10.5949 10.9089 10.9089 11.0534 11.0534 12.9007 12.9007 13.1037 13.1037 13.3707 13.3707 15.3775 15.3775 15.5736 15.5736 19.6594 19.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.1153 ( 1839 PWs) bands (ev): -7.9197 -7.9197 -7.6172 -7.6172 4.1577 4.1577 4.2367 4.2367 4.9305 4.9305 5.4890 5.4890 6.4668 6.4668 6.5807 6.5807 8.5756 8.5756 9.9356 9.9356 10.1528 10.1528 10.3498 10.3498 10.9434 10.9434 11.0477 11.0477 12.9263 12.9263 13.2352 13.2352 13.4028 13.4028 15.2221 15.2221 15.8159 15.8159 19.2386 19.2386 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 0.8683 0.8683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.2305 ( 1852 PWs) bands (ev): -7.8291 -7.8291 -7.7120 -7.7120 4.5770 4.5770 4.7314 4.7314 5.0590 5.0590 5.2317 5.2317 5.6921 5.6921 5.8953 5.8953 8.9821 8.9821 9.6208 9.6208 10.2552 10.2552 10.5150 10.5150 11.1287 11.1287 11.2072 11.2072 12.9245 12.9245 13.1919 13.1919 13.8071 13.8071 14.5393 14.5393 16.8728 16.8728 18.1660 18.1660 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 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2609 ev ! total energy = -194.93783819 Ry Harris-Foulkes estimate = -194.93783820 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.21834281 Ry hartree contribution = 30.56750200 Ry xc contribution = -62.21010651 Ry ewald contribution = -163.51354358 Ry smearing contrib. (-TS) = -0.00003291 Ry convergence has been achieved in 11 iterations Writing output data file PtO.save init_run : 0.90s CPU 1.06s WALL ( 1 calls) electrons : 28.39s CPU 29.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.71s CPU 0.75s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.26s CPU 24.96s WALL ( 11 calls) sum_band : 3.65s CPU 3.71s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.44s CPU 0.46s WALL ( 12 calls) mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1035 calls) cegterg : 23.56s CPU 24.20s WALL ( 495 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.07s WALL ( 495 calls) addusdens : 0.24s CPU 0.25s WALL ( 11 calls) Called by *egterg: h_psi : 13.43s CPU 13.95s WALL ( 2053 calls) s_psi : 1.01s CPU 1.11s WALL ( 2053 calls) g_psi : 0.03s CPU 0.03s WALL ( 1513 calls) cdiaghg : 7.79s CPU 7.85s WALL ( 2008 calls) cegterg:over : 0.63s CPU 0.67s WALL ( 1513 calls) cegterg:upda : 0.46s CPU 0.42s WALL ( 1513 calls) cegterg:last : 0.26s CPU 0.26s WALL ( 578 calls) cdiaghg:chol : 0.43s CPU 0.42s WALL ( 2008 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 2008 calls) cdiaghg:para : 0.50s CPU 0.48s WALL ( 4016 calls) Called by h_psi: h_psi:vloc : 11.78s CPU 12.19s WALL ( 2053 calls) h_psi:vnl : 1.63s CPU 1.74s WALL ( 2053 calls) add_vuspsi : 0.76s CPU 0.90s WALL ( 2053 calls) General routines calbec : 1.09s CPU 1.06s WALL ( 2548 calls) fft : 0.06s CPU 0.07s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 13.03s CPU 13.36s WALL ( 287728 calls) interpolate : 0.03s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 6.07s CPU 6.21s WALL ( 288176 calls) PWSCF : 31.62s CPU 33.56s WALL This run was terminated on: 21: 2:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=