Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:35 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 47 47 13 1933 1933 287 Max 48 48 14 1937 1937 292 Sum 1711 1711 475 69643 69643 10383 bravais-lattice index = 14 lattice parameter (alat) = 8.7929 a.u. unit-cell volume = 721.2206 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.792895 celldm(2)= 1.000000 celldm(3)= 1.225016 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 1.225016 ) 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 0.816316 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Ti 12.00 47.86700 Ti( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6125081 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6125081 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6125081 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6125081 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6125081 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6125081 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6125081 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6125081 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6125081 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6125081 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6125081 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6125081 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2040789), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4081579), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.2040789), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.4081579), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.2040789), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.4081579), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.2040789), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.4081579), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.2040789), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.4081579), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.2040789), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.4081579), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.2040789), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.4081579), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 69643 G-vectors FFT dimensions: ( 54, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 496, 92) NL pseudopotentials 0.77 Mb ( 248, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1937) G-vector shells 0.01 Mb ( 823) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.79 Mb ( 496, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.57 Mb ( 204, 2, 92) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 75.55006, renormalised to 76.00000 Starting wfc are 36 randomized atomic wfcs + 56 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 38.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 6.8 total cpu time spent up to now is 27.5 secs total energy = -787.40381347 Ry Harris-Foulkes estimate = -787.59251721 Ry estimated scf accuracy < 0.27233302 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 6.2 total cpu time spent up to now is 38.3 secs total energy = -787.27044766 Ry Harris-Foulkes estimate = -787.56811043 Ry estimated scf accuracy < 0.83321519 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 5.8 total cpu time spent up to now is 48.0 secs total energy = -787.35687193 Ry Harris-Foulkes estimate = -787.67057856 Ry estimated scf accuracy < 1.92738127 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 5.7 total cpu time spent up to now is 56.5 secs total energy = -787.49197812 Ry Harris-Foulkes estimate = -787.49991396 Ry estimated scf accuracy < 0.02157776 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 4.4 total cpu time spent up to now is 63.9 secs total energy = -787.49520671 Ry Harris-Foulkes estimate = -787.49567717 Ry estimated scf accuracy < 0.00216203 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.84E-06, avg # of iterations = 6.1 total cpu time spent up to now is 71.6 secs total energy = -787.49553678 Ry Harris-Foulkes estimate = -787.49554056 Ry estimated scf accuracy < 0.00003783 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 6.3 total cpu time spent up to now is 81.2 secs total energy = -787.49555645 Ry Harris-Foulkes estimate = -787.49556858 Ry estimated scf accuracy < 0.00006666 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 2.5 total cpu time spent up to now is 86.9 secs total energy = -787.49555938 Ry Harris-Foulkes estimate = -787.49556038 Ry estimated scf accuracy < 0.00000451 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-09, avg # of iterations = 5.0 total cpu time spent up to now is 94.9 secs total energy = -787.49556046 Ry Harris-Foulkes estimate = -787.49556089 Ry estimated scf accuracy < 0.00000252 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 100.7 secs total energy = -787.49556067 Ry Harris-Foulkes estimate = -787.49556068 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 6.8 total cpu time spent up to now is 111.3 secs total energy = -787.49556070 Ry Harris-Foulkes estimate = -787.49556070 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 1.2 total cpu time spent up to now is 116.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8827 PWs) bands (ev): -42.0509 -42.0509 -42.0377 -42.0377 -41.9154 -41.9154 -41.8752 -41.8752 -18.8163 -18.8163 -18.8016 -18.8016 -18.6653 -18.6653 -18.5578 -18.5578 -18.1890 -18.1890 -18.1698 -18.1698 -18.1556 -18.1556 -18.0721 -18.0721 -18.0503 -18.0503 -17.9564 -17.9564 -17.9119 -17.9119 -17.7472 -17.7472 -6.8816 -6.8816 -6.8566 -6.8566 -6.8450 -6.8450 -6.8323 -6.8323 -5.8629 -5.8629 -5.8413 -5.8413 -5.8325 -5.8325 -5.8127 -5.8127 -5.8076 -5.8076 -5.7905 -5.7905 4.7835 4.7835 7.6635 7.6635 10.4788 10.4788 11.5048 11.5048 11.6778 11.6778 12.8595 12.8595 13.0442 13.0442 13.4654 13.4654 13.6262 13.6262 13.6342 13.6342 13.9759 13.9759 13.9853 13.9853 15.7365 15.7365 15.7606 15.7606 16.1222 16.1222 16.3084 16.3084 16.8802 16.8802 16.9025 16.9025 16.9135 16.9135 16.9255 16.9255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 8743 PWs) bands (ev): -42.0486 -42.0486 -42.0393 -42.0393 -41.9099 -41.9099 -41.8814 -41.8814 -18.8152 -18.8152 -18.8059 -18.8059 -18.6394 -18.6394 -18.5658 -18.5658 -18.1912 -18.1912 -18.1756 -18.1756 -18.1452 -18.1452 -18.0873 -18.0873 -18.0120 -18.0120 -17.9470 -17.9470 -17.9167 -17.9167 -17.7982 -17.7982 -6.8748 -6.8748 -6.8572 -6.8572 -6.8431 -6.8431 -6.8340 -6.8340 -5.8562 -5.8562 -5.8416 -5.8416 -5.8259 -5.8259 -5.8107 -5.8107 -5.8076 -5.8076 -5.7962 -5.7962 5.0852 5.0852 7.0270 7.0270 11.0293 11.0293 11.6089 11.6089 11.7668 11.7668 12.4062 12.4062 12.5777 12.5777 13.4258 13.4258 13.9741 13.9741 13.9906 13.9906 14.0450 14.0450 14.0496 14.0496 15.2039 15.2039 15.9700 15.9700 15.9975 15.9975 16.3665 16.3665 16.8470 16.8470 16.8505 16.8505 16.8915 16.8915 16.9029 16.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4082 ( 8682 PWs) bands (ev): -42.0436 -42.0436 -42.0436 -42.0436 -41.8961 -41.8961 -41.8961 -41.8961 -18.8118 -18.8118 -18.8118 -18.8118 -18.5939 -18.5939 -18.5939 -18.5939 -18.1869 -18.1869 -18.1869 -18.1869 -18.1183 -18.1183 -18.1183 -18.1183 -17.9299 -17.9299 -17.9299 -17.9299 -17.9120 -17.9120 -17.9120 -17.9120 -6.8629 -6.8629 -6.8629 -6.8629 -6.8385 -6.8385 -6.8385 -6.8385 -5.8456 -5.8456 -5.8456 -5.8456 -5.8106 -5.8106 -5.8106 -5.8106 -5.8081 -5.8081 -5.8081 -5.8081 5.9223 5.9223 5.9223 5.9223 11.8558 11.8558 11.8558 11.8558 12.0614 12.0614 12.0614 12.0614 12.3170 12.3170 12.3170 12.3170 14.1478 14.1478 14.1478 14.1478 14.1498 14.1498 14.1498 14.1498 15.5606 15.5606 15.5606 15.5606 16.5339 16.5339 16.5339 16.5339 16.5499 16.5499 16.5499 16.5499 16.9223 16.9223 16.9223 16.9223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.0000 ( 8736 PWs) bands (ev): -42.0485 -42.0485 -42.0378 -42.0378 -41.9177 -41.9177 -41.8752 -41.8752 -18.8113 -18.8113 -18.8047 -18.8047 -18.6696 -18.6696 -18.5672 -18.5672 -18.2001 -18.2001 -18.1709 -18.1709 -18.1325 -18.1325 -18.0889 -18.0889 -18.0265 -18.0265 -17.9527 -17.9527 -17.9227 -17.9227 -17.7481 -17.7481 -6.8790 -6.8790 -6.8578 -6.8578 -6.8462 -6.8462 -6.8359 -6.8359 -5.8606 -5.8606 -5.8435 -5.8435 -5.8293 -5.8293 -5.8141 -5.8141 -5.8117 -5.8117 -5.7937 -5.7937 5.0373 5.0373 7.5962 7.5962 10.6828 10.6828 11.5202 11.5202 11.7803 11.7803 12.1517 12.1517 13.0056 13.0056 13.4218 13.4218 13.7351 13.7351 13.7460 13.7460 14.0018 14.0018 14.0443 14.0443 15.6320 15.6320 15.6562 15.6562 15.9357 15.9357 16.4341 16.4341 16.5172 16.5172 16.6057 16.6057 16.7317 16.7317 16.8788 16.8788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.2041 ( 8740 PWs) bands (ev): -42.0466 -42.0466 -42.0391 -42.0391 -41.9118 -41.9118 -41.8817 -41.8817 -18.8112 -18.8112 -18.8072 -18.8072 -18.6448 -18.6448 -18.5746 -18.5746 -18.1984 -18.1984 -18.1777 -18.1777 -18.1277 -18.1277 -18.0878 -18.0878 -18.0037 -18.0037 -17.9440 -17.9440 -17.9264 -17.9264 -17.7975 -17.7975 -6.8730 -6.8730 -6.8579 -6.8579 -6.8445 -6.8445 -6.8372 -6.8372 -5.8543 -5.8543 -5.8423 -5.8423 -5.8246 -5.8246 -5.8123 -5.8123 -5.8115 -5.8115 -5.7985 -5.7985 5.3298 5.3298 7.1156 7.1156 10.6759 10.6759 11.7969 11.7969 11.8617 11.8617 12.1140 12.1140 12.5906 12.5906 13.1203 13.1203 13.9385 13.9385 14.0207 14.0207 14.1277 14.1277 14.3494 14.3494 15.3345 15.3345 15.6429 15.6429 15.8349 15.8349 16.3467 16.3467 16.5121 16.5121 16.6585 16.6585 16.7911 16.7911 16.9178 16.9178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.4082 ( 8736 PWs) bands (ev): -42.0425 -42.0425 -42.0425 -42.0425 -41.8971 -41.8971 -41.8971 -41.8971 -18.8102 -18.8102 -18.8102 -18.8102 -18.6012 -18.6012 -18.6012 -18.6012 -18.1906 -18.1906 -18.1906 -18.1906 -18.1077 -18.1077 -18.1077 -18.1077 -17.9424 -17.9424 -17.9424 -17.9424 -17.9016 -17.9016 -17.9016 -17.9016 -6.8625 -6.8625 -6.8625 -6.8625 -6.8406 -6.8406 -6.8406 -6.8406 -5.8449 -5.8449 -5.8449 -5.8449 -5.8134 -5.8134 -5.8134 -5.8134 -5.8088 -5.8088 -5.8088 -5.8088 6.1291 6.1291 6.1291 6.1291 11.2074 11.2074 11.2074 11.2074 12.0978 12.0978 12.0978 12.0978 12.6630 12.6630 12.6630 12.6630 14.2079 14.2079 14.2079 14.2079 14.2375 14.2375 14.2375 14.2375 15.6020 15.6020 15.6020 15.6020 16.2182 16.2182 16.2182 16.2182 16.2626 16.2626 16.2626 16.2626 16.7999 16.7999 16.7999 16.7999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 8730 PWs) bands (ev): -42.0433 -42.0433 -42.0382 -42.0382 -41.9224 -41.9224 -41.8751 -41.8751 -18.8133 -18.8133 -18.7972 -18.7972 -18.6779 -18.6779 -18.5876 -18.5876 -18.2093 -18.2093 -18.1739 -18.1739 -18.1095 -18.1095 -18.0858 -18.0858 -18.0027 -18.0027 -17.9544 -17.9544 -17.9381 -17.9381 -17.7495 -17.7495 -6.8734 -6.8734 -6.8607 -6.8607 -6.8487 -6.8487 -6.8434 -6.8434 -5.8558 -5.8558 -5.8470 -5.8470 -5.8243 -5.8243 -5.8192 -5.8192 -5.8168 -5.8168 -5.8004 -5.8004 5.7200 5.7200 7.3411 7.3411 10.6198 10.6198 11.2656 11.2656 12.0522 12.0522 12.2161 12.2161 12.8435 12.8435 13.1103 13.1103 13.5473 13.5473 14.0397 14.0397 14.0770 14.0770 14.5206 14.5206 15.3445 15.3445 15.3672 15.3672 15.4356 15.4356 15.7906 15.7906 16.1969 16.1969 16.4596 16.4596 16.4764 16.4764 16.7462 16.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.2041 ( 8711 PWs) bands (ev): -42.0423 -42.0423 -42.0387 -42.0387 -41.9157 -41.9157 -41.8822 -41.8822 -18.8118 -18.8118 -18.8004 -18.8004 -18.6554 -18.6554 -18.5932 -18.5932 -18.2053 -18.2053 -18.1810 -18.1810 -18.1064 -18.1064 -18.0811 -18.0811 -17.9862 -17.9862 -17.9479 -17.9479 -17.9402 -17.9402 -17.7964 -17.7964 -6.8687 -6.8687 -6.8597 -6.8597 -6.8476 -6.8476 -6.8436 -6.8436 -5.8505 -5.8505 -5.8432 -5.8432 -5.8232 -5.8232 -5.8192 -5.8192 -5.8148 -5.8148 -5.8032 -5.8032 5.9800 5.9800 7.2105 7.2105 10.2021 10.2021 10.9964 10.9964 12.1605 12.1605 12.3587 12.3587 12.7569 12.7569 12.8928 12.8928 13.7636 13.7636 14.0809 14.0809 14.4054 14.4054 14.8313 14.8313 15.0162 15.0162 15.3123 15.3123 15.4425 15.4425 15.8404 15.8404 15.8804 15.8804 16.5621 16.5621 16.5735 16.5735 16.7595 16.7595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9678 0.9678 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 0.3849-0.4082 ( 8698 PWs) bands (ev): -42.0404 -42.0404 -42.0404 -42.0404 -41.8991 -41.8991 -41.8991 -41.8991 -18.8069 -18.8069 -18.8069 -18.8069 -18.6158 -18.6158 -18.6158 -18.6158 -18.1948 -18.1948 -18.1948 -18.1948 -18.0910 -18.0910 -18.0910 -18.0910 -17.9534 -17.9534 -17.9534 -17.9534 -17.8938 -17.8938 -17.8938 -17.8938 -6.8615 -6.8615 -6.8615 -6.8615 -6.8451 -6.8451 -6.8451 -6.8451 -5.8428 -5.8428 -5.8427 -5.8427 -5.8197 -5.8197 -5.8197 -5.8197 -5.8099 -5.8099 -5.8099 -5.8099 6.6356 6.6356 6.6356 6.6356 10.3189 10.3189 10.3189 10.3189 12.3715 12.3715 12.3715 12.3715 12.6719 12.6719 12.6719 12.6719 14.2902 14.2902 14.2902 14.2902 14.3584 14.3584 14.3584 14.3584 15.3018 15.3018 15.3018 15.3018 15.8015 15.8015 15.8015 15.8015 16.0989 16.0989 16.0989 16.0989 16.5145 16.5145 16.5145 16.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 8650 PWs) bands (ev): -42.0396 -42.0396 -42.0392 -42.0392 -41.9249 -41.9249 -41.8751 -41.8751 -18.8166 -18.8166 -18.7902 -18.7902 -18.6820 -18.6820 -18.5987 -18.5987 -18.2117 -18.2117 -18.1756 -18.1756 -18.1107 -18.1107 -18.0654 -18.0654 -17.9979 -17.9979 -17.9665 -17.9665 -17.9359 -17.9359 -17.7499 -17.7499 -6.8689 -6.8689 -6.8641 -6.8641 -6.8490 -6.8490 -6.8479 -6.8479 -5.8529 -5.8529 -5.8490 -5.8490 -5.8265 -5.8265 -5.8210 -5.8210 -5.8147 -5.8147 -5.8049 -5.8049 6.3775 6.3775 6.9327 6.9327 10.0587 10.0587 12.0355 12.0355 12.0661 12.0661 12.4423 12.4423 12.5999 12.5999 13.0617 13.0617 13.0957 13.0957 14.1658 14.1658 14.2638 14.2638 14.7637 14.7637 15.1195 15.1195 15.1437 15.1437 15.3550 15.3550 15.3848 15.3848 16.0008 16.0008 16.1486 16.1486 16.6387 16.6667 16.6669 16.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 = 0.0000-0.5774 0.2041 ( 8706 PWs) bands (ev): -42.0395 -42.0395 -42.0392 -42.0392 -41.9177 -41.9177 -41.8825 -41.8825 -18.8135 -18.8135 -18.7950 -18.7950 -18.6606 -18.6606 -18.6030 -18.6030 -18.2069 -18.2069 -18.1827 -18.1827 -18.1031 -18.1031 -18.0696 -18.0695 -17.9783 -17.9783 -17.9571 -17.9571 -17.9414 -17.9414 -17.7959 -17.7959 -6.8654 -6.8654 -6.8616 -6.8616 -6.8490 -6.8490 -6.8472 -6.8472 -5.8486 -5.8486 -5.8431 -5.8431 -5.8257 -5.8257 -5.8221 -5.8221 -5.8142 -5.8142 -5.8059 -5.8059 6.5776 6.5776 7.0306 7.0306 9.8491 9.8491 10.8486 10.8486 12.0408 12.0408 12.4684 12.4684 12.8450 12.8450 13.1152 13.1152 13.5730 13.5730 14.1168 14.1168 14.6391 14.6391 14.8387 14.8387 14.9071 14.9071 14.9341 14.9341 15.3252 15.3252 15.5893 15.5893 15.9381 15.9381 16.3576 16.3576 16.4286 16.4286 16.5581 16.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9457 0.9457 0.1024 0.1024 0.0155 0.0155 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 = 0.0000-0.5774-0.4082 ( 8728 PWs) bands (ev): -42.0393 -42.0393 -42.0393 -42.0393 -41.9002 -41.9002 -41.9002 -41.9002 -18.8052 -18.8052 -18.8052 -18.8052 -18.6231 -18.6231 -18.6231 -18.6231 -18.1960 -18.1960 -18.1960 -18.1960 -18.0842 -18.0842 -18.0842 -18.0842 -17.9559 -17.9559 -17.9559 -17.9559 -17.8922 -17.8922 -17.8922 -17.8922 -6.8608 -6.8608 -6.8608 -6.8608 -6.8476 -6.8476 -6.8476 -6.8476 -5.8410 -5.8410 -5.8410 -5.8410 -5.8239 -5.8239 -5.8239 -5.8239 -5.8103 -5.8103 -5.8103 -5.8103 6.9722 6.9722 6.9722 6.9722 9.8692 9.8692 9.8692 9.8692 12.4763 12.4763 12.4763 12.4763 12.6406 12.6406 12.6406 12.6406 14.2316 14.2316 14.2316 14.2316 14.4610 14.4610 14.4610 14.4610 15.1412 15.1412 15.1412 15.1412 15.5677 15.5677 15.5677 15.5677 16.2409 16.2409 16.2409 16.2409 16.3001 16.3001 16.3001 16.3001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.0000 ( 8679 PWs) bands (ev): -42.0447 -42.0447 -42.0380 -42.0380 -41.9212 -41.9212 -41.8751 -41.8751 -18.8088 -18.8088 -18.8035 -18.8035 -18.6758 -18.6758 -18.5822 -18.5822 -18.2093 -18.2093 -18.1712 -18.1712 -18.1116 -18.1116 -18.0919 -18.0919 -18.0070 -18.0070 -17.9508 -17.9508 -17.9368 -17.9368 -17.7493 -17.7493 -6.8751 -6.8751 -6.8597 -6.8597 -6.8481 -6.8481 -6.8415 -6.8415 -5.8573 -5.8573 -5.8460 -5.8460 -5.8247 -5.8247 -5.8183 -5.8183 -5.8161 -5.8161 -5.7986 -5.7986 5.5073 5.5073 7.4464 7.4464 11.0600 11.0600 11.2040 11.2040 11.5062 11.5062 12.0630 12.0630 13.0538 13.0538 13.1818 13.1818 13.8491 13.8491 13.9079 13.9079 13.9558 13.9558 14.3783 14.3783 15.3835 15.3835 15.4697 15.4697 15.5292 15.5292 16.2117 16.2117 16.2677 16.2677 16.4758 16.4758 16.5578 16.5578 16.7929 16.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.2041 ( 8717 PWs) bands (ev): -42.0435 -42.0435 -42.0388 -42.0388 -41.9147 -41.9147 -41.8821 -41.8821 -18.8091 -18.8091 -18.8049 -18.8049 -18.6528 -18.6528 -18.5882 -18.5882 -18.2068 -18.2068 -18.1768 -18.1768 -18.1107 -18.1107 -18.0847 -18.0847 -17.9904 -17.9904 -17.9474 -17.9474 -17.9358 -17.9358 -17.7967 -17.7967 -6.8700 -6.8700 -6.8591 -6.8591 -6.8468 -6.8468 -6.8420 -6.8420 -5.8516 -5.8516 -5.8431 -5.8431 -5.8227 -5.8227 -5.8177 -5.8177 -5.8143 -5.8143 -5.8021 -5.8021 5.7793 5.7793 7.2131 7.2131 10.4377 10.4377 11.1475 11.1475 11.9131 11.9131 12.3406 12.3406 12.6826 12.6826 12.8693 12.8693 13.9808 13.9808 14.0639 14.0639 14.2439 14.2439 14.7460 14.7460 15.1047 15.1047 15.3161 15.3161 15.6717 15.6717 15.9332 15.9332 16.1445 16.1445 16.5716 16.5716 16.6001 16.6001 16.8192 16.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 = 0.1667 0.2887-0.4082 ( 8720 PWs) bands (ev): -42.0409 -42.0409 -42.0409 -42.0409 -41.8986 -41.8986 -41.8986 -41.8986 -18.8084 -18.8084 -18.8073 -18.8073 -18.6160 -18.6160 -18.6080 -18.6080 -18.2029 -18.2029 -18.1841 -18.1841 -18.0963 -18.0963 -18.0942 -18.0942 -17.9576 -17.9576 -17.9456 -17.9456 -17.8960 -17.8960 -17.8940 -17.8940 -6.8623 -6.8623 -6.8613 -6.8613 -6.8442 -6.8442 -6.8437 -6.8437 -5.8441 -5.8441 -5.8426 -5.8426 -5.8179 -5.8179 -5.8175 -5.8175 -5.8109 -5.8109 -5.8091 -5.8091 6.4893 6.4893 6.4897 6.4897 10.6035 10.6035 10.6173 10.6173 12.0889 12.0889 12.1406 12.1406 12.7325 12.7325 12.7819 12.7819 14.2771 14.2771 14.2781 14.2781 14.3567 14.3567 14.3576 14.3576 15.3891 15.3891 15.3913 15.3913 15.9244 15.9244 15.9305 15.9305 16.0914 16.0914 16.1159 16.1159 16.6426 16.6426 16.6517 16.6517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811-0.0000 ( 8710 PWs) bands (ev): -42.0404 -42.0404 -42.0385 -42.0385 -41.9249 -41.9249 -41.8751 -41.8751 -18.8119 -18.8119 -18.7955 -18.7955 -18.6816 -18.6816 -18.5984 -18.5984 -18.2166 -18.2166 -18.1705 -18.1705 -18.1115 -18.1115 -18.0670 -18.0670 -17.9942 -17.9942 -17.9677 -17.9677 -17.9359 -17.9359 -17.7503 -17.7503 -6.8702 -6.8702 -6.8629 -6.8629 -6.8494 -6.8494 -6.8473 -6.8473 -5.8547 -5.8547 -5.8479 -5.8479 -5.8254 -5.8254 -5.8211 -5.8211 -5.8154 -5.8154 -5.8046 -5.8046 6.2545 6.2545 7.0997 7.0997 10.3039 10.3039 11.5849 11.5849 11.8087 11.8087 12.1094 12.1094 12.5629 12.5629 13.5156 13.5156 13.7780 13.7780 13.7936 13.7936 14.2369 14.2369 14.6166 14.6166 15.1941 15.1941 15.2358 15.2358 15.3890 15.3890 15.6317 15.6317 16.0173 16.0173 16.2215 16.2215 16.3576 16.3576 16.5671 16.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811 0.2041 ( 8703 PWs) bands (ev): -42.0400 -42.0400 -42.0387 -42.0387 -41.9177 -41.9177 -41.8825 -41.8825 -18.8104 -18.8104 -18.7988 -18.7988 -18.6607 -18.6607 -18.6021 -18.6021 -18.2144 -18.2144 -18.1734 -18.1734 -18.1051 -18.1051 -18.0698 -18.0698 -17.9784 -17.9784 -17.9620 -17.9620 -17.9359 -17.9359 -17.7962 -17.7962 -6.8664 -6.8664 -6.8608 -6.8608 -6.8491 -6.8491 -6.8470 -6.8470 -5.8492 -5.8492 -5.8431 -5.8431 -5.8246 -5.8246 -5.8220 -5.8220 -5.8144 -5.8144 -5.8064 -5.8064 6.4735 6.4735 7.1415 7.1415 10.1652 10.1652 10.7949 10.7949 11.5491 11.5491 12.4675 12.4675 12.6586 12.6586 12.9722 12.9722 13.9663 13.9663 14.2239 14.2239 14.5016 14.5016 14.7552 14.7552 14.9891 14.9891 15.0597 15.0597 15.4552 15.4552 15.6461 15.6461 15.9176 15.9176 16.3439 16.3439 16.4478 16.4478 16.6154 16.6154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0003 0.0003 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 = 0.1667 0.4811-0.4082 ( 8702 PWs) bands (ev): -42.0393 -42.0393 -42.0393 -42.0393 -41.9002 -41.9002 -41.9002 -41.9002 -18.8069 -18.8069 -18.8042 -18.8042 -18.6307 -18.6307 -18.6145 -18.6145 -18.2119 -18.2119 -18.1771 -18.1771 -18.0907 -18.0907 -18.0795 -18.0795 -17.9723 -17.9723 -17.9409 -17.9409 -17.8927 -17.8927 -17.8917 -17.8917 -6.8618 -6.8618 -6.8595 -6.8595 -6.8483 -6.8483 -6.8470 -6.8470 -5.8423 -5.8423 -5.8395 -5.8395 -5.8235 -5.8235 -5.8227 -5.8227 -5.8130 -5.8130 -5.8094 -5.8094 6.9446 6.9446 6.9466 6.9466 10.0998 10.0998 10.1264 10.1264 11.8139 11.8139 11.8904 11.8904 12.8088 12.8088 12.8871 12.8871 14.3640 14.3640 14.3701 14.3701 14.4944 14.4944 14.4963 14.4963 15.0568 15.0568 15.0623 15.0623 15.6654 15.6654 15.6991 15.6991 16.1592 16.1592 16.1627 16.1627 16.4593 16.4593 16.4618 16.4618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.0000 ( 8718 PWs) bands (ev): -42.0388 -42.0388 -42.0388 -42.0388 -41.9262 -41.9262 -41.8751 -41.8751 -18.8052 -18.8052 -18.8008 -18.8008 -18.6831 -18.6831 -18.6037 -18.6037 -18.2222 -18.2222 -18.1668 -18.1668 -18.1132 -18.1132 -18.0563 -18.0563 -17.9871 -17.9871 -17.9787 -17.9787 -17.9341 -17.9341 -17.7508 -17.7508 -6.8689 -6.8689 -6.8641 -6.8641 -6.8498 -6.8498 -6.8490 -6.8490 -5.8553 -5.8553 -5.8476 -5.8476 -5.8263 -5.8263 -5.8226 -5.8226 -5.8117 -5.8117 -5.8083 -5.8083 6.7787 6.7787 6.7845 6.7845 10.1770 10.1770 11.4540 11.4540 11.6201 11.6201 12.3693 12.3693 12.3924 12.3924 13.2201 13.2201 13.9292 13.9292 14.1234 14.1234 14.4553 14.4553 14.4707 14.4707 15.3054 15.3054 15.3476 15.3476 15.3726 15.3726 15.5590 15.5590 15.9788 15.9788 15.9825 15.9825 16.2006 16.2006 16.3618 16.3618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.2041 ( 8703 PWs) bands (ev): -42.0388 -42.0388 -42.0387 -42.0387 -41.9187 -41.9187 -41.8826 -41.8826 -18.8062 -18.8062 -18.8018 -18.8018 -18.6634 -18.6634 -18.6059 -18.6059 -18.2207 -18.2207 -18.1666 -18.1666 -18.1062 -18.1062 -18.0623 -18.0623 -17.9814 -17.9814 -17.9637 -17.9637 -17.9333 -17.9333 -17.7964 -17.7964 -6.8655 -6.8655 -6.8610 -6.8610 -6.8502 -6.8502 -6.8484 -6.8484 -5.8490 -5.8490 -5.8426 -5.8426 -5.8259 -5.8259 -5.8232 -5.8232 -5.8127 -5.8127 -5.8093 -5.8093 6.9268 6.9268 6.9319 6.9319 10.4530 10.4530 10.7598 10.7598 10.8612 10.8612 12.3091 12.3091 12.7392 12.7392 12.7959 12.7959 14.2242 14.2242 14.4821 14.4821 14.4878 14.4878 14.4975 14.4975 15.1489 15.1489 15.1662 15.1662 15.3997 15.3997 15.5357 15.5357 16.0574 16.0574 16.0587 16.0587 16.3798 16.3798 16.6279 16.6279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.4082 ( 8766 PWs) bands (ev): -42.0387 -42.0387 -42.0387 -42.0387 -41.9007 -41.9007 -41.9007 -41.9007 -18.8072 -18.8072 -18.8029 -18.8029 -18.6379 -18.6379 -18.6134 -18.6134 -18.2192 -18.2192 -18.1675 -18.1675 -18.0924 -18.0924 -18.0726 -18.0726 -17.9842 -17.9842 -17.9327 -17.9327 -17.8920 -17.8920 -17.8918 -17.8918 -6.8619 -6.8619 -6.8580 -6.8580 -6.8505 -6.8505 -6.8480 -6.8480 -5.8417 -5.8417 -5.8372 -5.8372 -5.8254 -5.8254 -5.8242 -5.8242 -5.8152 -5.8152 -5.8096 -5.8096 7.1036 7.1036 7.1074 7.1074 10.2311 10.2311 10.3075 10.3075 11.1737 11.1737 11.2879 11.2879 12.8937 12.8937 12.9681 12.9681 14.4818 14.4818 14.4861 14.4861 14.5470 14.5470 14.5526 14.5526 14.9758 14.9758 14.9966 14.9966 15.5128 15.5128 15.5786 15.5786 16.3034 16.3034 16.3056 16.3056 16.5078 16.5078 16.5163 16.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 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 the Fermi energy is 14.8776 ev ! total energy = -787.49556070 Ry Harris-Foulkes estimate = -787.49556070 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -222.40211700 Ry hartree contribution = 152.82121790 Ry xc contribution = -154.00566842 Ry ewald contribution = -563.90891592 Ry smearing contrib. (-TS) = -0.00007725 Ry convergence has been achieved in 12 iterations Writing output data file Ti2Sn.save init_run : 1.90s CPU 1.98s WALL ( 1 calls) electrons : 111.91s CPU 113.18s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 1.75s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 100.31s CPU 101.46s WALL ( 13 calls) sum_band : 10.59s CPU 10.68s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 0.96s CPU 0.97s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.28s WALL ( 567 calls) cegterg : 96.26s CPU 97.28s WALL ( 273 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.71s WALL ( 273 calls) addusdens : 0.35s CPU 0.36s WALL ( 13 calls) Called by *egterg: h_psi : 54.10s CPU 54.77s WALL ( 1731 calls) s_psi : 2.62s CPU 2.70s WALL ( 1731 calls) g_psi : 0.14s CPU 0.15s WALL ( 1437 calls) cdiaghg : 26.85s CPU 27.19s WALL ( 1689 calls) cegterg:over : 4.68s CPU 4.69s WALL ( 1437 calls) cegterg:upda : 4.57s CPU 4.53s WALL ( 1437 calls) cegterg:last : 1.48s CPU 1.49s WALL ( 294 calls) cdiaghg:chol : 1.62s CPU 1.62s WALL ( 1689 calls) cdiaghg:inve : 1.10s CPU 1.21s WALL ( 1689 calls) cdiaghg:para : 2.21s CPU 2.15s WALL ( 3378 calls) Called by h_psi: h_psi:vloc : 45.34s CPU 46.05s WALL ( 1731 calls) h_psi:vnl : 8.45s CPU 8.46s WALL ( 1731 calls) add_vuspsi : 4.55s CPU 4.53s WALL ( 1731 calls) General routines calbec : 5.14s CPU 5.20s WALL ( 2004 calls) fft : 0.07s CPU 0.08s WALL ( 249 calls) fftw : 50.17s CPU 50.96s WALL ( 351312 calls) Parallel routines fft_scatter : 15.80s CPU 15.76s WALL ( 351561 calls) PWSCF : 1m57.53s CPU 2m 0.39s WALL This run was terminated on: 21:17:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=