Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:43:26 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 21 6 1730 1103 160 Max 29 22 7 1745 1124 170 Sum 2077 1531 433 125263 80267 11957 bravais-lattice index = 14 lattice parameter (alat) = 10.1970 a.u. unit-cell volume = 1500.6878 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 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)= 10.196961 celldm(2)= 1.000000 celldm(3)= 1.634359 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 1.634359 ) 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 0.611861 ) PseudoPot. # 1 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Re 15.00 186.20700 Re( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.8171794 ) 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 ) ( 0.8171794 ) 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 ) ( 0.8171794 ) 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 ) ( 0.8171794 ) 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 ) ( 0.8171794 ) 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 ) ( 0.8171794 ) 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 ) ( 0.8171794 ) 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 ) ( 0.8171794 ) 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 ) ( 0.8171794 ) 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 ) ( 0.8171794 ) 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 ) ( 0.8171794 ) 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 ) ( 0.8171794 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2039536), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2039536), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2039536), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2039536), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2039536), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2039536), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2039536), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 125263 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 80267 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 298, 196) NL pseudopotentials 0.93 Mb ( 149, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1745) G-vector shells 0.01 Mb ( 818) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.56 Mb ( 298, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.44 Mb ( 408, 2, 196) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 163.98121, renormalised to 164.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 54.2 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 2.6 total cpu time spent up to now is 38.7 secs total energy = -1761.55507341 Ry Harris-Foulkes estimate = -1761.93463570 Ry estimated scf accuracy < 0.58985408 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 4.4 total cpu time spent up to now is 61.5 secs total energy = -1761.46807674 Ry Harris-Foulkes estimate = -1761.97761863 Ry estimated scf accuracy < 1.15232652 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 4.2 total cpu time spent up to now is 83.0 secs total energy = -1761.72133692 Ry Harris-Foulkes estimate = -1761.78437655 Ry estimated scf accuracy < 0.18944085 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 3.0 total cpu time spent up to now is 99.4 secs total energy = -1761.74638919 Ry Harris-Foulkes estimate = -1761.75476695 Ry estimated scf accuracy < 0.02490038 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 4.8 total cpu time spent up to now is 120.2 secs total energy = -1761.75058574 Ry Harris-Foulkes estimate = -1761.75411733 Ry estimated scf accuracy < 0.01542175 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-06, avg # of iterations = 2.1 total cpu time spent up to now is 134.3 secs total energy = -1761.75225626 Ry Harris-Foulkes estimate = -1761.75244461 Ry estimated scf accuracy < 0.00041238 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 3.9 total cpu time spent up to now is 152.5 secs total energy = -1761.75237935 Ry Harris-Foulkes estimate = -1761.75238231 Ry estimated scf accuracy < 0.00001048 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-09, avg # of iterations = 2.9 total cpu time spent up to now is 168.7 secs total energy = -1761.75238143 Ry Harris-Foulkes estimate = -1761.75238157 Ry estimated scf accuracy < 0.00000043 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 3.5 total cpu time spent up to now is 187.3 secs total energy = -1761.75238155 Ry Harris-Foulkes estimate = -1761.75238156 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-11, avg # of iterations = 2.0 total cpu time spent up to now is 202.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9957 PWs) bands (ev): -61.2702 -61.2702 -61.2529 -61.2529 -61.1775 -61.1775 -61.1775 -61.1775 -61.1775 -61.1775 -61.1775 -61.1775 -61.1651 -61.1651 -61.1477 -61.1477 -31.1990 -31.1990 -31.1961 -31.1961 -31.1861 -31.1861 -31.1852 -31.1852 -31.1610 -31.1610 -31.0908 -31.0908 -31.0038 -31.0038 -30.9326 -30.9326 -23.0409 -23.0409 -23.0134 -23.0134 -22.9500 -22.9500 -22.9178 -22.9178 -20.7335 -20.7335 -20.6720 -20.6720 -20.5120 -20.5120 -20.4574 -20.4574 -20.4517 -20.4517 -20.4252 -20.4252 -20.2330 -20.2330 -20.2087 -20.2087 -20.1233 -20.1233 -20.0683 -20.0683 -19.9552 -19.9552 -19.9370 -19.9370 -19.8810 -19.8810 -19.7734 -19.7734 -19.7650 -19.7650 -19.7389 -19.7389 -4.2418 -4.2418 -4.1694 -4.1694 -4.0423 -4.0423 -3.9294 -3.9294 -2.8812 -2.8812 -2.8655 -2.8655 -2.8525 -2.8525 -2.7156 -2.7156 -2.6160 -2.6160 -2.4912 -2.4912 -2.4837 -2.4837 -2.4470 -2.4470 10.2293 10.2293 11.6514 11.6514 12.8716 12.8716 12.9575 12.9575 13.6355 13.6355 13.6863 13.6863 14.1041 14.1041 14.1999 14.1999 14.2271 14.2271 14.2859 14.2859 14.5707 14.5707 14.8092 14.8092 14.8369 14.8369 14.9703 14.9703 15.2873 15.2873 15.3537 15.3537 15.6722 15.6722 15.8378 15.8378 16.0440 16.0440 16.2404 16.2404 16.4266 16.4266 16.4556 16.4556 16.5798 16.5798 17.2503 17.2503 17.3675 17.3675 17.4671 17.4671 18.2819 18.2819 18.3036 18.3036 18.7018 18.7018 18.7459 18.7459 18.7973 18.7973 18.7983 18.7983 19.0830 19.0830 19.1174 19.1174 19.1882 19.1882 19.2085 19.2085 19.2378 19.2378 19.3376 19.3376 19.5498 19.5498 19.6111 19.6111 19.6928 19.6928 19.7367 19.7367 19.7659 19.7659 19.8927 19.8927 19.9887 19.9887 20.0681 20.0681 20.2002 20.2002 20.2543 20.2543 21.2386 21.2386 21.5065 21.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2040 ( 10047 PWs) bands (ev): -61.2666 -61.2666 -61.2580 -61.2580 -61.1776 -61.1776 -61.1776 -61.1776 -61.1775 -61.1775 -61.1775 -61.1775 -61.1603 -61.1603 -61.1516 -61.1516 -31.1984 -31.1984 -31.1970 -31.1970 -31.1860 -31.1860 -31.1855 -31.1855 -31.1481 -31.1481 -31.1155 -31.1155 -30.9790 -30.9790 -30.9459 -30.9459 -23.0357 -23.0357 -23.0225 -23.0225 -22.9397 -22.9397 -22.9242 -22.9242 -20.7239 -20.7239 -20.6960 -20.6960 -20.4636 -20.4636 -20.4573 -20.4573 -20.4373 -20.4373 -20.3940 -20.3940 -20.3124 -20.3124 -20.3107 -20.3107 -20.0469 -20.0469 -20.0005 -20.0005 -19.9666 -19.9666 -19.9620 -19.9620 -19.8571 -19.8571 -19.7958 -19.7958 -19.7651 -19.7651 -19.7480 -19.7480 -4.2287 -4.2287 -4.1950 -4.1950 -4.0066 -4.0066 -3.9527 -3.9527 -2.8744 -2.8744 -2.8601 -2.8601 -2.8360 -2.8360 -2.7668 -2.7668 -2.5716 -2.5716 -2.5151 -2.5151 -2.4742 -2.4742 -2.4559 -2.4559 10.5017 10.5017 11.1630 11.1630 13.0812 13.0812 13.2991 13.2991 13.5008 13.5008 13.7204 13.7204 13.7818 13.7818 13.9207 13.9207 13.9694 13.9694 14.0260 14.0260 14.8724 14.8724 15.0651 15.0651 15.0905 15.0905 15.2439 15.2439 15.4040 15.4040 15.4372 15.4372 15.4930 15.4930 15.6428 15.6428 15.8278 15.8278 15.8500 15.8500 16.7036 16.7036 17.1097 17.1097 17.2163 17.2163 17.4898 17.4898 17.5839 17.5839 17.7222 17.7222 17.9330 17.9330 18.0158 18.0158 18.1489 18.1489 18.1662 18.1662 18.2444 18.2444 18.4001 18.4001 19.0318 19.0318 19.1538 19.1538 19.2653 19.2653 19.3274 19.3274 19.3651 19.3651 19.4706 19.4706 19.5799 19.5799 19.7083 19.7083 19.7110 19.7110 19.8280 19.8280 19.8596 19.8596 19.8777 19.8777 20.0177 20.0177 20.0986 20.0986 20.1897 20.1897 20.4526 20.4526 21.4868 21.4868 21.4884 21.4884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10051 PWs) bands (ev): -61.2658 -61.2658 -61.2487 -61.2487 -61.1845 -61.1845 -61.1820 -61.1820 -61.1777 -61.1777 -61.1775 -61.1775 -61.1651 -61.1651 -61.1455 -61.1455 -31.1966 -31.1966 -31.1945 -31.1945 -31.1878 -31.1878 -31.1785 -31.1785 -31.1477 -31.1477 -31.0909 -31.0909 -31.0147 -31.0147 -30.9422 -30.9422 -23.0364 -23.0364 -23.0080 -23.0080 -22.9560 -22.9560 -22.9233 -22.9233 -20.7036 -20.7036 -20.6507 -20.6507 -20.5057 -20.5057 -20.4387 -20.4387 -20.4338 -20.4338 -20.4115 -20.4115 -20.2264 -20.2264 -20.2031 -20.2031 -20.1248 -20.1248 -20.0855 -20.0855 -19.9854 -19.9854 -19.9288 -19.9288 -19.8995 -19.8995 -19.8182 -19.8182 -19.7842 -19.7842 -19.7568 -19.7568 -4.2286 -4.2286 -4.1607 -4.1607 -4.0542 -4.0542 -3.9512 -3.9512 -2.8796 -2.8796 -2.8583 -2.8583 -2.8451 -2.8451 -2.6926 -2.6926 -2.6314 -2.6314 -2.5023 -2.5023 -2.4839 -2.4839 -2.4506 -2.4506 10.5102 10.5102 11.9149 11.9149 12.9635 12.9635 13.1809 13.1809 13.6674 13.6674 13.8232 13.8232 14.0974 14.0974 14.3160 14.3160 14.3878 14.3878 14.4379 14.4379 14.5812 14.5812 14.8851 14.8851 14.8970 14.8970 15.0406 15.0406 15.2732 15.2732 15.3966 15.3966 15.7514 15.7514 15.9425 15.9425 16.1608 16.1608 16.2635 16.2635 16.3788 16.3788 16.4958 16.4958 16.5430 16.5430 17.0364 17.0364 17.0947 17.0947 17.3190 17.3190 17.6741 17.6741 17.9523 17.9523 18.0765 18.0765 18.2613 18.2613 18.3337 18.3337 18.4975 18.4975 18.6407 18.6407 18.8407 18.8407 19.0265 19.0265 19.0793 19.0793 19.2773 19.2773 19.3132 19.3132 19.4810 19.4810 19.5971 19.5971 19.7581 19.7581 19.8016 19.8016 19.9376 19.9376 19.9948 19.9948 20.3028 20.3028 20.5118 20.5118 20.5602 20.5602 20.8231 20.8231 21.2540 21.2540 21.4511 21.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0557 0.0557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2040 ( 10045 PWs) bands (ev): -61.2620 -61.2620 -61.2535 -61.2535 -61.1842 -61.1842 -61.1832 -61.1832 -61.1776 -61.1776 -61.1776 -61.1776 -61.1591 -61.1591 -61.1495 -61.1495 -31.1948 -31.1948 -31.1943 -31.1943 -31.1851 -31.1851 -31.1800 -31.1800 -31.1401 -31.1401 -31.1143 -31.1143 -30.9888 -30.9888 -30.9554 -30.9554 -23.0312 -23.0312 -23.0178 -23.0178 -22.9452 -22.9452 -22.9296 -22.9296 -20.6954 -20.6954 -20.6716 -20.6716 -20.4570 -20.4570 -20.4394 -20.4394 -20.4207 -20.4207 -20.3839 -20.3839 -20.3102 -20.3102 -20.3001 -20.3001 -20.0533 -20.0533 -20.0141 -20.0141 -19.9930 -19.9930 -19.9502 -19.9502 -19.8787 -19.8787 -19.8252 -19.8252 -19.7923 -19.7923 -19.7715 -19.7715 -4.2164 -4.2164 -4.1851 -4.1851 -4.0208 -4.0208 -3.9720 -3.9720 -2.8768 -2.8768 -2.8624 -2.8624 -2.8170 -2.8170 -2.7482 -2.7482 -2.5819 -2.5819 -2.5254 -2.5254 -2.4753 -2.4753 -2.4580 -2.4580 10.7718 10.7718 11.4155 11.4155 13.2957 13.2957 13.3824 13.3824 13.6896 13.6896 13.7574 13.7574 13.8888 13.8888 13.9428 13.9428 14.1887 14.1887 14.2578 14.2578 14.8556 14.8556 14.9747 14.9747 15.1568 15.1568 15.2937 15.2937 15.4086 15.4086 15.4854 15.4854 15.5525 15.5525 15.6867 15.6867 15.7428 15.7428 15.8761 15.8761 16.6750 16.6750 17.0661 17.0661 17.2186 17.2186 17.2741 17.2741 17.3381 17.3381 17.5230 17.5230 17.6659 17.6659 17.7573 17.7573 17.9311 17.9311 18.0301 18.0301 18.0700 18.0700 18.2375 18.2375 18.6349 18.6349 18.7074 18.7074 18.8923 18.8923 19.0052 19.0052 19.1742 19.1742 19.2195 19.2195 19.3497 19.3497 19.4627 19.4627 19.7450 19.7450 19.8561 19.8561 19.9213 19.9213 20.1026 20.1026 20.2790 20.2790 20.4361 20.4361 20.5425 20.5425 20.7085 20.7085 21.5287 21.5287 21.8621 21.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 10072 PWs) bands (ev): -61.2544 -61.2544 -61.2372 -61.2372 -61.1994 -61.1994 -61.1936 -61.1936 -61.1777 -61.1777 -61.1775 -61.1775 -61.1652 -61.1652 -61.1422 -61.1422 -31.1975 -31.1975 -31.1916 -31.1916 -31.1891 -31.1891 -31.1503 -31.1503 -31.1206 -31.1206 -31.0910 -31.0910 -31.0427 -31.0427 -30.9650 -30.9650 -23.0244 -23.0244 -22.9940 -22.9940 -22.9712 -22.9712 -22.9376 -22.9376 -20.6505 -20.6505 -20.5962 -20.5962 -20.5017 -20.5017 -20.4172 -20.4172 -20.3598 -20.3598 -20.3432 -20.3432 -20.2193 -20.2193 -20.1793 -20.1793 -20.1377 -20.1377 -20.1193 -20.1193 -20.0537 -20.0537 -19.9898 -19.9898 -19.9159 -19.9159 -19.8946 -19.8946 -19.8587 -19.8587 -19.7584 -19.7584 -4.1966 -4.1966 -4.1361 -4.1361 -4.0839 -4.0839 -4.0020 -4.0020 -2.8935 -2.8935 -2.8317 -2.8317 -2.8167 -2.8167 -2.6784 -2.6784 -2.6386 -2.6386 -2.5239 -2.5239 -2.4904 -2.4904 -2.4500 -2.4500 11.2247 11.2247 12.5161 12.5161 13.1575 13.1575 13.5073 13.5073 13.7958 13.7958 14.1552 14.1552 14.1818 14.1818 14.2961 14.2961 14.5939 14.5939 14.8905 14.8905 15.0506 15.0506 15.1082 15.1082 15.1452 15.1452 15.2031 15.2031 15.3190 15.3190 15.6486 15.6486 15.8047 15.8047 16.1005 16.1005 16.2629 16.2629 16.2822 16.2822 16.3190 16.3190 16.5099 16.5099 16.5430 16.5430 16.6621 16.6621 16.7283 16.7283 16.7530 16.7530 16.9791 16.9791 17.2025 17.2025 17.2623 17.2623 17.4514 17.4514 17.4604 17.4604 17.6013 17.6013 17.7464 17.7464 17.9134 17.9134 18.6023 18.6023 19.1952 19.1952 19.3478 19.3478 19.4935 19.4935 19.6149 19.6149 19.6678 19.6678 19.8033 19.8033 19.8578 19.8578 20.0474 20.0474 20.2339 20.2339 20.2821 20.2821 20.5514 20.5514 20.8499 20.8499 20.9931 20.9931 21.0681 21.0681 21.4524 21.4524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2040 ( 10050 PWs) bands (ev): -61.2505 -61.2505 -61.2420 -61.2420 -61.1986 -61.1986 -61.1962 -61.1962 -61.1776 -61.1776 -61.1776 -61.1776 -61.1578 -61.1578 -61.1468 -61.1468 -31.1917 -31.1917 -31.1912 -31.1912 -31.1843 -31.1843 -31.1612 -31.1612 -31.1188 -31.1188 -31.1091 -31.1091 -31.0130 -31.0130 -30.9782 -30.9782 -23.0196 -23.0196 -23.0063 -23.0063 -22.9580 -22.9580 -22.9432 -22.9432 -20.6414 -20.6414 -20.6172 -20.6172 -20.4570 -20.4570 -20.4106 -20.4106 -20.3562 -20.3562 -20.3303 -20.3303 -20.2968 -20.2968 -20.2678 -20.2678 -20.0884 -20.0884 -20.0613 -20.0613 -20.0260 -20.0260 -19.9753 -19.9753 -19.9460 -19.9460 -19.8965 -19.8965 -19.8403 -19.8403 -19.7837 -19.7837 -4.1864 -4.1864 -4.1597 -4.1597 -4.0544 -4.0544 -4.0171 -4.0171 -2.8856 -2.8856 -2.8592 -2.8592 -2.7783 -2.7783 -2.7179 -2.7179 -2.6012 -2.6012 -2.5489 -2.5489 -2.4765 -2.4765 -2.4572 -2.4572 11.4486 11.4486 12.0147 12.0147 13.4479 13.4479 13.6253 13.6253 13.8208 13.8208 14.1836 14.1836 14.3087 14.3087 14.3425 14.3425 14.5829 14.5829 14.6513 14.6513 14.7230 14.7230 14.8104 14.8104 15.3944 15.3944 15.4130 15.4130 15.5291 15.5291 15.6351 15.6351 15.6918 15.6918 15.7698 15.7698 15.8937 15.8937 16.0880 16.0880 16.3136 16.3136 16.4526 16.4526 16.7530 16.7530 16.8306 16.8306 16.9740 16.9740 17.0354 17.0354 17.1687 17.1687 17.2264 17.2264 17.4020 17.4020 17.5310 17.5310 17.6139 17.6139 17.7734 17.7734 17.8657 17.8657 18.0727 18.0727 18.5660 18.5660 18.6864 18.6864 18.9265 18.9265 19.1018 19.1018 19.3019 19.3019 19.3725 19.3725 19.8621 19.8621 19.9875 19.9875 20.0782 20.0782 20.2592 20.2592 20.4629 20.4629 20.6675 20.6675 20.7778 20.7778 21.0443 21.0443 21.2355 21.2355 21.5022 21.5022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10044 PWs) bands (ev): -61.2460 -61.2460 -61.2281 -61.2281 -61.2090 -61.2090 -61.2029 -61.2029 -61.1775 -61.1775 -61.1775 -61.1775 -61.1651 -61.1651 -61.1409 -61.1409 -31.1979 -31.1979 -31.1908 -31.1908 -31.1891 -31.1891 -31.1258 -31.1258 -31.1057 -31.1057 -31.0907 -31.0907 -31.0652 -31.0652 -30.9797 -30.9797 -23.0143 -23.0143 -22.9828 -22.9828 -22.9827 -22.9827 -22.9490 -22.9490 -20.6352 -20.6352 -20.5290 -20.5290 -20.5282 -20.5282 -20.4131 -20.4131 -20.2724 -20.2724 -20.2602 -20.2602 -20.2181 -20.2181 -20.1754 -20.1754 -20.1512 -20.1512 -20.1487 -20.1487 -20.1245 -20.1245 -20.0603 -20.0603 -19.9376 -19.9376 -19.9241 -19.9241 -19.8772 -19.8772 -19.7587 -19.7587 -4.1726 -4.1726 -4.1151 -4.1151 -4.1053 -4.1053 -4.0378 -4.0378 -2.8993 -2.8993 -2.8228 -2.8228 -2.7919 -2.7919 -2.7030 -2.7030 -2.6199 -2.6199 -2.5211 -2.5211 -2.5066 -2.5066 -2.4473 -2.4473 11.7603 11.7603 12.8070 12.8070 13.2488 13.2488 13.4534 13.4534 13.9166 13.9166 14.2272 14.2272 14.3519 14.3519 14.4333 14.4333 14.8973 14.8973 15.0968 15.0968 15.1566 15.1566 15.2795 15.2795 15.3364 15.3364 15.6408 15.6408 15.7415 15.7415 15.8080 15.8080 15.8665 15.8665 16.0319 16.0319 16.0537 16.0537 16.1639 16.1639 16.1912 16.1912 16.3762 16.3762 16.4561 16.4561 16.5313 16.5313 16.5758 16.5758 16.6277 16.6277 16.6691 16.6691 16.8366 16.8366 16.8608 16.8608 17.0009 17.0009 17.0278 17.0278 17.1708 17.1708 17.1833 17.1833 17.2902 17.2902 18.5796 18.5796 19.2705 19.2705 19.3666 19.3666 19.4339 19.4339 19.5584 19.5584 19.7853 19.7853 19.8638 19.8638 19.9000 19.9000 19.9529 19.9529 20.1347 20.1347 20.4620 20.4620 20.5073 20.5073 20.5597 20.5597 20.7039 20.7039 21.1626 21.1626 21.4257 21.4257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2040 ( 10020 PWs) bands (ev): -61.2417 -61.2417 -61.2328 -61.2328 -61.2083 -61.2083 -61.2059 -61.2059 -61.1776 -61.1776 -61.1775 -61.1775 -61.1573 -61.1573 -61.1457 -61.1457 -31.1907 -31.1907 -31.1900 -31.1900 -31.1840 -31.1840 -31.1505 -31.1505 -31.1047 -31.1047 -31.1015 -31.1015 -31.0299 -31.0299 -30.9933 -30.9933 -23.0104 -23.0104 -22.9992 -22.9992 -22.9657 -22.9657 -22.9534 -22.9534 -20.6205 -20.6205 -20.5825 -20.5825 -20.4591 -20.4591 -20.4053 -20.4053 -20.3199 -20.3199 -20.2830 -20.2830 -20.2216 -20.2216 -20.1979 -20.1979 -20.1633 -20.1633 -20.1596 -20.1596 -20.0589 -20.0589 -19.9972 -19.9972 -19.9911 -19.9911 -19.9124 -19.9124 -19.8545 -19.8545 -19.7867 -19.7867 -4.1640 -4.1640 -4.1415 -4.1415 -4.0758 -4.0758 -4.0484 -4.0484 -2.8897 -2.8897 -2.8568 -2.8568 -2.7567 -2.7567 -2.7099 -2.7099 -2.6080 -2.6080 -2.5592 -2.5592 -2.4783 -2.4783 -2.4550 -2.4550 11.9333 11.9333 12.3794 12.3794 13.4961 13.4961 13.5150 13.5150 14.0668 14.0668 14.4009 14.4009 14.5230 14.5230 14.5613 14.5613 14.6513 14.6513 14.7911 14.7911 14.9983 14.9983 15.0049 15.0049 15.4512 15.4512 15.6449 15.6449 15.6794 15.6794 15.7712 15.7712 15.8210 15.8210 15.8943 15.8943 16.1474 16.1474 16.1593 16.1593 16.2097 16.2097 16.2755 16.2755 16.3725 16.3725 16.4208 16.4208 16.4566 16.4566 16.5325 16.5325 16.6293 16.6293 16.7315 16.7315 17.0453 17.0453 17.0728 17.0728 17.3464 17.3464 17.4762 17.4762 17.7319 17.7319 17.8031 17.8031 18.6099 18.6099 18.7130 18.7130 18.9911 18.9911 19.0755 19.0755 19.3583 19.3583 19.4520 19.4520 19.7695 19.7695 19.8809 19.8809 20.1613 20.1613 20.2458 20.2458 20.4074 20.4074 20.7585 20.7585 20.8224 20.8224 20.9020 20.9020 21.0361 21.0361 21.6221 21.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 10060 PWs) bands (ev): -61.2576 -61.2576 -61.2406 -61.2406 -61.1953 -61.1953 -61.1902 -61.1902 -61.1777 -61.1777 -61.1775 -61.1775 -61.1652 -61.1652 -61.1429 -61.1429 -31.1973 -31.1973 -31.1919 -31.1919 -31.1889 -31.1889 -31.1591 -31.1591 -31.1277 -31.1277 -31.0910 -31.0910 -31.0344 -31.0344 -30.9585 -30.9585 -23.0280 -23.0280 -22.9981 -22.9981 -22.9668 -22.9668 -22.9335 -22.9335 -20.6562 -20.6562 -20.6223 -20.6223 -20.4881 -20.4881 -20.4184 -20.4184 -20.4047 -20.4047 -20.3629 -20.3629 -20.2202 -20.2202 -20.1861 -20.1861 -20.1317 -20.1317 -20.1154 -20.1154 -20.0151 -20.0151 -19.9738 -19.9738 -19.9091 -19.9091 -19.8873 -19.8873 -19.8273 -19.8273 -19.7667 -19.7667 -4.2059 -4.2059 -4.1442 -4.1442 -4.0750 -4.0750 -3.9875 -3.9875 -2.8966 -2.8966 -2.8327 -2.8327 -2.8230 -2.8230 -2.6735 -2.6735 -2.6426 -2.6426 -2.5255 -2.5255 -2.4868 -2.4868 -2.4475 -2.4475 11.0171 11.0171 12.3790 12.3790 13.1114 13.1114 13.5611 13.5611 13.7439 13.7439 13.7790 13.7790 14.3049 14.3049 14.4381 14.4381 14.5077 14.5077 14.5510 14.5510 14.9208 14.9208 15.0816 15.0816 15.1175 15.1175 15.1868 15.1868 15.2540 15.2540 15.4557 15.4557 15.7805 15.7805 16.1578 16.1578 16.2054 16.2054 16.2881 16.2881 16.3693 16.3693 16.5195 16.5195 16.6045 16.6045 16.6699 16.6699 16.7536 16.7536 17.0505 17.0505 17.0936 17.0936 17.2646 17.2646 17.5646 17.5646 17.6578 17.6578 17.7562 17.7562 17.8206 17.8206 18.0990 18.0990 18.2235 18.2235 18.6602 18.6602 18.9766 18.9766 19.1384 19.1384 19.3682 19.3682 19.4589 19.4589 19.7380 19.7380 19.7883 19.7883 19.9956 19.9956 20.1528 20.1528 20.2131 20.2131 20.5391 20.5391 20.5675 20.5675 20.7175 20.7175 20.9965 20.9965 21.3378 21.3378 21.5614 21.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2040 ( 10066 PWs) bands (ev): -61.2538 -61.2538 -61.2454 -61.2454 -61.1946 -61.1946 -61.1925 -61.1925 -61.1776 -61.1776 -61.1776 -61.1776 -61.1581 -61.1581 -61.1474 -61.1474 -31.1926 -31.1926 -31.1913 -31.1913 -31.1845 -31.1845 -31.1666 -31.1666 -31.1250 -31.1250 -31.1111 -31.1111 -31.0061 -31.0061 -30.9718 -30.9718 -23.0230 -23.0230 -23.0095 -23.0095 -22.9545 -22.9545 -22.9393 -22.9393 -20.6511 -20.6511 -20.6349 -20.6349 -20.4490 -20.4490 -20.4099 -20.4099 -20.3944 -20.3944 -20.3508 -20.3508 -20.3024 -20.3024 -20.2768 -20.2768 -20.0743 -20.0743 -20.0452 -20.0452 -20.0139 -20.0139 -19.9605 -19.9605 -19.9261 -19.9261 -19.8776 -19.8776 -19.8293 -19.8293 -19.7896 -19.7896 -4.1953 -4.1953 -4.1674 -4.1674 -4.0450 -4.0450 -4.0042 -4.0042 -2.8968 -2.8968 -2.8393 -2.8393 -2.7999 -2.7999 -2.7179 -2.7179 -2.6012 -2.6012 -2.5359 -2.5359 -2.4915 -2.4915 -2.4475 -2.4475 11.2559 11.2559 11.8582 11.8582 13.4806 13.4806 13.6575 13.6575 13.7272 13.7272 13.9711 13.9711 14.0396 14.0396 14.2989 14.2989 14.4855 14.4855 14.5523 14.5523 14.7704 14.7704 14.8822 14.8822 15.2880 15.2880 15.3914 15.3914 15.4946 15.4946 15.5617 15.5617 15.6104 15.6104 15.6923 15.6923 15.8771 15.8771 15.9611 15.9611 16.5000 16.5000 16.6277 16.6277 16.9213 16.9213 17.0176 17.0176 17.1103 17.1103 17.1601 17.1601 17.3399 17.3399 17.3901 17.3901 17.5368 17.5368 17.6692 17.6692 17.7551 17.7551 18.0048 18.0048 18.0825 18.0825 18.2233 18.2233 18.4634 18.4634 18.7256 18.7256 18.9277 18.9277 19.1051 19.1051 19.2650 19.2650 19.3691 19.3691 19.5827 19.5827 19.8360 19.8360 20.2622 20.2622 20.3833 20.3833 20.5831 20.5831 20.6483 20.6483 20.7627 20.7627 20.9724 20.9724 21.4529 21.4529 21.6817 21.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4200 0.4200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10068 PWs) bands (ev): -61.2459 -61.2459 -61.2281 -61.2281 -61.2090 -61.2090 -61.2029 -61.2029 -61.1776 -61.1776 -61.1776 -61.1776 -61.1652 -61.1652 -61.1410 -61.1410 -31.1981 -31.1981 -31.1906 -31.1906 -31.1887 -31.1887 -31.1272 -31.1272 -31.1049 -31.1049 -31.0910 -31.0910 -31.0652 -31.0652 -30.9795 -30.9795 -23.0141 -23.0141 -22.9835 -22.9835 -22.9819 -22.9819 -22.9494 -22.9494 -20.6223 -20.6223 -20.5794 -20.5794 -20.4611 -20.4611 -20.4176 -20.4176 -20.3344 -20.3344 -20.2745 -20.2745 -20.2062 -20.2062 -20.1771 -20.1771 -20.1613 -20.1613 -20.1325 -20.1325 -20.0849 -20.0849 -20.0339 -20.0339 -19.9761 -19.9761 -19.9158 -19.9158 -19.8627 -19.8627 -19.7745 -19.7745 -4.1739 -4.1739 -4.1219 -4.1219 -4.1004 -4.1004 -4.0351 -4.0351 -2.9139 -2.9139 -2.8057 -2.8057 -2.7981 -2.7981 -2.6828 -2.6828 -2.6323 -2.6323 -2.5373 -2.5373 -2.5034 -2.5034 -2.4377 -2.4377 11.7476 11.7476 12.9645 12.9645 13.2691 13.2691 13.5405 13.5405 13.8520 13.8520 14.1873 14.1873 14.2750 14.2750 14.5241 14.5241 14.6743 14.6743 14.8344 14.8344 15.1717 15.1717 15.3534 15.3534 15.3982 15.3982 15.5101 15.5101 15.5273 15.5273 15.6190 15.6190 15.8148 15.8148 15.8715 15.8715 16.1116 16.1116 16.2057 16.2057 16.2949 16.2949 16.3510 16.3510 16.4708 16.4708 16.5760 16.5760 16.6262 16.6262 16.6796 16.6796 16.7422 16.7422 16.8450 16.8450 16.9850 16.9850 17.0235 17.0235 17.2017 17.2017 17.3628 17.3628 17.5034 17.5034 17.6377 17.6377 18.4406 18.4406 18.8144 18.8144 18.9967 18.9967 19.2117 19.2117 19.3460 19.3460 19.5093 19.5093 19.9199 19.9199 20.1318 20.1318 20.2998 20.2998 20.3714 20.3714 20.4994 20.4994 20.7108 20.7108 20.7945 20.7945 21.0656 21.0656 21.2261 21.2261 21.4973 21.4973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7944 0.7944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2040 ( 10064 PWs) bands (ev): -61.2418 -61.2418 -61.2328 -61.2328 -61.2084 -61.2084 -61.2059 -61.2059 -61.1776 -61.1776 -61.1776 -61.1776 -61.1574 -61.1574 -61.1458 -61.1458 -31.1911 -31.1911 -31.1893 -31.1893 -31.1841 -31.1841 -31.1510 -31.1510 -31.1049 -31.1049 -31.1017 -31.1017 -31.0298 -31.0298 -30.9933 -30.9933 -23.0103 -23.0103 -22.9991 -22.9991 -22.9658 -22.9658 -22.9537 -22.9537 -20.6130 -20.6130 -20.5912 -20.5912 -20.4330 -20.4330 -20.4027 -20.4027 -20.3460 -20.3460 -20.3050 -20.3050 -20.2485 -20.2485 -20.2235 -20.2235 -20.1304 -20.1304 -20.1108 -20.1108 -20.0561 -20.0561 -20.0103 -20.0103 -19.9775 -19.9775 -19.9013 -19.9013 -19.8629 -19.8629 -19.8021 -19.8021 -4.1661 -4.1661 -4.1430 -4.1430 -4.0757 -4.0757 -4.0452 -4.0452 -2.9139 -2.9139 -2.8229 -2.8229 -2.7790 -2.7790 -2.6817 -2.6817 -2.6267 -2.6267 -2.5456 -2.5456 -2.5083 -2.5083 -2.4348 -2.4348 11.9371 11.9371 12.4386 12.4386 13.5140 13.5140 13.5935 13.5935 14.1227 14.1227 14.3525 14.3525 14.4013 14.4013 14.4965 14.4965 14.6335 14.6335 14.7180 14.7180 14.9620 14.9620 15.0057 15.0057 15.3977 15.3977 15.5396 15.5396 15.6387 15.6387 15.7059 15.7059 15.7279 15.7279 15.8178 15.8178 15.9602 15.9602 16.0679 16.0679 16.2148 16.2148 16.3129 16.3129 16.4020 16.4020 16.4281 16.4281 16.5352 16.5352 16.6166 16.6166 16.7539 16.7539 16.9243 16.9243 17.1986 17.1986 17.3581 17.3581 17.5382 17.5382 17.6924 17.6924 17.7723 17.7723 17.8627 17.8627 18.4217 18.4217 18.5251 18.5251 18.7697 18.7697 18.9506 18.9506 19.2173 19.2173 19.3998 19.3998 19.5625 19.5625 19.7648 19.7648 20.3393 20.3393 20.5336 20.5336 20.6637 20.6637 20.7492 20.7492 20.9782 20.9782 21.2287 21.2287 21.3412 21.3412 21.5739 21.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9395 0.9395 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10086 PWs) bands (ev): -61.2394 -61.2394 -61.2161 -61.2161 -61.2161 -61.2161 -61.2149 -61.2149 -61.1777 -61.1777 -61.1777 -61.1777 -61.1652 -61.1652 -61.1405 -61.1405 -31.1985 -31.1985 -31.1901 -31.1901 -31.1883 -31.1883 -31.0983 -31.0983 -31.0965 -31.0965 -31.0938 -31.0938 -31.0903 -31.0903 -30.9882 -30.9882 -22.9997 -22.9997 -22.9983 -22.9983 -22.9667 -22.9667 -22.9651 -22.9651 -20.6073 -20.6073 -20.5720 -20.5720 -20.4311 -20.4311 -20.3932 -20.3932 -20.3421 -20.3421 -20.2707 -20.2707 -20.2051 -20.2051 -20.1873 -20.1873 -20.1315 -20.1315 -20.1155 -20.1155 -20.1033 -20.1033 -20.0696 -20.0696 -20.0139 -20.0139 -19.9287 -19.9287 -19.8614 -19.8614 -19.7913 -19.7913 -4.1526 -4.1526 -4.1357 -4.1357 -4.0903 -4.0903 -4.0593 -4.0593 -2.9274 -2.9274 -2.8065 -2.8065 -2.7718 -2.7718 -2.6696 -2.6696 -2.6416 -2.6416 -2.5537 -2.5537 -2.5051 -2.5051 -2.4284 -2.4284 12.1191 12.1191 13.3127 13.3127 13.4327 13.4327 13.5176 13.5176 13.7761 13.7761 14.3490 14.3490 14.3944 14.3944 14.5128 14.5128 14.6228 14.6228 14.6329 14.6329 15.2234 15.2234 15.2776 15.2776 15.5013 15.5013 15.5598 15.5598 15.5766 15.5766 15.6796 15.6796 15.7692 15.7692 15.8288 15.8288 15.8860 15.8860 16.0298 16.0298 16.0650 16.0650 16.1200 16.1200 16.3760 16.3760 16.4467 16.4467 16.7066 16.7066 16.7301 16.7301 16.7686 16.7686 16.9101 16.9101 17.0393 17.0393 17.2060 17.2060 17.3160 17.3160 17.3704 17.3704 17.5749 17.5749 17.5923 17.5923 18.3645 18.3645 18.4746 18.4746 18.6453 18.6453 18.7094 18.7094 18.8602 18.8602 19.3635 19.3635 20.2011 20.2011 20.3724 20.3724 20.5376 20.5376 20.5582 20.5582 20.7130 20.7130 20.8169 20.8169 21.1447 21.1447 21.1758 21.1758 21.1851 21.1851 21.4465 21.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.2407 0.2407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2040 ( 10065 PWs) bands (ev): -61.2346 -61.2346 -61.2227 -61.2227 -61.2161 -61.2161 -61.2161 -61.2161 -61.1776 -61.1776 -61.1776 -61.1776 -61.1572 -61.1572 -61.1454 -61.1454 -31.1906 -31.1906 -31.1882 -31.1882 -31.1841 -31.1841 -31.1463 -31.1463 -31.0972 -31.0972 -31.0937 -31.0937 -31.0411 -31.0411 -31.0025 -31.0025 -23.0002 -23.0002 -22.9987 -22.9987 -22.9661 -22.9661 -22.9647 -22.9647 -20.5978 -20.5978 -20.5789 -20.5789 -20.4067 -20.4067 -20.3801 -20.3801 -20.3514 -20.3514 -20.3184 -20.3184 -20.2471 -20.2471 -20.1651 -20.1651 -20.1297 -20.1297 -20.1118 -20.1118 -20.1061 -20.1061 -20.0644 -20.0644 -19.9674 -19.9674 -19.8902 -19.8902 -19.8883 -19.8883 -19.8205 -19.8205 -4.1529 -4.1529 -4.1331 -4.1331 -4.0889 -4.0889 -4.0616 -4.0616 -2.9292 -2.9292 -2.8100 -2.8100 -2.7697 -2.7697 -2.6551 -2.6551 -2.6419 -2.6419 -2.5564 -2.5564 -2.5211 -2.5211 -2.4227 -2.4227 12.2846 12.2846 12.7659 12.7659 13.4860 13.4860 13.6067 13.6067 14.3005 14.3005 14.3364 14.3364 14.4848 14.4848 14.5662 14.5662 14.6053 14.6053 14.6903 14.6903 15.2355 15.2355 15.3116 15.3116 15.3567 15.3567 15.4252 15.4252 15.5346 15.5346 15.5868 15.5868 15.7489 15.7489 15.7768 15.7768 15.8395 15.8395 15.9123 15.9123 16.0061 16.0061 16.0684 16.0684 16.1041 16.1041 16.1163 16.1163 16.5232 16.5232 16.6103 16.6103 17.0099 17.0099 17.0854 17.0854 17.2269 17.2269 17.3366 17.3366 17.6578 17.6578 17.7077 17.7077 17.7892 17.7892 17.8600 17.8600 18.3064 18.3064 18.3671 18.3671 18.4081 18.4081 18.8073 18.8073 18.8464 18.8464 19.1551 19.1551 19.7048 19.7048 19.8149 19.8149 20.4814 20.4814 20.5727 20.5727 20.9640 20.9640 21.0086 21.0086 21.1949 21.1949 21.3988 21.3988 21.4158 21.4158 21.4981 21.4981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9768 0.9768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.4590 ev ! total energy = -1761.75238156 Ry Harris-Foulkes estimate = -1761.75238156 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -355.93253159 Ry hartree contribution = 259.82347423 Ry xc contribution = -390.20409820 Ry ewald contribution = -1275.43878325 Ry smearing contrib. (-TS) = -0.00044275 Ry convergence has been achieved in 10 iterations Writing output data file YRe2.save init_run : 6.57s CPU 6.79s WALL ( 1 calls) electrons : 191.20s CPU 192.90s WALL ( 1 calls) Called by init_run: wfcinit : 6.21s CPU 6.35s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 167.63s CPU 169.00s WALL ( 11 calls) sum_band : 21.83s CPU 22.09s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 1.58s CPU 1.61s WALL ( 11 calls) mix_rho : 0.06s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 322 calls) cegterg : 164.63s CPU 165.93s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.48s CPU 2.47s WALL ( 154 calls) addusdens : 0.55s CPU 0.57s WALL ( 11 calls) Called by *egterg: h_psi : 96.72s CPU 97.96s WALL ( 674 calls) s_psi : 10.38s CPU 10.42s WALL ( 674 calls) g_psi : 0.09s CPU 0.09s WALL ( 506 calls) cdiaghg : 46.86s CPU 47.04s WALL ( 646 calls) cegterg:over : 6.35s CPU 6.25s WALL ( 506 calls) cegterg:upda : 3.52s CPU 3.59s WALL ( 506 calls) cegterg:last : 1.62s CPU 1.62s WALL ( 154 calls) cdiaghg:chol : 1.90s CPU 1.97s WALL ( 646 calls) cdiaghg:inve : 1.61s CPU 1.64s WALL ( 646 calls) cdiaghg:para : 3.51s CPU 3.52s WALL ( 1292 calls) Called by h_psi: h_psi:vloc : 80.79s CPU 81.92s WALL ( 674 calls) h_psi:vnl : 15.82s CPU 15.92s WALL ( 674 calls) add_vuspsi : 8.17s CPU 8.19s WALL ( 674 calls) General routines calbec : 10.57s CPU 10.68s WALL ( 828 calls) fft : 0.30s CPU 0.30s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 93.14s CPU 94.47s WALL ( 374588 calls) interpolate : 0.10s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 67.57s CPU 68.65s WALL ( 375011 calls) PWSCF : 3m28.04s CPU 3m33.88s WALL This run was terminated on: 8:47: 0 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=