Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 67 34 9 4453 1598 240 Max 68 35 11 4460 1619 246 Sum 2437 1237 361 160443 57897 8737 bravais-lattice index = 14 lattice parameter (alat) = 9.4052 a.u. unit-cell volume = 1179.2526 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 9.405166 celldm(2)= 1.000000 celldm(3)= 1.636729 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 1.636729 ) 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 0.610975 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Fe 8.00 55.84500 Fe( 1.00) Sc 11.00 44.95590 Sc( 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 ) ( -0.8183645 ) 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 ) ( 0.8183645 ) 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 ) ( -0.8183645 ) 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 ) ( -0.8183645 ) 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 ) ( 0.8183645 ) 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 ) ( 0.8183645 ) 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 ) ( 0.8183645 ) 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 ) ( -0.8183645 ) 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 ) ( 0.8183645 ) 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 ) ( 0.8183645 ) 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 ) ( -0.8183645 ) 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 ) ( -0.8183645 ) 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 0.2036582), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2036582), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2036582), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2036582), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2036582), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2036582), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2036582), 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: 160443 G-vectors FFT dimensions: ( 64, 64, 100) Smooth grid: 57897 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 424, 130) NL pseudopotentials 1.32 Mb ( 212, 408) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4460) G-vector shells 0.02 Mb ( 2119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.36 Mb ( 424, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.62 Mb ( 408, 2, 130) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 107.98546, renormalised to 108.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.04E-04, avg # of iterations = 4.0 total cpu time spent up to now is 21.9 secs total energy = -880.87909442 Ry Harris-Foulkes estimate = -881.83000377 Ry estimated scf accuracy < 1.26297422 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 5.2 total cpu time spent up to now is 35.1 secs total energy = -879.31385764 Ry Harris-Foulkes estimate = -883.62631938 Ry estimated scf accuracy < 19.55947346 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 6.1 total cpu time spent up to now is 48.7 secs total energy = -881.11016689 Ry Harris-Foulkes estimate = -881.79347864 Ry estimated scf accuracy < 3.87967879 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 5.0 total cpu time spent up to now is 58.4 secs total energy = -881.11570723 Ry Harris-Foulkes estimate = -882.20485307 Ry estimated scf accuracy < 13.30183526 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.9 total cpu time spent up to now is 65.1 secs total energy = -881.45555222 Ry Harris-Foulkes estimate = -881.48305860 Ry estimated scf accuracy < 0.43277766 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 5.9 total cpu time spent up to now is 73.1 secs total energy = -881.51626233 Ry Harris-Foulkes estimate = -881.52173953 Ry estimated scf accuracy < 0.10499653 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-05, avg # of iterations = 5.8 total cpu time spent up to now is 85.4 secs total energy = -881.55079953 Ry Harris-Foulkes estimate = -881.56103990 Ry estimated scf accuracy < 0.26995014 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-05, avg # of iterations = 1.0 total cpu time spent up to now is 91.0 secs total energy = -881.54649935 Ry Harris-Foulkes estimate = -881.55215688 Ry estimated scf accuracy < 0.12742820 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-05, avg # of iterations = 1.0 total cpu time spent up to now is 96.5 secs total energy = -881.54070993 Ry Harris-Foulkes estimate = -881.54754493 Ry estimated scf accuracy < 0.08605420 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-05, avg # of iterations = 1.0 total cpu time spent up to now is 102.1 secs total energy = -881.53909954 Ry Harris-Foulkes estimate = -881.54258991 Ry estimated scf accuracy < 0.01798479 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 5.2 total cpu time spent up to now is 115.1 secs total energy = -881.54854891 Ry Harris-Foulkes estimate = -881.55293713 Ry estimated scf accuracy < 0.07778413 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 120.6 secs total energy = -881.54745070 Ry Harris-Foulkes estimate = -881.54893422 Ry estimated scf accuracy < 0.05078283 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 126.2 secs total energy = -881.54398600 Ry Harris-Foulkes estimate = -881.54767356 Ry estimated scf accuracy < 0.03531369 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 131.8 secs total energy = -881.54512479 Ry Harris-Foulkes estimate = -881.54476568 Ry estimated scf accuracy < 0.01163879 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 137.4 secs total energy = -881.54492852 Ry Harris-Foulkes estimate = -881.54534643 Ry estimated scf accuracy < 0.01351884 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.4 total cpu time spent up to now is 143.1 secs total energy = -881.54368965 Ry Harris-Foulkes estimate = -881.54517196 Ry estimated scf accuracy < 0.00925033 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-06, avg # of iterations = 6.3 total cpu time spent up to now is 155.3 secs total energy = -881.54882339 Ry Harris-Foulkes estimate = -881.54864278 Ry estimated scf accuracy < 0.01599540 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-06, avg # of iterations = 1.1 total cpu time spent up to now is 160.9 secs total energy = -881.54755231 Ry Harris-Foulkes estimate = -881.54883619 Ry estimated scf accuracy < 0.01717419 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 166.5 secs total energy = -881.54705035 Ry Harris-Foulkes estimate = -881.54767111 Ry estimated scf accuracy < 0.00980519 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-06, avg # of iterations = 1.1 total cpu time spent up to now is 172.1 secs total energy = -881.54733782 Ry Harris-Foulkes estimate = -881.54724136 Ry estimated scf accuracy < 0.00383332 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-06, avg # of iterations = 1.0 total cpu time spent up to now is 177.7 secs total energy = -881.54723622 Ry Harris-Foulkes estimate = -881.54739487 Ry estimated scf accuracy < 0.00421249 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-06, avg # of iterations = 1.0 total cpu time spent up to now is 183.2 secs total energy = -881.54720146 Ry Harris-Foulkes estimate = -881.54727960 Ry estimated scf accuracy < 0.00278537 Ry iteration # 23 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 188.8 secs total energy = -881.54701409 Ry Harris-Foulkes estimate = -881.54722847 Ry estimated scf accuracy < 0.00211880 Ry iteration # 24 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 3.6 total cpu time spent up to now is 195.4 secs total energy = -881.54706339 Ry Harris-Foulkes estimate = -881.54710870 Ry estimated scf accuracy < 0.00050410 Ry iteration # 25 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 6.1 total cpu time spent up to now is 207.6 secs total energy = -881.54739934 Ry Harris-Foulkes estimate = -881.54740966 Ry estimated scf accuracy < 0.00074713 Ry iteration # 26 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 1.0 total cpu time spent up to now is 213.2 secs total energy = -881.54736145 Ry Harris-Foulkes estimate = -881.54739998 Ry estimated scf accuracy < 0.00067190 Ry iteration # 27 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 1.0 total cpu time spent up to now is 218.7 secs total energy = -881.54736244 Ry Harris-Foulkes estimate = -881.54736617 Ry estimated scf accuracy < 0.00035736 Ry iteration # 28 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 1.0 total cpu time spent up to now is 224.3 secs total energy = -881.54731825 Ry Harris-Foulkes estimate = -881.54736341 Ry estimated scf accuracy < 0.00033392 Ry iteration # 29 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 229.9 secs total energy = -881.54732036 Ry Harris-Foulkes estimate = -881.54732987 Ry estimated scf accuracy < 0.00006584 Ry iteration # 30 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-08, avg # of iterations = 5.7 total cpu time spent up to now is 241.1 secs total energy = -881.54736627 Ry Harris-Foulkes estimate = -881.54736577 Ry estimated scf accuracy < 0.00014722 Ry iteration # 31 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-08, avg # of iterations = 1.1 total cpu time spent up to now is 246.8 secs total energy = -881.54736251 Ry Harris-Foulkes estimate = -881.54736637 Ry estimated scf accuracy < 0.00015186 Ry iteration # 32 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 252.3 secs total energy = -881.54735594 Ry Harris-Foulkes estimate = -881.54736264 Ry estimated scf accuracy < 0.00012750 Ry iteration # 33 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 257.9 secs total energy = -881.54734432 Ry Harris-Foulkes estimate = -881.54735659 Ry estimated scf accuracy < 0.00007806 Ry iteration # 34 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-08, avg # of iterations = 3.0 total cpu time spent up to now is 264.3 secs total energy = -881.54734918 Ry Harris-Foulkes estimate = -881.54734924 Ry estimated scf accuracy < 0.00000524 Ry iteration # 35 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-09, avg # of iterations = 5.5 total cpu time spent up to now is 277.4 secs total energy = -881.54735394 Ry Harris-Foulkes estimate = -881.54735497 Ry estimated scf accuracy < 0.00001002 Ry iteration # 36 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-09, avg # of iterations = 1.0 total cpu time spent up to now is 283.0 secs total energy = -881.54735390 Ry Harris-Foulkes estimate = -881.54735408 Ry estimated scf accuracy < 0.00000418 Ry iteration # 37 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 1.0 total cpu time spent up to now is 288.6 secs total energy = -881.54735378 Ry Harris-Foulkes estimate = -881.54735394 Ry estimated scf accuracy < 0.00000299 Ry iteration # 38 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 1.0 total cpu time spent up to now is 294.2 secs total energy = -881.54735384 Ry Harris-Foulkes estimate = -881.54735382 Ry estimated scf accuracy < 0.00000180 Ry iteration # 39 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 1.4 total cpu time spent up to now is 299.9 secs total energy = -881.54735388 Ry Harris-Foulkes estimate = -881.54735388 Ry estimated scf accuracy < 0.00000167 Ry iteration # 40 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 1.9 total cpu time spent up to now is 306.3 secs total energy = -881.54735393 Ry Harris-Foulkes estimate = -881.54735393 Ry estimated scf accuracy < 0.00000127 Ry iteration # 41 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.5 total cpu time spent up to now is 312.9 secs total energy = -881.54735399 Ry Harris-Foulkes estimate = -881.54735399 Ry estimated scf accuracy < 0.00000088 Ry iteration # 42 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-10, avg # of iterations = 5.5 total cpu time spent up to now is 320.6 secs total energy = -881.54735408 Ry Harris-Foulkes estimate = -881.54735408 Ry estimated scf accuracy < 0.00000025 Ry iteration # 43 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 5.5 total cpu time spent up to now is 330.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7295 PWs) bands (ev): -37.0000 -37.0000 -36.9770 -36.9770 -36.9327 -36.9327 -36.9098 -36.9098 -16.0420 -16.0420 -16.0088 -16.0088 -15.9234 -15.9234 -15.8452 -15.8452 -15.5622 -15.5622 -15.5452 -15.5452 -15.5391 -15.5391 -15.4430 -15.4430 -15.4005 -15.4005 -15.3370 -15.3370 -15.3337 -15.3337 -15.3099 -15.3099 5.0052 5.0052 6.8324 6.8324 7.7438 7.7438 8.4095 8.4095 8.8476 8.8476 8.9763 8.9763 9.0361 9.0361 9.0509 9.0509 9.2221 9.2221 9.2447 9.2447 9.4228 9.4228 9.5777 9.5777 9.6917 9.6917 9.7082 9.7082 10.0403 10.0403 10.0611 10.0611 10.1982 10.1982 10.2289 10.2289 10.3493 10.3493 10.4955 10.4955 10.4960 10.4960 10.5287 10.5287 10.5396 10.5396 10.9245 10.9245 10.9323 10.9323 10.9413 10.9413 11.8195 11.8195 11.8880 11.8880 11.9418 11.9418 11.9549 11.9549 11.9710 11.9710 11.9820 11.9820 11.9825 11.9825 11.9925 11.9925 12.0046 12.0046 12.0609 12.0609 12.0658 12.0658 12.0727 12.0727 12.0803 12.0803 12.1493 12.1493 12.2029 12.2029 12.2960 12.2960 12.3104 12.3104 12.3506 12.3506 12.6506 12.6506 12.8248 12.8248 12.8430 12.8430 12.9228 12.9228 13.3476 13.3477 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 0.9980 0.9980 0.9947 0.9947 0.9830 0.9830 0.9626 0.9626 0.9611 0.9611 0.9222 0.9222 0.8301 0.8301 0.0721 0.0721 0.0518 0.0518 0.0317 0.0317 0.0184 0.0184 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 k = 0.0000 0.0000 0.2037 ( 7289 PWs) bands (ev): -36.9955 -36.9955 -36.9844 -36.9844 -36.9253 -36.9253 -36.9143 -36.9143 -16.0360 -16.0360 -16.0204 -16.0204 -15.9016 -15.9016 -15.8638 -15.8638 -15.5568 -15.5568 -15.5453 -15.5453 -15.5241 -15.5241 -15.4779 -15.4779 -15.3741 -15.3741 -15.3471 -15.3471 -15.3273 -15.3273 -15.3155 -15.3155 5.2858 5.2858 6.0584 6.0584 8.3151 8.3151 8.4094 8.4094 8.7588 8.7588 9.0783 9.0783 9.0945 9.0945 9.1192 9.1192 9.1727 9.1727 9.1892 9.1892 9.3648 9.3648 9.6618 9.6618 9.7851 9.7851 9.8061 9.8061 9.9840 9.9840 10.0154 10.0154 10.1454 10.1454 10.1527 10.1527 10.2636 10.2636 10.2716 10.2716 10.6319 10.6319 10.9286 10.9286 10.9289 10.9289 11.0888 11.0888 11.1295 11.1295 11.1510 11.1510 11.4983 11.4983 11.5000 11.5000 11.5095 11.5095 11.5202 11.5202 11.5341 11.5341 11.5702 11.5702 11.9786 11.9786 11.9881 11.9881 11.9948 11.9948 12.0106 12.0106 12.0682 12.0682 12.0822 12.0822 12.1619 12.1619 12.2016 12.2016 12.2040 12.2040 12.2398 12.2398 12.6772 12.6772 12.6901 12.6901 13.0614 13.0614 13.1286 13.1286 13.1477 13.1477 13.2184 13.2184 13.2349 13.2349 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 0.9706 0.9706 0.9427 0.9427 0.9095 0.9095 0.7590 0.7590 0.0437 0.0437 0.0160 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7283 PWs) bands (ev): -36.9960 -36.9960 -36.9730 -36.9730 -36.9367 -36.9367 -36.9138 -36.9138 -16.0366 -16.0366 -16.0040 -16.0040 -15.9322 -15.9322 -15.8620 -15.8620 -15.5560 -15.5560 -15.5416 -15.5416 -15.5351 -15.5351 -15.4363 -15.4363 -15.4060 -15.4060 -15.3397 -15.3397 -15.3315 -15.3315 -15.3108 -15.3108 5.2583 5.2583 7.0223 7.0223 7.9124 7.9124 8.5101 8.5101 8.8887 8.8887 8.9319 8.9319 9.0108 9.0108 9.0910 9.0910 9.1616 9.1616 9.3819 9.3819 9.4317 9.4317 9.6746 9.6746 9.7150 9.7150 9.7544 9.7544 9.9882 9.9882 10.0962 10.0962 10.1984 10.1984 10.3059 10.3059 10.4247 10.4247 10.4740 10.4740 10.4982 10.4982 10.5407 10.5407 10.5607 10.5607 10.7549 10.7549 10.8185 10.8185 10.8803 10.8803 11.3045 11.3045 11.4862 11.4862 11.5323 11.5323 11.5535 11.5535 11.6403 11.6403 11.6675 11.6675 11.8101 11.8101 11.9005 11.9005 11.9444 11.9444 12.0357 12.0357 12.1060 12.1060 12.1268 12.1268 12.1617 12.1617 12.2014 12.2014 12.4496 12.4496 12.4644 12.4644 12.5316 12.5316 12.5786 12.5786 12.5860 12.5860 12.7131 12.7131 12.7877 12.7877 12.8497 12.8497 12.9446 12.9446 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 0.9999 0.9999 0.9976 0.9976 0.3328 0.3328 0.0028 0.0028 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2037 ( 7253 PWs) bands (ev): -36.9916 -36.9916 -36.9807 -36.9807 -36.9290 -36.9290 -36.9182 -36.9182 -16.0308 -16.0308 -16.0156 -16.0156 -15.9117 -15.9117 -15.8779 -15.8779 -15.5552 -15.5552 -15.5459 -15.5459 -15.5142 -15.5142 -15.4705 -15.4705 -15.3784 -15.3784 -15.3502 -15.3502 -15.3259 -15.3259 -15.3152 -15.3152 5.5313 5.5313 6.2805 6.2805 8.4502 8.4502 8.5158 8.5158 8.7700 8.7700 8.9540 8.9540 9.0755 9.0755 9.1551 9.1551 9.2819 9.2819 9.3017 9.3017 9.4098 9.4098 9.6678 9.6678 9.7711 9.7711 9.8589 9.8589 9.9655 9.9655 10.0676 10.0676 10.1296 10.1296 10.2006 10.2006 10.2329 10.2329 10.3012 10.3012 10.6245 10.6245 10.8488 10.8488 10.9218 10.9218 10.9578 10.9578 11.0202 11.0202 11.0515 11.0515 11.2257 11.2257 11.3011 11.3011 11.3220 11.3220 11.4090 11.4090 11.4515 11.4515 11.5628 11.5628 11.7697 11.7697 11.8368 11.8368 11.8888 11.8888 11.9052 11.9052 11.9865 11.9865 12.0313 12.0313 12.0752 12.0752 12.2067 12.2067 12.2553 12.2553 12.3275 12.3275 12.5427 12.5427 12.6169 12.6169 12.7771 12.7771 12.8158 12.8158 13.0376 13.0376 13.1338 13.1338 13.2818 13.2818 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 0.9999 0.9999 0.9487 0.9487 0.4072 0.4072 0.0266 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7252 PWs) bands (ev): -36.9856 -36.9856 -36.9628 -36.9628 -36.9469 -36.9469 -36.9241 -36.9241 -16.0227 -16.0227 -15.9899 -15.9899 -15.9533 -15.9533 -15.8972 -15.8972 -15.5651 -15.5651 -15.5233 -15.5233 -15.5150 -15.5150 -15.4362 -15.4362 -15.4056 -15.4056 -15.3465 -15.3465 -15.3304 -15.3304 -15.3101 -15.3101 5.9669 5.9669 7.5070 7.5070 8.3185 8.3185 8.3238 8.3238 8.6722 8.6722 8.9672 8.9672 9.0037 9.0037 9.2254 9.2254 9.3477 9.3477 9.3578 9.3578 9.7572 9.7572 9.7959 9.7959 9.8647 9.8647 9.8856 9.8856 9.9315 9.9315 10.1399 10.1399 10.2104 10.2104 10.3085 10.3085 10.3656 10.3656 10.4670 10.4670 10.5435 10.5435 10.5842 10.5842 10.5942 10.5942 10.6649 10.6649 10.7095 10.7095 10.7244 10.7244 10.7269 10.7269 10.9797 10.9797 11.0121 11.0121 11.0373 11.0373 11.0667 11.0667 11.0989 11.0989 11.2863 11.2863 11.4523 11.4523 11.7483 11.7483 11.9822 11.9822 12.0894 12.0894 12.1223 12.1223 12.1493 12.1493 12.1839 12.1839 12.2932 12.2932 12.3248 12.3248 12.4521 12.4521 12.6169 12.6169 12.8749 12.8749 12.9173 12.9173 12.9458 12.9458 13.1793 13.1793 13.3027 13.3027 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 0.9620 0.9620 0.0095 0.0095 0.0009 0.0009 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 k = 0.0000 0.3849 0.2037 ( 7242 PWs) bands (ev): -36.9818 -36.9818 -36.9717 -36.9717 -36.9380 -36.9380 -36.9279 -36.9279 -16.0172 -16.0172 -16.0027 -16.0027 -15.9347 -15.9347 -15.9085 -15.9085 -15.5599 -15.5599 -15.5433 -15.5433 -15.4896 -15.4896 -15.4563 -15.4563 -15.3868 -15.3868 -15.3592 -15.3592 -15.3235 -15.3235 -15.3135 -15.3135 6.2153 6.2153 6.8856 6.8856 8.3367 8.3367 8.5445 8.5445 8.8423 8.8423 8.9685 8.9685 9.0925 9.0925 9.2460 9.2460 9.3262 9.3262 9.4749 9.4749 9.5665 9.5665 9.6055 9.6055 9.9685 9.9685 10.0116 10.0116 10.0367 10.0367 10.0948 10.0948 10.2022 10.2022 10.2058 10.2058 10.3525 10.3525 10.3779 10.3779 10.4165 10.4165 10.4516 10.4516 10.6521 10.6521 10.7230 10.7230 10.8028 10.8028 10.8549 10.8549 10.8853 10.8853 10.9299 10.9299 11.0315 11.0315 11.0813 11.0813 11.2039 11.2039 11.2142 11.2142 11.3808 11.3808 11.5389 11.5389 11.7441 11.7441 11.7992 11.7992 11.8748 11.8748 11.9511 11.9511 11.9670 11.9670 12.0196 12.0196 12.2221 12.2221 12.2667 12.2667 12.5970 12.5970 12.6323 12.6323 12.6572 12.6572 12.8749 12.8749 13.1146 13.1146 13.2454 13.2454 13.5693 13.5693 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 0.9960 0.9960 0.9873 0.9873 0.6181 0.6181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7224 PWs) bands (ev): -36.9774 -36.9774 -36.9551 -36.9551 -36.9546 -36.9546 -36.9323 -36.9323 -16.0117 -16.0117 -15.9755 -15.9755 -15.9701 -15.9701 -15.9190 -15.9190 -15.5700 -15.5700 -15.5152 -15.5152 -15.5028 -15.5028 -15.4387 -15.4387 -15.4052 -15.4052 -15.3440 -15.3440 -15.3361 -15.3361 -15.3085 -15.3085 6.7398 6.7398 7.3801 7.3801 8.1862 8.1862 8.4014 8.4014 8.5688 8.5688 9.0577 9.0577 9.1767 9.1767 9.2622 9.2622 9.3109 9.3109 9.5245 9.5245 9.8112 9.8112 9.8658 9.8658 9.9850 9.9850 10.0685 10.0685 10.0831 10.0831 10.1904 10.1904 10.2015 10.2015 10.2225 10.2225 10.3736 10.3736 10.3831 10.3831 10.4307 10.4307 10.5035 10.5035 10.5293 10.5293 10.5698 10.5698 10.5945 10.5945 10.6219 10.6219 10.6931 10.6931 10.7127 10.7127 10.7542 10.7542 10.8036 10.8036 10.8973 10.8973 10.9216 10.9216 11.0130 11.0130 11.1155 11.1155 11.7303 11.7303 12.0019 12.0019 12.0470 12.0470 12.0569 12.0569 12.1057 12.1057 12.1216 12.1216 12.1966 12.1966 12.3559 12.3559 12.4022 12.4022 12.6642 12.6642 12.9196 12.9196 13.0726 13.0726 13.2065 13.2065 13.3292 13.3292 13.3753 13.3753 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 0.8564 0.8564 0.1784 0.1784 0.0949 0.0949 0.0029 0.0029 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2037 ( 7238 PWs) bands (ev): -36.9743 -36.9743 -36.9661 -36.9661 -36.9436 -36.9436 -36.9353 -36.9353 -16.0066 -16.0066 -15.9930 -15.9930 -15.9488 -15.9488 -15.9276 -15.9276 -15.5632 -15.5632 -15.5418 -15.5418 -15.4759 -15.4759 -15.4485 -15.4485 -15.3929 -15.3929 -15.3638 -15.3638 -15.3232 -15.3232 -15.3119 -15.3119 6.9410 6.9410 7.3939 7.3939 7.7780 7.7780 8.1290 8.1290 9.0014 9.0014 9.1003 9.1003 9.1410 9.1410 9.2142 9.2142 9.4339 9.4339 9.5547 9.5547 9.7224 9.7224 9.7485 9.7485 9.9810 9.9810 10.0833 10.0833 10.1276 10.1276 10.2169 10.2169 10.2263 10.2263 10.2436 10.2436 10.2796 10.2796 10.3072 10.3072 10.4261 10.4261 10.4448 10.4448 10.5256 10.5256 10.5320 10.5320 10.5446 10.5446 10.5805 10.5805 10.6489 10.6489 10.7840 10.7840 10.8029 10.8029 10.8678 10.8678 11.0121 11.0121 11.0929 11.0929 11.2826 11.2826 11.3840 11.3840 11.7555 11.7555 11.8289 11.8289 11.8553 11.8553 11.9063 11.9063 11.9537 11.9537 12.0244 12.0244 12.1518 12.1518 12.1663 12.1663 12.6173 12.6173 12.6362 12.6362 12.7219 12.7219 12.9513 12.9513 13.2771 13.2771 13.2931 13.2931 13.5112 13.5112 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 0.9999 0.9999 0.9952 0.9952 0.5328 0.5328 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 k = 0.1667 0.2887-0.0000 ( 7241 PWs) bands (ev): -36.9887 -36.9887 -36.9658 -36.9658 -36.9439 -36.9439 -36.9211 -36.9211 -16.0268 -16.0268 -15.9946 -15.9946 -15.9470 -15.9470 -15.8877 -15.8877 -15.5652 -15.5652 -15.5263 -15.5263 -15.5185 -15.5185 -15.4364 -15.4364 -15.4045 -15.4045 -15.3492 -15.3492 -15.3289 -15.3289 -15.3090 -15.3090 5.7406 5.7406 7.3738 7.3738 8.2006 8.2006 8.5570 8.5570 8.7998 8.7998 8.8614 8.8614 8.9557 8.9557 9.1701 9.1701 9.2874 9.2874 9.3476 9.3476 9.5894 9.5894 9.7458 9.7458 9.8572 9.8572 9.8815 9.8815 9.9256 9.9256 10.1199 10.1199 10.1660 10.1660 10.3450 10.3450 10.4345 10.4345 10.4929 10.4929 10.5180 10.5180 10.5607 10.5607 10.5907 10.5907 10.6570 10.6570 10.7131 10.7131 10.7541 10.7541 10.8792 10.8792 11.0065 11.0065 11.0929 11.0929 11.2537 11.2537 11.3058 11.3058 11.3289 11.3289 11.4697 11.4697 11.5607 11.5607 11.7800 11.7800 11.8963 11.8963 11.9156 11.9156 12.1757 12.1757 12.2591 12.2591 12.2959 12.2959 12.3134 12.3134 12.3682 12.3682 12.5737 12.5737 12.6084 12.6084 12.6217 12.6217 12.8906 12.8906 12.9132 12.9132 12.9349 12.9349 13.2591 13.2591 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2037 ( 7258 PWs) bands (ev): -36.9846 -36.9846 -36.9742 -36.9742 -36.9355 -36.9355 -36.9251 -36.9251 -16.0214 -16.0214 -16.0066 -16.0066 -15.9285 -15.9285 -15.9000 -15.9000 -15.5659 -15.5659 -15.5323 -15.5323 -15.5025 -15.5025 -15.4569 -15.4569 -15.3862 -15.3862 -15.3542 -15.3542 -15.3307 -15.3307 -15.3093 -15.3093 5.9979 5.9979 6.6978 6.6978 8.5866 8.5866 8.6674 8.6674 8.7306 8.7306 8.8166 8.8166 9.0205 9.0205 9.3005 9.3005 9.3322 9.3322 9.4364 9.4364 9.4701 9.4701 9.6143 9.6143 9.8854 9.8854 9.9346 9.9346 9.9889 9.9889 10.1483 10.1483 10.1577 10.1577 10.1859 10.1859 10.3084 10.3084 10.3427 10.3427 10.5149 10.5149 10.5470 10.5470 10.7918 10.7918 10.8207 10.8207 10.8433 10.8433 10.8987 10.8987 10.9896 10.9896 11.0133 11.0133 11.0760 11.0760 11.2188 11.2188 11.2889 11.2889 11.3893 11.3893 11.4799 11.4799 11.5943 11.5943 11.6745 11.6745 11.7937 11.7937 11.8382 11.8382 11.9766 11.9766 12.0258 12.0258 12.0628 12.0628 12.2628 12.2628 12.3328 12.3328 12.5899 12.5899 12.6102 12.6102 12.6700 12.6700 12.7307 12.7307 13.0910 13.0910 13.1465 13.1465 13.4721 13.4721 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 0.9745 0.9745 0.5072 0.5072 0.0633 0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7259 PWs) bands (ev): -36.9774 -36.9774 -36.9550 -36.9550 -36.9546 -36.9546 -36.9323 -36.9323 -16.0118 -16.0118 -15.9817 -15.9817 -15.9645 -15.9645 -15.9183 -15.9183 -15.5761 -15.5761 -15.5097 -15.5097 -15.5007 -15.5007 -15.4367 -15.4367 -15.4056 -15.4056 -15.3546 -15.3546 -15.3348 -15.3348 -15.3030 -15.3030 6.5761 6.5761 7.7518 7.7518 8.1186 8.1186 8.5380 8.5380 8.5662 8.5662 8.9685 8.9685 9.0555 9.0555 9.1718 9.1718 9.2234 9.2234 9.4376 9.4376 9.8486 9.8486 9.9104 9.9104 9.9636 9.9636 9.9923 9.9923 10.1029 10.1029 10.1211 10.1211 10.1295 10.1295 10.1763 10.1763 10.3627 10.3627 10.3947 10.3947 10.4267 10.4267 10.5026 10.5026 10.5345 10.5345 10.6116 10.6116 10.6422 10.6422 10.6642 10.6642 10.6852 10.6852 10.7392 10.7392 10.7831 10.7831 10.9406 10.9406 10.9501 10.9501 11.0822 11.0822 11.1421 11.1421 11.2461 11.2461 11.6869 11.6869 11.7806 11.7806 11.9562 11.9562 12.0210 12.0210 12.0604 12.0604 12.1328 12.1328 12.3001 12.3001 12.4179 12.4179 12.4434 12.4434 12.6985 12.6985 12.7124 12.7124 12.9309 12.9309 13.0734 13.0734 13.2209 13.2209 13.2571 13.2571 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 0.9942 0.9942 0.5950 0.5950 0.0751 0.0751 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 k = 0.1667 0.4811 0.2037 ( 7246 PWs) bands (ev): -36.9744 -36.9744 -36.9661 -36.9661 -36.9436 -36.9436 -36.9353 -36.9353 -16.0075 -16.0075 -15.9933 -15.9933 -15.9492 -15.9492 -15.9257 -15.9257 -15.5761 -15.5761 -15.5220 -15.5220 -15.4886 -15.4886 -15.4364 -15.4364 -15.4002 -15.4002 -15.3585 -15.3585 -15.3383 -15.3383 -15.3015 -15.3015 6.7963 6.7963 7.3764 7.3764 8.0567 8.0567 8.3684 8.3684 8.8919 8.8919 8.9414 8.9414 9.1034 9.1034 9.1979 9.1979 9.3736 9.3736 9.5229 9.5229 9.7080 9.7080 9.7343 9.7343 10.0210 10.0210 10.0498 10.0498 10.0956 10.0956 10.1307 10.1307 10.1742 10.1742 10.2034 10.2034 10.2325 10.2325 10.2915 10.2915 10.4067 10.4067 10.4381 10.4381 10.4817 10.4817 10.5435 10.5435 10.5755 10.5755 10.6362 10.6362 10.7389 10.7389 10.8069 10.8069 10.9275 10.9275 11.0454 11.0454 11.1341 11.1341 11.1945 11.1945 11.3163 11.3163 11.4050 11.4050 11.6399 11.6399 11.6983 11.6983 11.7546 11.7546 11.8809 11.8809 12.0290 12.0290 12.0578 12.0578 12.1265 12.1265 12.1754 12.1754 12.5758 12.5758 12.6058 12.6058 12.7037 12.7037 12.7971 12.7971 13.1678 13.1678 13.3648 13.3648 13.5263 13.5263 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 0.4479 0.4479 0.0894 0.0894 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 ( 7245 PWs) bands (ev): -36.9662 -36.9662 -36.9662 -36.9662 -36.9435 -36.9435 -36.9435 -36.9435 -16.0010 -16.0010 -15.9883 -15.9883 -15.9604 -15.9604 -15.9327 -15.9327 -15.5832 -15.5832 -15.5049 -15.5049 -15.4889 -15.4889 -15.4303 -15.4303 -15.4116 -15.4116 -15.3631 -15.3631 -15.3362 -15.3362 -15.2975 -15.2975 7.0962 7.0962 7.9193 7.9193 7.9196 7.9196 8.4980 8.4980 8.6229 8.6229 8.9339 8.9339 8.9450 8.9450 9.1358 9.1358 9.1457 9.1457 9.4159 9.4159 9.9419 9.9419 9.9588 9.9588 10.0649 10.0649 10.0740 10.0740 10.1202 10.1202 10.1278 10.1278 10.1554 10.1554 10.1816 10.1816 10.1915 10.1915 10.2032 10.2032 10.3147 10.3147 10.3679 10.3679 10.4363 10.4363 10.4598 10.4598 10.6921 10.6921 10.7404 10.7404 10.7434 10.7434 10.7598 10.7598 10.8249 10.8249 11.0509 11.0509 11.0603 11.0603 11.0738 11.0738 11.1119 11.1119 11.2482 11.2482 11.6462 11.6462 11.7224 11.7224 11.7322 11.7322 11.8213 11.8213 11.8829 11.8829 12.0189 12.0189 12.4235 12.4235 12.4383 12.4383 12.4777 12.4777 12.4841 12.4841 12.9870 12.9870 13.0014 13.0014 13.0058 13.0058 13.0262 13.0262 13.1491 13.1491 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 0.6312 0.6312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2037 ( 7242 PWs) bands (ev): -36.9662 -36.9662 -36.9662 -36.9662 -36.9435 -36.9435 -36.9435 -36.9435 -16.0014 -16.0014 -15.9865 -15.9865 -15.9593 -15.9593 -15.9346 -15.9346 -15.5848 -15.5848 -15.5091 -15.5091 -15.4880 -15.4880 -15.4191 -15.4191 -15.4115 -15.4115 -15.3639 -15.3639 -15.3450 -15.3450 -15.2950 -15.2950 7.2850 7.2850 7.8120 7.8120 8.0370 8.0370 8.0380 8.0380 8.7070 8.7070 8.7090 8.7090 9.2436 9.2436 9.2466 9.2466 9.3184 9.3184 9.5218 9.5218 9.9051 9.9051 9.9280 9.9280 9.9443 9.9443 9.9595 9.9595 10.0517 10.0517 10.0544 10.0544 10.0746 10.0746 10.0875 10.0875 10.2645 10.2645 10.2718 10.2718 10.3177 10.3177 10.3397 10.3397 10.3533 10.3533 10.3701 10.3701 10.6166 10.6166 10.6237 10.6237 10.8835 10.8835 10.9258 10.9258 10.9621 10.9621 11.0127 11.0127 11.1957 11.1957 11.1976 11.1976 11.3722 11.3722 11.4054 11.4054 11.5764 11.5764 11.5767 11.5767 11.5902 11.5902 11.8463 11.8463 11.8676 11.8676 11.9358 11.9358 12.1543 12.1543 12.1708 12.1708 12.5602 12.5602 12.5733 12.5733 12.7009 12.7009 12.7182 12.7182 13.2331 13.2331 13.4186 13.4186 13.5350 13.5350 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 0.9987 0.9987 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 the Fermi energy is 12.0262 ev ! total energy = -881.54735418 Ry Harris-Foulkes estimate = -881.54735418 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.85046608 Ry hartree contribution = 141.93927641 Ry xc contribution = -315.55734543 Ry ewald contribution = -616.07717107 Ry smearing contrib. (-TS) = -0.00164800 Ry convergence has been achieved in 43 iterations Writing output data file ScFe2.save init_run : 4.10s CPU 4.36s WALL ( 1 calls) electrons : 314.66s CPU 324.32s WALL ( 1 calls) Called by init_run: wfcinit : 3.57s CPU 3.71s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 262.31s CPU 265.23s WALL ( 44 calls) sum_band : 42.89s CPU 46.18s WALL ( 44 calls) v_of_rho : 0.37s CPU 0.37s WALL ( 44 calls) v_h : 0.03s CPU 0.03s WALL ( 44 calls) v_xc : 0.34s CPU 0.34s WALL ( 44 calls) newd : 8.71s CPU 12.17s WALL ( 44 calls) mix_rho : 0.34s CPU 0.32s WALL ( 44 calls) Called by c_bands: init_us_2 : 0.90s CPU 0.94s WALL ( 1246 calls) cegterg : 243.61s CPU 246.17s WALL ( 616 calls) Called by sum_band: sum_band:bec : 8.76s CPU 8.80s WALL ( 616 calls) addusdens : 4.61s CPU 7.54s WALL ( 44 calls) Called by *egterg: h_psi : 132.58s CPU 134.23s WALL ( 2238 calls) s_psi : 25.04s CPU 25.05s WALL ( 2238 calls) g_psi : 0.34s CPU 0.31s WALL ( 1608 calls) cdiaghg : 58.87s CPU 59.61s WALL ( 2210 calls) cegterg:over : 10.28s CPU 10.33s WALL ( 1608 calls) cegterg:upda : 8.11s CPU 8.10s WALL ( 1608 calls) cegterg:last : 3.77s CPU 3.80s WALL ( 634 calls) cdiaghg:chol : 3.70s CPU 3.74s WALL ( 2210 calls) cdiaghg:inve : 2.84s CPU 2.87s WALL ( 2210 calls) cdiaghg:para : 5.03s CPU 5.13s WALL ( 4420 calls) Called by h_psi: h_psi:vloc : 91.14s CPU 92.64s WALL ( 2238 calls) h_psi:vnl : 41.02s CPU 41.17s WALL ( 2238 calls) add_vuspsi : 22.58s CPU 22.55s WALL ( 2238 calls) General routines calbec : 25.97s CPU 26.14s WALL ( 2854 calls) fft : 1.31s CPU 1.31s WALL ( 1358 calls) ffts : 0.06s CPU 0.07s WALL ( 352 calls) fftw : 100.94s CPU 102.40s WALL ( 942124 calls) interpolate : 0.28s CPU 0.28s WALL ( 352 calls) Parallel routines fft_scatter : 36.44s CPU 36.92s WALL ( 943834 calls) PWSCF : 5m22.66s CPU 5m33.88s WALL This run was terminated on: 18:17:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=