Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:19 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 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 42 29 8 2171 1247 190 Max 44 30 9 2176 1263 197 Sum 1519 1045 301 78215 45161 6935 bravais-lattice index = 14 lattice parameter (alat) = 9.1236 a.u. unit-cell volume = 1073.1925 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 265.0000 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)= 9.123597 celldm(2)= 1.000000 celldm(3)= 1.631732 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 1.631732 ) 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 0.612846 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Fe 8.00 55.84500 Fe( 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 ) ( -0.8158658 ) 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 ) ( 0.8158658 ) 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 ) ( -0.8158658 ) 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 ) ( -0.8158658 ) 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 ) ( 0.8158658 ) 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 ) ( 0.8158658 ) 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 ) ( 0.8158658 ) 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 ) ( -0.8158658 ) 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 ) ( 0.8158658 ) 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 ) ( 0.8158658 ) 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 ) ( -0.8158658 ) 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 ) ( -0.8158658 ) 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 0.2042820), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2042820), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2042820), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2042820), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2042820), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2042820), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2042820), 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: 78215 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 45161 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 328, 140) NL pseudopotentials 1.02 Mb ( 164, 408) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2176) G-vector shells 0.01 Mb ( 1085) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.80 Mb ( 328, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.74 Mb ( 408, 2, 140) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 115.99240, renormalised to 116.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 11.3 secs total energy = -1051.98275556 Ry Harris-Foulkes estimate = -1052.85655556 Ry estimated scf accuracy < 1.19383129 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.4 total cpu time spent up to now is 22.4 secs total energy = -1050.30388874 Ry Harris-Foulkes estimate = -1053.41790238 Ry estimated scf accuracy < 18.33458348 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.6 total cpu time spent up to now is 34.3 secs total energy = -1050.78258112 Ry Harris-Foulkes estimate = -1053.95951871 Ry estimated scf accuracy < 37.83692638 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.9 total cpu time spent up to now is 44.4 secs total energy = -1051.76865163 Ry Harris-Foulkes estimate = -1053.34031072 Ry estimated scf accuracy < 12.20590918 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.7 total cpu time spent up to now is 52.2 secs total energy = -1052.45538526 Ry Harris-Foulkes estimate = -1052.47273434 Ry estimated scf accuracy < 0.06189097 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-05, avg # of iterations = 4.6 total cpu time spent up to now is 61.1 secs total energy = -1052.46921023 Ry Harris-Foulkes estimate = -1052.47100138 Ry estimated scf accuracy < 0.00555603 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-06, avg # of iterations = 5.1 total cpu time spent up to now is 70.4 secs total energy = -1052.47045235 Ry Harris-Foulkes estimate = -1052.47054475 Ry estimated scf accuracy < 0.00034094 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 3.2 total cpu time spent up to now is 77.6 secs total energy = -1052.47052381 Ry Harris-Foulkes estimate = -1052.47052748 Ry estimated scf accuracy < 0.00001537 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 4.6 total cpu time spent up to now is 86.6 secs total energy = -1052.47052805 Ry Harris-Foulkes estimate = -1052.47052900 Ry estimated scf accuracy < 0.00000638 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 1.3 total cpu time spent up to now is 91.5 secs total energy = -1052.47052849 Ry Harris-Foulkes estimate = -1052.47052852 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 4.4 total cpu time spent up to now is 101.6 secs total energy = -1052.47052860 Ry Harris-Foulkes estimate = -1052.47052863 Ry estimated scf accuracy < 0.00000029 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 106.5 secs total energy = -1052.47052861 Ry Harris-Foulkes estimate = -1052.47052861 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 3.9 total cpu time spent up to now is 113.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5625 PWs) bands (ev): -51.5228 -51.5228 -51.5056 -51.5056 -51.4738 -51.4738 -51.4565 -51.4565 -24.4586 -24.4586 -24.4111 -24.4111 -24.3216 -24.3216 -24.2702 -24.2702 -15.8789 -15.8789 -15.8508 -15.8508 -15.8397 -15.8397 -15.7110 -15.7110 -15.6174 -15.6174 -15.4740 -15.4740 -15.4733 -15.4733 -15.4326 -15.4326 7.6739 7.6739 10.2270 10.2270 10.4565 10.4565 11.8141 11.8141 11.9743 11.9743 12.2504 12.2504 12.2644 12.2644 12.2944 12.2944 12.3046 12.3046 12.3909 12.3909 12.8570 12.8570 13.0058 13.0058 13.3248 13.3248 13.4385 13.4385 13.6741 13.6741 13.6838 13.6838 13.7151 13.7151 13.7287 13.7287 13.7953 13.7953 13.9603 13.9603 13.9817 13.9817 13.9899 13.9899 14.0513 14.0513 14.4854 14.4854 14.5740 14.5740 14.6230 14.6230 14.8241 14.8241 14.8367 14.8367 14.8428 14.8428 15.1093 15.1093 15.6065 15.6065 15.6097 15.6097 15.6537 15.6537 15.6643 15.6643 15.7717 15.7717 15.7969 15.7969 15.8152 15.8152 15.9495 15.9495 15.9690 15.9690 16.0283 16.0283 16.0466 16.0466 16.0487 16.0487 16.0800 16.0800 16.2660 16.2660 16.3130 16.3130 16.3274 16.3274 16.4804 16.4804 16.5796 16.5796 16.9230 16.9230 16.9240 16.9240 17.2767 17.2767 17.3372 17.3372 17.5347 17.5347 17.5380 17.5380 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 0.0790 0.0790 0.0027 0.0027 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 k = 0.0000 0.0000 0.2043 ( 5600 PWs) bands (ev): -51.5194 -51.5194 -51.5112 -51.5112 -51.4682 -51.4682 -51.4598 -51.4598 -24.4493 -24.4493 -24.4269 -24.4269 -24.3049 -24.3049 -24.2803 -24.2803 -15.8698 -15.8698 -15.8502 -15.8502 -15.8269 -15.8269 -15.7653 -15.7653 -15.5621 -15.5621 -15.4981 -15.4981 -15.4628 -15.4628 -15.4422 -15.4422 8.0242 8.0242 8.9957 8.9957 11.4552 11.4552 11.7463 11.7463 11.9722 11.9722 12.3010 12.3010 12.3132 12.3132 12.3266 12.3266 12.3318 12.3318 12.3864 12.3864 12.8488 12.8488 13.2163 13.2163 13.4377 13.4377 13.5019 13.5019 13.5139 13.5139 13.6143 13.6143 13.8018 13.8018 13.8145 13.8145 13.9207 13.9207 13.9365 13.9365 13.9383 13.9383 13.9608 13.9608 13.9660 13.9660 14.1707 14.1707 14.2219 14.2219 14.7001 14.7001 14.8317 14.8317 14.9186 14.9186 14.9812 14.9812 15.0658 15.0658 15.1582 15.1582 15.3579 15.3579 15.6888 15.6888 15.8209 15.8209 15.8377 15.8377 15.8478 15.8478 15.9379 15.9379 15.9706 15.9706 16.0064 16.0064 16.0305 16.0305 16.0673 16.0673 16.0718 16.0718 16.1406 16.1406 16.1412 16.1412 16.3352 16.3352 16.5845 16.5845 16.6829 16.6829 16.9534 16.9534 16.9596 16.9596 17.2165 17.2165 17.2294 17.2294 17.2327 17.2327 17.5333 17.5333 17.5363 17.6461 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 0.9988 0.9988 0.9988 0.9988 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5635 PWs) bands (ev): -51.5199 -51.5199 -51.5026 -51.5026 -51.4768 -51.4768 -51.4594 -51.4594 -24.4506 -24.4506 -24.4032 -24.4032 -24.3297 -24.3297 -24.2791 -24.2791 -15.8744 -15.8744 -15.8516 -15.8516 -15.8348 -15.8348 -15.6911 -15.6911 -15.6344 -15.6344 -15.4841 -15.4841 -15.4685 -15.4685 -15.4395 -15.4395 7.9841 7.9841 10.4596 10.4596 10.6125 10.6125 11.8146 11.8146 11.9121 11.9121 11.9996 11.9996 12.1487 12.1487 12.3594 12.3594 12.5395 12.5395 12.6739 12.6739 12.9138 12.9138 13.1034 13.1034 13.2412 13.2412 13.3853 13.3853 13.6781 13.6781 13.7213 13.7213 13.7596 13.7596 13.7995 13.7995 13.8282 13.8282 13.9141 13.9141 13.9502 13.9502 14.0117 14.0117 14.0199 14.0199 14.3447 14.3447 14.3932 14.3932 14.4317 14.4317 14.6016 14.6016 14.7021 14.7021 14.8084 14.8084 14.9398 14.9398 15.2330 15.2330 15.3148 15.3148 15.5451 15.5451 15.6094 15.6094 15.6731 15.6731 15.7489 15.7489 15.8254 15.8254 15.8340 15.8340 15.8994 15.8994 16.0267 16.0267 16.0590 16.0590 16.1164 16.1164 16.1936 16.1936 16.2371 16.2371 16.4227 16.4227 16.5924 16.5924 16.6532 16.6532 16.8097 16.8097 16.8399 16.8399 16.9068 16.9068 17.3071 17.3071 17.3480 17.3480 17.3642 17.3642 17.5709 17.5709 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 0.9998 0.9998 0.9460 0.9460 0.4179 0.4179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2043 ( 5653 PWs) bands (ev): -51.5167 -51.5167 -51.5086 -51.5086 -51.4709 -51.4709 -51.4627 -51.4627 -24.4418 -24.4418 -24.4194 -24.4194 -24.3128 -24.3128 -24.2888 -24.2888 -15.8703 -15.8703 -15.8542 -15.8542 -15.8147 -15.8147 -15.7512 -15.7512 -15.5734 -15.5734 -15.5080 -15.5080 -15.4620 -15.4620 -15.4449 -15.4449 8.3249 8.3249 9.2640 9.2640 11.5539 11.5539 11.8209 11.8209 11.9377 11.9377 12.0211 12.0211 12.2840 12.2840 12.3109 12.3109 12.5000 12.5000 12.5573 12.5573 12.8959 12.8959 13.1662 13.1662 13.3663 13.3663 13.4724 13.4724 13.5412 13.5412 13.6579 13.6579 13.7822 13.7822 13.8462 13.8462 13.8647 13.8647 13.9357 13.9357 13.9531 13.9531 13.9736 13.9736 14.1201 14.1201 14.2209 14.2209 14.2821 14.2821 14.5143 14.5143 14.6237 14.6237 14.6718 14.6718 14.8964 14.8964 14.9221 14.9221 15.1363 15.1363 15.2366 15.2366 15.4374 15.4374 15.6002 15.6002 15.6632 15.6632 15.7137 15.7137 15.7662 15.7662 15.8199 15.8199 15.9302 15.9302 15.9648 15.9648 16.1228 16.1228 16.1665 16.1665 16.2177 16.2177 16.2610 16.2610 16.4726 16.4726 16.5296 16.5296 16.6443 16.6443 16.7088 16.7088 17.0240 17.0240 17.2051 17.2051 17.2521 17.2521 17.3594 17.3594 17.4385 17.4385 17.5687 17.5687 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 0.9997 0.9997 0.9922 0.9922 0.7492 0.7492 0.1098 0.1098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5665 PWs) bands (ev): -51.5125 -51.5125 -51.4952 -51.4952 -51.4842 -51.4842 -51.4670 -51.4670 -24.4300 -24.4300 -24.3826 -24.3826 -24.3510 -24.3510 -24.3016 -24.3016 -15.8848 -15.8848 -15.8328 -15.8328 -15.8153 -15.8153 -15.6707 -15.6707 -15.6512 -15.6512 -15.5050 -15.5050 -15.4859 -15.4859 -15.4342 -15.4342 8.8546 8.8546 10.9775 10.9775 11.1088 11.1088 11.3232 11.3232 11.6172 11.6172 12.0988 12.0988 12.1379 12.1379 12.2530 12.2530 12.5688 12.5688 12.8455 12.8455 13.2236 13.2236 13.3179 13.3179 13.3738 13.3738 13.3909 13.3909 13.4865 13.4865 13.6561 13.6561 13.8613 13.8613 13.8866 13.8866 13.9171 13.9171 13.9220 13.9220 13.9859 13.9859 14.0092 14.0092 14.0386 14.0386 14.0869 14.0869 14.1401 14.1401 14.1411 14.1411 14.2300 14.2300 14.5010 14.5010 14.5504 14.5504 14.6539 14.6539 14.8237 14.8237 14.8723 14.8723 15.0139 15.0139 15.2528 15.2528 15.5229 15.5229 15.7924 15.7924 15.8009 15.8009 15.9353 15.9353 16.0049 16.0049 16.0746 16.0746 16.1333 16.1333 16.1686 16.1686 16.3695 16.3695 16.3943 16.3943 16.4978 16.4978 16.5655 16.5655 16.6986 16.6986 16.7460 16.7460 16.8003 16.8003 16.9863 16.9863 17.0075 17.0075 17.3475 17.3475 17.4090 17.4090 17.7210 17.7210 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 0.9993 0.9993 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2043 ( 5665 PWs) bands (ev): -51.5096 -51.5096 -51.5021 -51.5021 -51.4774 -51.4774 -51.4698 -51.4698 -24.4221 -24.4221 -24.4014 -24.4014 -24.3318 -24.3318 -24.3099 -24.3099 -15.8778 -15.8778 -15.8552 -15.8552 -15.7819 -15.7819 -15.7230 -15.7230 -15.5984 -15.5984 -15.5389 -15.5389 -15.4636 -15.4636 -15.4413 -15.4413 9.1663 9.1663 10.0028 10.0028 11.4048 11.4048 11.6081 11.6081 11.8981 11.8981 11.9355 11.9355 12.2121 12.2121 12.3575 12.3575 12.4444 12.4444 12.9025 12.9025 12.9598 12.9598 13.1162 13.1162 13.4804 13.4804 13.5310 13.5310 13.5636 13.5636 13.6355 13.6355 13.7324 13.7324 13.8020 13.8020 13.9133 13.9133 13.9808 13.9808 13.9960 13.9960 14.0399 14.0399 14.0736 14.0736 14.0966 14.0966 14.1604 14.1604 14.1787 14.1787 14.2961 14.2961 14.4471 14.4471 14.6370 14.6370 14.7755 14.7755 14.8454 14.8454 14.9215 14.9215 15.0435 15.0435 15.3420 15.3420 15.4853 15.4853 15.5898 15.5898 15.6642 15.6642 15.7452 15.7452 15.8279 15.8279 15.8957 15.8957 16.1608 16.1608 16.2312 16.2312 16.3178 16.3178 16.4304 16.4304 16.5418 16.5418 16.5872 16.5872 16.6612 16.6612 16.7774 16.7774 16.8914 16.8914 17.1091 17.1091 17.1740 17.1740 17.3184 17.3184 17.3873 17.3873 17.6079 17.6079 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 0.9949 0.9949 0.5243 0.5243 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5652 PWs) bands (ev): -51.5065 -51.5065 -51.4902 -51.4902 -51.4892 -51.4892 -51.4729 -51.4729 -24.4132 -24.4132 -24.3680 -24.3680 -24.3657 -24.3657 -24.3194 -24.3194 -15.8915 -15.8915 -15.8215 -15.8215 -15.7980 -15.7980 -15.6939 -15.6939 -15.6274 -15.6274 -15.5179 -15.5179 -15.5020 -15.5020 -15.4279 -15.4279 10.0043 10.0043 10.1966 10.1966 11.3109 11.3109 11.5323 11.5323 11.8527 11.8527 11.9507 11.9507 11.9573 11.9573 12.0433 12.0433 12.3653 12.3653 13.0820 13.0820 13.3517 13.3517 13.4028 13.4028 13.5246 13.5246 13.5899 13.5899 13.6641 13.6641 13.7117 13.7117 13.7363 13.7363 13.7542 13.7542 13.7834 13.7834 13.8879 13.8879 14.0137 14.0137 14.0351 14.0351 14.0538 14.0538 14.0923 14.0923 14.1779 14.1779 14.2050 14.2050 14.2503 14.2503 14.2735 14.2735 14.3035 14.3035 14.4385 14.4385 14.4921 14.4921 14.6343 14.6343 14.6705 14.6705 14.9170 14.9170 15.6289 15.6289 15.8190 15.8190 15.9547 15.9547 15.9771 15.9771 16.0883 16.0883 16.1431 16.1431 16.1872 16.1872 16.2016 16.2016 16.2199 16.2199 16.3071 16.3071 16.3654 16.3654 16.7954 16.7954 16.8086 16.8086 16.8527 16.8527 16.9559 16.9559 16.9789 16.9789 16.9904 16.9904 17.1195 17.1195 17.5211 17.5211 17.6010 17.6010 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 0.9986 0.9986 0.9655 0.9655 0.9070 0.9070 0.7164 0.7164 0.0041 0.0041 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 = 0.0000-0.5774 0.2043 ( 5632 PWs) bands (ev): -51.5042 -51.5042 -51.4981 -51.4981 -51.4813 -51.4813 -51.4752 -51.4752 -24.4070 -24.4070 -24.3901 -24.3901 -24.3432 -24.3432 -24.3258 -24.3258 -15.8826 -15.8826 -15.8541 -15.8541 -15.7592 -15.7592 -15.7097 -15.7097 -15.6110 -15.6110 -15.5611 -15.5611 -15.4656 -15.4656 -15.4369 -15.4369 10.2835 10.2835 10.4120 10.4120 10.9287 10.9287 11.0395 11.0395 11.8850 11.8850 11.9254 11.9254 12.0372 12.0372 12.1671 12.1671 12.5800 12.5800 13.1219 13.1219 13.1553 13.1553 13.3097 13.3097 13.5304 13.5304 13.6050 13.6050 13.6366 13.6366 13.6722 13.6722 13.6880 13.6880 13.6977 13.6977 13.9046 13.9046 13.9147 13.9147 13.9448 13.9448 13.9738 13.9738 14.0476 14.0476 14.1028 14.1028 14.1224 14.1224 14.1331 14.1331 14.1591 14.1591 14.3315 14.3315 14.4492 14.4492 14.4934 14.4934 14.5744 14.5744 14.6617 14.6617 14.9808 14.9808 15.1899 15.1899 15.5306 15.5306 15.5952 15.5952 15.7283 15.7283 15.8138 15.8138 15.9388 15.9388 15.9522 15.9522 16.1698 16.1698 16.2218 16.2218 16.3258 16.3258 16.4513 16.4513 16.5275 16.5275 16.6272 16.6272 16.6723 16.6723 16.7183 16.7183 16.7715 16.7715 17.1703 17.1703 17.2598 17.2598 17.3494 17.3494 17.5408 17.5408 17.6310 17.6310 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 0.9901 0.9901 0.6883 0.6883 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5640 PWs) bands (ev): -51.5147 -51.5147 -51.4974 -51.4974 -51.4820 -51.4820 -51.4648 -51.4648 -24.4360 -24.4360 -24.3886 -24.3886 -24.3448 -24.3448 -24.2951 -24.2951 -15.8857 -15.8857 -15.8366 -15.8366 -15.8177 -15.8177 -15.6655 -15.6655 -15.6567 -15.6567 -15.5044 -15.5044 -15.4795 -15.4795 -15.4333 -15.4333 8.5744 8.5744 10.8513 10.8513 10.9272 10.9272 11.6234 11.6234 11.7123 11.7123 11.9453 11.9453 12.2669 12.2669 12.2987 12.2987 12.5690 12.5690 12.7077 12.7077 13.0268 13.0268 13.2710 13.2710 13.3112 13.3112 13.4246 13.4246 13.5376 13.5376 13.7275 13.7275 13.7894 13.7894 13.8686 13.8686 13.8921 13.8921 13.9090 13.9090 13.9516 13.9516 14.0555 14.0555 14.1054 14.1054 14.1551 14.1551 14.1796 14.1796 14.3061 14.3061 14.4126 14.4126 14.4798 14.4798 14.5563 14.5563 14.6561 14.6561 14.8520 14.8520 15.1280 15.1280 15.2296 15.2296 15.2659 15.2659 15.6054 15.6054 15.6685 15.6685 15.7871 15.7871 15.8276 15.8276 15.8791 15.8791 16.0217 16.0217 16.0578 16.0578 16.2073 16.2073 16.3641 16.3641 16.4620 16.4620 16.5312 16.5312 16.5600 16.5600 16.6459 16.6459 16.8261 16.8261 16.9153 16.9153 17.0660 17.0660 17.2359 17.2359 17.2592 17.2592 17.3044 17.3044 17.3616 17.3616 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 0.8651 0.8651 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 k = 0.1667 0.2887 0.2043 ( 5669 PWs) bands (ev): -51.5117 -51.5117 -51.5039 -51.5039 -51.4756 -51.4756 -51.4678 -51.4678 -24.4278 -24.4278 -24.4064 -24.4064 -24.3265 -24.3265 -24.3039 -24.3039 -15.8865 -15.8865 -15.8363 -15.8363 -15.8023 -15.8023 -15.7251 -15.7251 -15.5964 -15.5964 -15.5200 -15.5200 -15.4813 -15.4813 -15.4320 -15.4320 8.8958 8.8958 9.7675 9.7675 11.6721 11.6721 11.7176 11.7176 11.8958 11.8958 11.9234 11.9234 12.0135 12.0135 12.3539 12.3539 12.6923 12.6923 12.7434 12.7434 12.9643 12.9643 13.0953 13.0953 13.3809 13.3809 13.4607 13.4607 13.5175 13.5175 13.7135 13.7135 13.7203 13.7203 13.8466 13.8466 13.8869 13.8869 13.9134 13.9134 13.9703 13.9703 13.9995 13.9995 14.1237 14.1237 14.1355 14.1355 14.2663 14.2663 14.3331 14.3331 14.4597 14.4597 14.5120 14.5120 14.6345 14.6345 14.7090 14.7090 15.0143 15.0143 15.0596 15.0596 15.1346 15.1346 15.3094 15.3094 15.5169 15.5169 15.6169 15.6169 15.6671 15.6671 15.6972 15.6972 15.8310 15.8310 15.8612 15.8612 16.0236 16.0236 16.1898 16.1898 16.3276 16.3276 16.4954 16.4954 16.5350 16.5350 16.6058 16.6058 16.6519 16.6519 16.7716 16.7716 17.0330 17.0330 17.2245 17.2245 17.2500 17.2500 17.3469 17.3469 17.4141 17.4141 17.4914 17.4914 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 0.9587 0.9587 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 5659 PWs) bands (ev): -51.5065 -51.5065 -51.4902 -51.4902 -51.4892 -51.4892 -51.4730 -51.4730 -24.4133 -24.4133 -24.3682 -24.3682 -24.3656 -24.3656 -24.3192 -24.3192 -15.9016 -15.9016 -15.8104 -15.8104 -15.7979 -15.7979 -15.6776 -15.6776 -15.6419 -15.6419 -15.5253 -15.5253 -15.5068 -15.5068 -15.4188 -15.4188 9.6283 9.6283 10.8635 10.8635 11.3135 11.3135 11.5003 11.5003 11.5762 11.5762 11.8922 11.8922 12.0432 12.0432 12.1752 12.1752 12.2230 12.2230 12.9427 12.9427 13.3830 13.3830 13.4313 13.4313 13.4758 13.4758 13.5045 13.5045 13.5553 13.5553 13.6803 13.6803 13.7153 13.7153 13.8221 13.8221 13.8672 13.8672 13.9271 13.9271 13.9774 13.9774 14.0240 14.0240 14.1167 14.1167 14.1350 14.1350 14.1900 14.1900 14.2186 14.2186 14.2505 14.2505 14.3846 14.3846 14.4216 14.4216 14.4729 14.4729 14.5233 14.5233 14.6739 14.6739 14.7777 14.7777 14.9240 14.9240 15.5027 15.5027 15.6367 15.6367 15.7038 15.7038 15.8326 15.8326 15.9199 15.9199 16.0752 16.0752 16.1676 16.1676 16.3202 16.3202 16.3656 16.3656 16.4295 16.4295 16.5704 16.5704 16.6096 16.6096 16.6776 16.6776 16.8795 16.8795 17.0615 17.0615 17.1225 17.1225 17.1952 17.1952 17.2370 17.2370 17.3733 17.3733 17.4889 17.4889 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 0.9916 0.9916 0.0016 0.0016 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 k = 0.1667 0.4811 0.2043 ( 5655 PWs) bands (ev): -51.5042 -51.5042 -51.4981 -51.4981 -51.4813 -51.4813 -51.4752 -51.4752 -24.4072 -24.4072 -24.3902 -24.3902 -24.3432 -24.3432 -24.3257 -24.3257 -15.9025 -15.9025 -15.8203 -15.8203 -15.7814 -15.7814 -15.6874 -15.6874 -15.6312 -15.6312 -15.5406 -15.5406 -15.5000 -15.5000 -15.4170 -15.4170 9.9077 9.9077 10.6234 10.6234 11.0579 11.0579 11.4705 11.4705 11.6943 11.6943 11.9498 11.9498 12.0085 12.0085 12.0796 12.0796 12.5897 12.5897 12.9830 12.9830 13.1439 13.1439 13.3020 13.3020 13.4311 13.4311 13.4957 13.4957 13.6452 13.6452 13.6712 13.6712 13.7265 13.7265 13.7417 13.7417 13.8828 13.8828 13.9137 13.9137 13.9543 13.9543 13.9625 13.9625 14.0117 14.0117 14.0786 14.0786 14.1356 14.1356 14.1796 14.1796 14.2282 14.2282 14.3406 14.3406 14.5044 14.5044 14.5661 14.5661 14.6463 14.6463 14.8538 14.8538 15.0220 15.0220 15.1223 15.1223 15.4262 15.4262 15.4907 15.4907 15.5572 15.5572 15.7184 15.7184 15.8845 15.8845 15.9555 15.9555 16.0282 16.0282 16.1628 16.1628 16.4650 16.4650 16.5404 16.5404 16.5792 16.5792 16.6116 16.6116 16.7369 16.7369 16.9310 16.9310 17.0174 17.0174 17.1102 17.1102 17.2331 17.2331 17.3107 17.3107 17.3523 17.3523 17.5640 17.5640 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 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5688 PWs) bands (ev): -51.4983 -51.4983 -51.4983 -51.4983 -51.4811 -51.4811 -51.4811 -51.4811 -24.3915 -24.3915 -24.3900 -24.3900 -24.3436 -24.3436 -24.3420 -24.3420 -15.9127 -15.9127 -15.8043 -15.8043 -15.7779 -15.7779 -15.6673 -15.6673 -15.6495 -15.6495 -15.5466 -15.5466 -15.5139 -15.5139 -15.4085 -15.4085 10.6273 10.6273 10.6877 10.6877 10.7243 10.7243 11.7328 11.7328 11.8420 11.8420 11.8825 11.8825 11.9032 11.9032 11.9181 11.9181 12.0499 12.0499 12.8198 12.8198 13.4506 13.4506 13.4622 13.4622 13.5575 13.5575 13.5674 13.5674 13.6224 13.6224 13.7304 13.7304 13.7597 13.7597 13.8409 13.8409 13.8584 13.8584 13.8719 13.8719 13.9081 13.9081 14.0798 14.0798 14.0882 14.0882 14.1541 14.1541 14.1571 14.1571 14.2656 14.2656 14.2915 14.2915 14.3777 14.3777 14.3970 14.3970 14.4176 14.4176 14.5670 14.5670 14.5984 14.5984 14.6312 14.6312 14.9438 14.9438 15.4219 15.4219 15.4802 15.4802 15.5267 15.5267 15.6075 15.6075 15.6174 15.6174 15.9358 15.9358 16.4168 16.4168 16.4620 16.4620 16.4965 16.4965 16.5170 16.5170 16.5692 16.5692 16.6251 16.6251 16.8490 16.8490 16.8986 16.8986 16.9554 16.9554 17.1354 17.1354 17.3247 17.3247 17.3946 17.3946 17.4158 17.4158 17.5399 17.5399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2043 ( 5655 PWs) bands (ev): -51.4983 -51.4983 -51.4983 -51.4983 -51.4811 -51.4811 -51.4811 -51.4811 -24.3914 -24.3914 -24.3899 -24.3899 -24.3436 -24.3436 -24.3420 -24.3420 -15.9154 -15.9154 -15.7990 -15.7990 -15.7771 -15.7771 -15.6642 -15.6642 -15.6508 -15.6508 -15.5474 -15.5474 -15.5221 -15.5221 -15.4043 -15.4043 10.8335 10.8335 10.8731 10.8731 10.9656 10.9656 11.2560 11.2560 11.4514 11.4514 11.5454 11.5454 12.0375 12.0375 12.0540 12.0540 12.5835 12.5835 12.8857 12.8857 13.2324 13.2324 13.2486 13.2486 13.4343 13.4343 13.4960 13.4960 13.6912 13.6912 13.7179 13.7179 13.7681 13.7681 13.8015 13.8015 13.8155 13.8155 13.8203 13.8203 13.8784 13.8784 13.9120 13.9120 14.0193 14.0193 14.0327 14.0327 14.1299 14.1299 14.1356 14.1356 14.3379 14.3379 14.3818 14.3818 14.3839 14.3839 14.5167 14.5167 14.7963 14.7963 14.8640 14.8640 14.9412 14.9412 15.1597 15.1597 15.3189 15.3189 15.3261 15.3261 15.3638 15.3638 15.6702 15.6702 15.7774 15.7774 15.8613 15.8613 16.1244 16.1244 16.1286 16.1286 16.5267 16.5267 16.5792 16.5792 16.7305 16.7305 16.7401 16.7401 16.9031 16.9031 16.9826 16.9826 17.0191 17.0191 17.0539 17.0539 17.2735 17.2735 17.3203 17.3203 17.3362 17.3362 17.4841 17.4841 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 0.9996 0.9996 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.2325 ev ! total energy = -1052.47052861 Ry Harris-Foulkes estimate = -1052.47052861 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -13.67866023 Ry hartree contribution = 119.10349521 Ry xc contribution = -408.97146238 Ry ewald contribution = -748.92316158 Ry smearing contrib. (-TS) = -0.00073964 Ry convergence has been achieved in 13 iterations Writing output data file TaFe2.save init_run : 3.07s CPU 3.17s WALL ( 1 calls) electrons : 107.12s CPU 108.33s WALL ( 1 calls) Called by init_run: wfcinit : 2.70s CPU 2.74s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 94.28s CPU 95.32s WALL ( 13 calls) sum_band : 10.69s CPU 10.79s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 2.13s CPU 2.16s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 378 calls) cegterg : 90.63s CPU 91.55s WALL ( 182 calls) Called by sum_band: sum_band:bec : 2.67s CPU 2.67s WALL ( 182 calls) addusdens : 0.80s CPU 0.80s WALL ( 13 calls) Called by *egterg: h_psi : 40.96s CPU 41.58s WALL ( 853 calls) s_psi : 9.77s CPU 9.63s WALL ( 853 calls) g_psi : 0.10s CPU 0.10s WALL ( 657 calls) cdiaghg : 31.51s CPU 31.97s WALL ( 839 calls) cegterg:over : 4.01s CPU 4.02s WALL ( 657 calls) cegterg:upda : 3.24s CPU 3.24s WALL ( 657 calls) cegterg:last : 1.10s CPU 1.12s WALL ( 182 calls) cdiaghg:chol : 1.93s CPU 2.06s WALL ( 839 calls) cdiaghg:inve : 1.57s CPU 1.58s WALL ( 839 calls) cdiaghg:para : 2.86s CPU 2.83s WALL ( 1678 calls) Called by h_psi: h_psi:vloc : 26.47s CPU 27.00s WALL ( 853 calls) h_psi:vnl : 14.34s CPU 14.45s WALL ( 853 calls) add_vuspsi : 8.07s CPU 8.13s WALL ( 853 calls) General routines calbec : 8.40s CPU 8.46s WALL ( 1035 calls) fft : 0.12s CPU 0.12s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 28.75s CPU 29.40s WALL ( 352104 calls) interpolate : 0.04s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 10.98s CPU 11.34s WALL ( 352630 calls) PWSCF : 1m53.92s CPU 1m56.88s WALL This run was terminated on: 18:14:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=