Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:20 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 2172 1249 190 Max 43 30 9 2179 1270 199 Sum 1519 1057 301 78299 45257 6971 bravais-lattice index = 14 lattice parameter (alat) = 9.1330 a.u. unit-cell volume = 1074.0514 (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)= 9.133046 celldm(2)= 1.000000 celldm(3)= 1.627974 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 1.627974 ) 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 0.614260 ) 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 ) ( 0.8139872 ) 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 ) ( 0.8139872 ) 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 ) ( 0.8139872 ) 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 ) ( 0.8139872 ) 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 ) ( 0.8139872 ) 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 ) ( 0.8139872 ) 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 ) ( 0.8139872 ) 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 ) ( 0.8139872 ) 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 ) ( 0.8139872 ) 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 ) ( 0.8139872 ) 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 ) ( 0.8139872 ) 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 ) ( 0.8139872 ) 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 0.2047534), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2047534), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2047534), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2047534), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2047534), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2047534), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2047534), 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: 78299 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 45257 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 324, 140) NL pseudopotentials 1.01 Mb ( 162, 408) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2174) G-vector shells 0.01 Mb ( 1084) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.77 Mb ( 324, 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 5.7 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 = 2.9 total cpu time spent up to now is 13.0 secs total energy = -1044.86444758 Ry Harris-Foulkes estimate = -1051.33123041 Ry estimated scf accuracy < 7.57319681 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 4.3 total cpu time spent up to now is 25.0 secs total energy = -1040.43050767 Ry Harris-Foulkes estimate = -1078.17532739 Ry estimated scf accuracy < 182.41104807 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 4.6 total cpu time spent up to now is 36.5 secs total energy = -1050.32227275 Ry Harris-Foulkes estimate = -1053.07616211 Ry estimated scf accuracy < 21.26861366 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 1.6 total cpu time spent up to now is 41.5 secs total energy = -1050.16529319 Ry Harris-Foulkes estimate = -1050.94376516 Ry estimated scf accuracy < 7.39339301 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-03, avg # of iterations = 1.1 total cpu time spent up to now is 46.4 secs total energy = -1050.53556108 Ry Harris-Foulkes estimate = -1050.66619441 Ry estimated scf accuracy < 0.63425161 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 3.0 total cpu time spent up to now is 53.4 secs total energy = -1050.58874094 Ry Harris-Foulkes estimate = -1050.80750527 Ry estimated scf accuracy < 2.35282961 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs total energy = -1050.68738290 Ry Harris-Foulkes estimate = -1050.73896892 Ry estimated scf accuracy < 0.50383578 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 1.6 total cpu time spent up to now is 63.9 secs total energy = -1050.71768580 Ry Harris-Foulkes estimate = -1050.71832238 Ry estimated scf accuracy < 0.01060291 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-06, avg # of iterations = 5.7 total cpu time spent up to now is 75.5 secs total energy = -1050.71946271 Ry Harris-Foulkes estimate = -1050.72597309 Ry estimated scf accuracy < 0.10743076 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-06, avg # of iterations = 2.2 total cpu time spent up to now is 81.0 secs total energy = -1050.72091239 Ry Harris-Foulkes estimate = -1050.72160089 Ry estimated scf accuracy < 0.01237681 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-06, avg # of iterations = 1.0 total cpu time spent up to now is 85.8 secs total energy = -1050.72094625 Ry Harris-Foulkes estimate = -1050.72120951 Ry estimated scf accuracy < 0.00229358 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 4.6 total cpu time spent up to now is 92.9 secs total energy = -1050.72125085 Ry Harris-Foulkes estimate = -1050.72136891 Ry estimated scf accuracy < 0.00145680 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 1.0 total cpu time spent up to now is 97.7 secs total energy = -1050.72129843 Ry Harris-Foulkes estimate = -1050.72131322 Ry estimated scf accuracy < 0.00010231 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-08, avg # of iterations = 4.4 total cpu time spent up to now is 105.6 secs total energy = -1050.72132070 Ry Harris-Foulkes estimate = -1050.72132134 Ry estimated scf accuracy < 0.00000946 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 111.5 secs total energy = -1050.72132000 Ry Harris-Foulkes estimate = -1050.72132121 Ry estimated scf accuracy < 0.00000549 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-09, avg # of iterations = 2.9 total cpu time spent up to now is 117.9 secs total energy = -1050.72132070 Ry Harris-Foulkes estimate = -1050.72132101 Ry estimated scf accuracy < 0.00000350 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 122.7 secs total energy = -1050.72132081 Ry Harris-Foulkes estimate = -1050.72132086 Ry estimated scf accuracy < 0.00000019 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 3.1 total cpu time spent up to now is 130.1 secs total energy = -1050.72132086 Ry Harris-Foulkes estimate = -1050.72132086 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 2.0 total cpu time spent up to now is 135.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5625 PWs) bands (ev): -51.3243 -51.3243 -51.3060 -51.3060 -51.2802 -51.2802 -51.2620 -51.2620 -24.4695 -24.4695 -24.4170 -24.4170 -24.3444 -24.3444 -24.2882 -24.2882 -16.1879 -16.1879 -16.0432 -16.0432 -15.9648 -15.9648 -15.9313 -15.9313 -15.9189 -15.9189 -15.7816 -15.7816 -15.6049 -15.6049 -15.5547 -15.5547 8.0605 8.0605 9.5459 9.5459 9.6250 9.6250 10.2563 10.2563 11.4127 11.4127 11.4430 11.4430 11.4891 11.4891 11.6759 11.6759 11.6911 11.6911 11.7545 11.7545 11.8040 11.8040 12.3615 12.3615 12.3928 12.3928 12.4514 12.4514 12.5259 12.5259 12.5618 12.5618 12.7366 12.7366 12.7557 12.7557 12.8127 12.8127 12.8983 12.8983 13.0454 13.0454 13.0574 13.0574 13.8915 13.8915 14.0719 14.0719 14.0896 14.0896 14.1404 14.1404 14.3069 14.3069 14.4263 14.4263 14.9143 14.9143 14.9327 14.9327 14.9624 14.9624 15.0092 15.0092 15.3796 15.3796 15.4055 15.4055 15.4120 15.4120 15.4530 15.4530 15.6145 15.6145 15.6983 15.6983 15.9620 15.9620 16.0203 16.0203 16.0458 16.0458 16.2476 16.2476 16.2878 16.2878 16.6321 16.6321 17.0864 17.0864 17.2529 17.2529 17.2819 17.2819 17.2822 17.2822 17.3319 17.3319 17.3686 17.3686 17.4134 17.4134 17.5168 17.5168 18.6906 18.6906 18.7673 18.7673 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 0.9825 0.9825 0.4369 0.4369 0.1060 0.1060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 ( 5600 PWs) bands (ev): -51.3208 -51.3208 -51.3123 -51.3123 -51.2740 -51.2740 -51.2653 -51.2653 -24.4597 -24.4597 -24.4354 -24.4354 -24.3251 -24.3251 -24.2987 -24.2987 -16.1630 -16.1630 -16.0985 -16.0985 -15.9545 -15.9545 -15.9316 -15.9316 -15.8748 -15.8748 -15.8076 -15.8076 -15.5909 -15.5909 -15.5661 -15.5661 8.3995 8.3995 9.2938 9.2938 9.6295 9.6295 9.6432 9.6432 11.4377 11.4377 11.4705 11.4705 11.4975 11.4975 11.5083 11.5083 11.9775 11.9775 12.1356 12.1356 12.1741 12.1741 12.3587 12.3587 12.4273 12.4273 12.4939 12.4939 12.5522 12.5522 12.5534 12.5534 12.5794 12.5794 12.6618 12.6618 12.7816 12.7816 12.9224 12.9224 13.0683 13.0683 13.3870 13.3870 13.5190 13.5190 13.5673 13.5673 13.8056 13.8056 13.9115 13.9115 14.6386 14.6386 14.7231 14.7231 14.7786 14.7786 14.8068 14.8068 15.1372 15.1372 15.2578 15.2578 15.3719 15.3719 15.4560 15.4560 15.5860 15.5860 15.6526 15.6526 15.6699 15.6699 15.6780 15.6780 15.8720 15.8720 15.9845 15.9845 16.2267 16.2267 16.2825 16.2825 16.3041 16.3041 16.6809 16.6809 16.9313 16.9313 16.9606 16.9606 17.2700 17.2700 17.2818 17.2818 17.2848 17.2848 17.4056 17.4056 17.5927 17.5927 17.6638 17.6638 18.2450 18.2450 18.3558 18.3558 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 0.9151 0.9151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5643 PWs) bands (ev): -51.3217 -51.3217 -51.3034 -51.3034 -51.2829 -51.2829 -51.2646 -51.2646 -24.4622 -24.4622 -24.4097 -24.4097 -24.3518 -24.3518 -24.2962 -24.2962 -16.1844 -16.1844 -16.0720 -16.0720 -15.9555 -15.9555 -15.9295 -15.9295 -15.8886 -15.8886 -15.7696 -15.7696 -15.6183 -15.6183 -15.5692 -15.5692 8.3699 8.3699 9.6631 9.6631 9.7426 9.7426 10.4225 10.4225 11.2844 11.2844 11.4552 11.4552 11.5663 11.5663 11.5947 11.5947 11.8268 11.8268 11.9050 11.9050 12.0154 12.0154 12.2481 12.2481 12.4103 12.4103 12.4238 12.4238 12.5500 12.5500 12.6025 12.6025 12.6563 12.6563 12.7187 12.7187 12.8529 12.8529 12.9722 12.9722 13.1305 13.1305 13.2564 13.2564 13.4238 13.4238 14.0824 14.0824 14.1453 14.1453 14.2390 14.2390 14.3458 14.3458 14.4925 14.4925 14.6832 14.6832 14.7669 14.7669 14.8661 14.8661 14.9076 14.9076 15.0017 15.0017 15.3775 15.3775 15.4992 15.4992 15.5180 15.5180 15.5679 15.5679 15.8423 15.8423 15.8855 15.8855 15.9024 15.9024 15.9591 15.9591 16.0003 16.0003 16.2233 16.2233 16.5936 16.5936 16.7306 16.7306 16.7731 16.7731 17.1359 17.1359 17.2041 17.2041 17.3243 17.3243 17.4753 17.4753 17.5792 17.5792 17.7448 17.7448 18.5495 18.5495 18.5839 18.5839 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 0.9999 0.9999 0.9998 0.9998 0.9858 0.9858 0.7714 0.7714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 ( 5648 PWs) bands (ev): -51.3184 -51.3184 -51.3100 -51.3100 -51.2763 -51.2763 -51.2679 -51.2679 -24.4529 -24.4529 -24.4288 -24.4288 -24.3320 -24.3320 -24.3064 -24.3064 -16.1629 -16.1629 -16.1096 -16.1096 -15.9518 -15.9518 -15.9309 -15.9309 -15.8535 -15.8535 -15.7942 -15.7942 -15.6043 -15.6043 -15.5799 -15.5799 8.6895 8.6895 9.5124 9.5124 9.7463 9.7463 9.7742 9.7742 11.3866 11.3866 11.4178 11.4178 11.5693 11.5693 11.6400 11.6400 11.9252 11.9252 12.0717 12.0717 12.1941 12.1941 12.2701 12.2701 12.4048 12.4048 12.4568 12.4568 12.5518 12.5518 12.5991 12.5991 12.7028 12.7028 12.7672 12.7672 12.9571 12.9571 13.0606 13.0606 13.0968 13.0968 13.4235 13.4235 13.5157 13.5157 13.5819 13.5819 13.7816 13.7816 13.9034 13.9034 14.5218 14.5218 14.6005 14.6005 14.6557 14.6557 14.7161 14.7161 15.0504 15.0504 15.1190 15.1190 15.2176 15.2176 15.4168 15.4168 15.4780 15.4780 15.5434 15.5434 15.5657 15.5657 15.6123 15.6123 15.7722 15.7722 15.9279 15.9279 15.9950 15.9950 16.2211 16.2211 16.2534 16.2534 16.4327 16.4327 16.5754 16.5754 16.6027 16.6027 17.1991 17.1991 17.3706 17.3706 17.4391 17.4391 17.4614 17.4614 17.6533 17.6533 17.9294 17.9294 18.2748 18.2748 18.3550 18.3550 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 0.8323 0.8323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -51.3150 -51.3150 -51.2967 -51.2967 -51.2896 -51.2896 -51.2714 -51.2714 -24.4434 -24.4434 -24.3906 -24.3906 -24.3712 -24.3712 -24.3166 -24.3166 -16.1772 -16.1772 -16.1069 -16.1069 -15.9657 -15.9657 -15.9126 -15.9126 -15.8243 -15.8243 -15.7448 -15.7448 -15.6508 -15.6508 -15.6041 -15.6041 9.2176 9.2176 9.8855 9.8855 10.0707 10.0707 10.7309 10.7309 11.1563 11.1563 11.3017 11.3017 11.6115 11.6115 11.7903 11.7903 11.8752 11.8752 11.9624 11.9624 12.1537 12.1537 12.2129 12.2129 12.2635 12.2635 12.5299 12.5299 12.6226 12.6226 12.6425 12.6425 12.6927 12.6927 13.0292 13.0292 13.0561 13.0561 13.1172 13.1172 13.1675 13.1675 13.2851 13.2851 13.4228 13.4228 13.9268 13.9268 14.0542 14.0542 14.1289 14.1289 14.1689 14.1689 14.3621 14.3621 14.4502 14.4502 14.5845 14.5845 14.6133 14.6133 14.7350 14.7350 14.8094 14.8094 14.8704 14.8704 15.0590 15.0590 15.2133 15.2133 15.3499 15.3499 15.5797 15.5797 15.7116 15.7116 15.9007 15.9007 15.9546 15.9546 15.9672 15.9672 16.1121 16.1121 16.1325 16.1325 16.5371 16.5371 16.7763 16.7763 16.9699 16.9699 17.1515 17.1515 17.2344 17.2344 17.4087 17.4087 17.7008 17.7008 18.0097 18.0097 18.1618 18.1618 18.6293 18.6293 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 0.9998 0.9998 0.9898 0.9898 0.9746 0.9746 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2048 ( 5665 PWs) bands (ev): -51.3121 -51.3121 -51.3045 -51.3045 -51.2818 -51.2818 -51.2742 -51.2742 -24.4353 -24.4353 -24.4134 -24.4134 -24.3480 -24.3480 -24.3251 -24.3251 -16.1628 -16.1628 -16.1285 -16.1285 -15.9514 -15.9514 -15.9225 -15.9225 -15.8068 -15.8068 -15.7652 -15.7652 -15.6361 -15.6361 -15.6131 -15.6131 9.4665 9.4665 9.9199 9.9199 10.0495 10.0495 10.1782 10.1782 11.2846 11.2846 11.3235 11.3235 11.6679 11.6679 11.7488 11.7488 11.8513 11.8513 11.9668 11.9668 12.0634 12.0634 12.3354 12.3354 12.4766 12.4766 12.5123 12.5123 12.5534 12.5534 12.7313 12.7313 12.7537 12.7537 12.8856 12.8856 12.9871 12.9871 13.1593 13.1593 13.2720 13.2720 13.4673 13.4673 13.5944 13.5944 13.7029 13.7029 13.7629 13.7629 14.1657 14.1657 14.2001 14.2001 14.2230 14.2230 14.3278 14.3278 14.4588 14.4588 14.7932 14.7932 14.8561 14.8561 14.9804 14.9804 15.0106 15.0106 15.1865 15.1865 15.2392 15.2392 15.3852 15.3852 15.4994 15.4994 15.6261 15.6261 15.6546 15.6546 15.8032 15.8032 15.8585 15.8585 16.1119 16.1119 16.1404 16.1404 16.2899 16.2899 16.4109 16.4109 17.2083 17.2083 17.2565 17.2565 17.5815 17.5815 17.5905 17.5905 17.7746 17.7746 17.8532 17.8532 18.2710 18.2710 18.5049 18.5051 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 0.0009 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 = 0.0000-0.5774 0.0000 ( 5672 PWs) bands (ev): -51.3096 -51.3096 -51.2950 -51.2950 -51.2913 -51.2913 -51.2767 -51.2767 -24.4281 -24.4281 -24.3868 -24.3868 -24.3750 -24.3750 -24.3328 -24.3328 -16.1733 -16.1733 -16.1203 -16.1203 -15.9720 -15.9720 -15.9030 -15.9030 -15.7862 -15.7862 -15.7272 -15.7272 -15.6768 -15.6768 -15.6269 -15.6269 9.9058 9.9058 10.1770 10.1770 10.4298 10.4298 10.6118 10.6118 10.8494 10.8494 11.3031 11.3031 11.3642 11.3642 11.7278 11.7278 11.8337 11.8337 11.9731 11.9731 12.1559 12.1559 12.2359 12.2359 12.5844 12.5844 12.6036 12.6036 12.6070 12.6070 12.6975 12.6975 12.8885 12.8885 13.0855 13.0855 13.1765 13.1765 13.3170 13.3170 13.3336 13.3336 13.3955 13.3955 13.4255 13.4255 13.6704 13.6704 13.7765 13.7765 13.9868 13.9868 14.1325 14.1325 14.2048 14.2048 14.2996 14.2996 14.4463 14.4463 14.6182 14.6182 14.6844 14.6844 14.7290 14.7290 14.7455 14.7455 14.8010 14.8010 14.8630 14.8630 15.1170 15.1170 15.2513 15.2513 15.5768 15.5768 15.7935 15.7935 15.8355 15.8355 15.8921 15.8921 16.0135 16.0135 16.2052 16.2052 16.5915 16.5915 16.9565 16.9565 17.1211 17.1211 17.2516 17.2516 17.2915 17.2915 17.6855 17.6855 17.8016 17.8016 17.8365 17.8365 18.2435 18.2435 18.3012 18.3012 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 0.9999 0.9999 0.5609 0.5609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 ( 5660 PWs) bands (ev): -51.3074 -51.3074 -51.3015 -51.3015 -51.2848 -51.2848 -51.2789 -51.2789 -24.4219 -24.4219 -24.4052 -24.4052 -24.3564 -24.3564 -24.3391 -24.3391 -16.1628 -16.1628 -16.1369 -16.1369 -15.9523 -15.9523 -15.9163 -15.9163 -15.7781 -15.7781 -15.7459 -15.7459 -15.6586 -15.6586 -15.6348 -15.6348 10.0250 10.0250 10.1817 10.1817 10.3881 10.3881 10.4178 10.4178 11.1509 11.1509 11.3119 11.3119 11.3458 11.3458 11.6277 11.6277 11.9048 11.9048 12.0321 12.0321 12.1450 12.1450 12.2465 12.2465 12.5592 12.5592 12.6072 12.6072 12.6740 12.6740 12.7078 12.7078 12.8558 12.8558 12.9067 12.9067 12.9405 12.9405 13.1468 13.1468 13.2552 13.2552 13.3633 13.3633 13.4610 13.4610 13.5871 13.5871 13.9876 13.9876 14.0135 14.0135 14.1245 14.1245 14.1376 14.1376 14.2758 14.2758 14.5997 14.5997 14.7514 14.7514 14.7762 14.7762 14.8161 14.8161 14.8381 14.8381 14.8799 14.8799 15.0458 15.0458 15.1515 15.1515 15.4095 15.4095 15.4863 15.4863 15.6176 15.6176 15.6575 15.6575 15.6869 15.6869 16.0395 16.0395 16.1485 16.1485 16.2378 16.2378 16.5215 16.5215 17.1843 17.1843 17.3617 17.3617 17.6164 17.6164 17.6435 17.6435 17.7353 17.7353 17.7605 17.7605 18.1395 18.1395 18.2931 18.2931 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 0.1590 0.1590 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 = 0.1667 0.2887-0.0000 ( 5636 PWs) bands (ev): -51.3169 -51.3169 -51.2986 -51.2986 -51.2876 -51.2876 -51.2694 -51.2694 -24.4489 -24.4489 -24.3961 -24.3961 -24.3656 -24.3656 -24.3106 -24.3106 -16.1799 -16.1799 -16.0980 -16.0980 -15.9668 -15.9668 -15.9110 -15.9110 -15.8411 -15.8411 -15.7550 -15.7550 -15.6404 -15.6404 -15.5939 -15.5939 8.9499 8.9499 9.8589 9.8589 9.9459 9.9459 10.6650 10.6650 11.2154 11.2154 11.3750 11.3750 11.6018 11.6018 11.7495 11.7495 11.8699 11.8699 11.9293 11.9293 12.1237 12.1237 12.2479 12.2479 12.2674 12.2674 12.4886 12.4886 12.5072 12.5072 12.6373 12.6373 12.6514 12.6514 12.9604 12.9604 12.9740 12.9740 13.1701 13.1701 13.2347 13.2347 13.3142 13.3142 13.3656 13.3656 14.0632 14.0632 14.0999 14.0999 14.1807 14.1807 14.2338 14.2338 14.3760 14.3760 14.4053 14.4053 14.4740 14.4740 14.5715 14.5715 14.7010 14.7010 14.9823 14.9823 15.0122 15.0122 15.3303 15.3303 15.4420 15.4420 15.5153 15.5153 15.7303 15.7303 15.7369 15.7369 15.8500 15.8500 16.0773 16.0773 16.1153 16.1153 16.1353 16.1353 16.2668 16.2668 16.4242 16.4242 16.5389 16.5389 16.8227 16.8227 16.9403 16.9403 17.2687 17.2687 17.4667 17.4667 17.5499 17.5499 17.9952 17.9952 18.2008 18.2008 18.6110 18.6110 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 0.0116 0.0116 0.0007 0.0007 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 ( 5667 PWs) bands (ev): -51.3140 -51.3140 -51.3060 -51.3060 -51.2803 -51.2803 -51.2724 -51.2724 -24.4404 -24.4404 -24.4176 -24.4176 -24.3437 -24.3437 -24.3198 -24.3198 -16.1658 -16.1658 -16.1197 -16.1197 -15.9631 -15.9631 -15.9108 -15.9108 -15.8213 -15.8213 -15.7756 -15.7756 -15.6282 -15.6282 -15.6020 -15.6020 9.2265 9.2265 9.8439 9.8439 9.9536 9.9536 10.0442 10.0442 11.3284 11.3284 11.3543 11.3543 11.6848 11.6848 11.7929 11.7929 11.8314 11.8314 11.8837 11.8837 12.1966 12.1966 12.3036 12.3036 12.3929 12.3929 12.5012 12.5012 12.5223 12.5223 12.5833 12.5833 12.7103 12.7103 12.8749 12.8749 13.1554 13.1554 13.1907 13.1907 13.2659 13.2659 13.3930 13.3930 13.5425 13.5425 13.7479 13.7479 13.8180 13.8180 14.0440 14.0440 14.1545 14.1545 14.3679 14.3679 14.5073 14.5073 14.5855 14.5855 14.6848 14.6848 14.9502 14.9502 15.0311 15.0311 15.1269 15.1269 15.2508 15.2508 15.3353 15.3353 15.5002 15.5002 15.6435 15.6435 15.7374 15.7374 15.7703 15.7703 15.8966 15.8966 15.9810 15.9810 16.1257 16.1257 16.2300 16.2300 16.3051 16.3051 16.4712 16.4712 16.9034 16.9034 16.9168 16.9168 17.4520 17.4520 17.5667 17.5667 17.6946 17.6946 18.1266 18.1266 18.2824 18.2824 18.4874 18.4874 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 0.9999 0.9999 0.9330 0.9330 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -51.3096 -51.3096 -51.2949 -51.2949 -51.2913 -51.2913 -51.2767 -51.2767 -24.4282 -24.4282 -24.3868 -24.3868 -24.3751 -24.3751 -24.3326 -24.3326 -16.1783 -16.1783 -16.1138 -16.1138 -15.9820 -15.9820 -15.8840 -15.8840 -15.7886 -15.7886 -15.7464 -15.7464 -15.6694 -15.6694 -15.6229 -15.6229 9.8729 9.8729 10.0784 10.0784 10.2752 10.2752 10.8791 10.8791 11.0095 11.0095 11.2568 11.2568 11.5551 11.5551 11.7244 11.7244 11.8015 11.8015 11.8517 11.8517 12.0130 12.0130 12.1905 12.1905 12.5302 12.5302 12.5690 12.5690 12.5939 12.5939 12.6542 12.6542 12.8721 12.8721 13.0931 13.0931 13.1274 13.1274 13.2244 13.2244 13.4078 13.4078 13.4743 13.4743 13.5789 13.5789 13.7997 13.7997 13.8189 13.8189 13.9402 13.9402 13.9598 13.9598 14.0560 14.0560 14.4069 14.4069 14.4783 14.4783 14.5716 14.5716 14.6458 14.6458 14.7317 14.7317 14.7940 14.7940 14.9174 14.9174 15.2980 15.2980 15.4508 15.4508 15.4751 15.4751 15.5248 15.5248 15.7515 15.7515 15.8609 15.8609 15.9532 15.9532 15.9716 15.9716 16.1688 16.1688 16.4776 16.4776 16.6220 16.6220 16.6808 16.6808 16.7222 16.7222 17.0572 17.0572 17.2076 17.2076 17.4972 17.4972 18.3826 18.3826 18.4592 18.4592 18.6390 18.6390 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 0.9908 0.9908 0.9653 0.9653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 ( 5663 PWs) bands (ev): -51.3074 -51.3074 -51.3015 -51.3015 -51.2848 -51.2848 -51.2789 -51.2789 -24.4220 -24.4220 -24.4052 -24.4052 -24.3564 -24.3564 -24.3390 -24.3390 -16.1742 -16.1742 -16.1216 -16.1216 -15.9757 -15.9757 -15.8852 -15.8852 -15.7825 -15.7825 -15.7574 -15.7574 -15.6651 -15.6651 -15.6240 -15.6240 10.0263 10.0263 10.1354 10.1354 10.2743 10.2743 10.5179 10.5179 11.2034 11.2034 11.3374 11.3374 11.5217 11.5217 11.6145 11.6145 11.8406 11.8406 11.8824 11.8824 12.0990 12.0990 12.3825 12.3825 12.4405 12.4405 12.5145 12.5145 12.5911 12.5911 12.6424 12.6424 12.6956 12.6956 12.8172 12.8172 13.1393 13.1393 13.2152 13.2152 13.2905 13.2905 13.4865 13.4865 13.5933 13.5933 13.6991 13.6991 13.7881 13.7881 13.9502 13.9502 14.1203 14.1203 14.3366 14.3366 14.4638 14.4638 14.5681 14.5681 14.6195 14.6195 14.7561 14.7561 14.8145 14.8145 14.8924 14.8924 14.9926 14.9926 15.2665 15.2665 15.3609 15.3609 15.4428 15.4428 15.4976 15.4976 15.6439 15.6439 15.7399 15.7399 15.7723 15.7723 16.0016 16.0016 16.1162 16.1162 16.2079 16.2079 16.3401 16.3401 16.7357 16.7357 16.8512 16.8512 16.9788 16.9788 17.3732 17.3732 17.5672 17.5672 18.2214 18.2214 18.3171 18.3171 18.4331 18.4331 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 0.7541 0.7541 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -51.3023 -51.3023 -51.3023 -51.3023 -51.2840 -51.2840 -51.2840 -51.2840 -24.4081 -24.4081 -24.4070 -24.4070 -24.3548 -24.3548 -24.3532 -24.3532 -16.1824 -16.1824 -16.1122 -16.1122 -15.9929 -15.9929 -15.8555 -15.8555 -15.7727 -15.7727 -15.7597 -15.7597 -15.6810 -15.6810 -15.6289 -15.6289 10.2036 10.2036 10.2103 10.2103 10.5117 10.5117 10.9693 10.9693 11.1858 11.1858 11.2117 11.2117 11.3547 11.3547 11.5668 11.5668 11.8098 11.8098 11.8167 11.8167 11.8920 11.8920 11.9260 11.9260 12.5377 12.5377 12.6639 12.6639 12.7197 12.7197 12.7227 12.7227 12.8682 12.8682 13.0162 13.0162 13.2328 13.2328 13.3988 13.3988 13.4092 13.4092 13.4911 13.4911 13.5230 13.5230 13.5634 13.5634 13.7783 13.7783 13.9124 13.9124 13.9586 13.9586 14.4116 14.4116 14.4648 14.4648 14.5183 14.5183 14.5221 14.5221 14.5281 14.5281 14.6378 14.6378 14.6445 14.6445 15.2039 15.2039 15.2553 15.2553 15.4190 15.4190 15.4338 15.4338 15.5558 15.5558 15.6191 15.6191 15.8114 15.8114 16.0618 16.0618 16.0672 16.0672 16.1361 16.1361 16.2320 16.2320 16.2403 16.2403 16.3599 16.3599 16.6594 16.6594 16.6683 16.6683 16.9438 16.9438 17.3587 17.3587 18.6863 18.6863 18.8135 18.8135 18.8866 18.8866 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 0.0354 0.0354 0.0240 0.0240 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2048 ( 5667 PWs) bands (ev): -51.3022 -51.3022 -51.3022 -51.3022 -51.2841 -51.2841 -51.2841 -51.2841 -24.4081 -24.4081 -24.4070 -24.4070 -24.3548 -24.3548 -24.3532 -24.3532 -16.1835 -16.1835 -16.1120 -16.1120 -15.9904 -15.9904 -15.8558 -15.8558 -15.7693 -15.7693 -15.7620 -15.7620 -15.6878 -15.6878 -15.6244 -15.6244 10.2579 10.2579 10.2626 10.2626 10.5833 10.5833 10.8041 10.8041 11.1949 11.1949 11.2218 11.2218 11.5791 11.5791 11.6072 11.6072 11.6530 11.6530 11.6642 11.6642 12.2000 12.2000 12.2032 12.2032 12.4014 12.4014 12.4616 12.4616 12.5579 12.5579 12.5942 12.5942 12.6612 12.6612 12.7419 12.7419 13.2992 13.2992 13.3290 13.3290 13.3577 13.3577 13.3766 13.3766 13.6265 13.6265 13.6812 13.6812 13.8048 13.8048 13.8828 13.8828 14.3660 14.3660 14.3798 14.3798 14.4178 14.4178 14.4773 14.4773 14.5669 14.5669 14.6030 14.6030 14.9370 14.9370 14.9634 14.9634 15.2110 15.2110 15.2816 15.2816 15.4232 15.4232 15.4984 15.4984 15.5804 15.5804 15.6653 15.6653 15.6836 15.6836 15.7361 15.7361 15.8194 15.8194 16.0426 16.0426 16.0576 16.0576 16.4448 16.4448 16.4733 16.4733 16.4956 16.4956 16.5478 16.5478 16.6059 16.6059 17.3782 17.3782 18.1938 18.1938 18.6672 18.6672 18.9032 18.9032 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 0.1307 0.1307 0.0474 0.0474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.0168 ev ! total energy = -1050.72132086 Ry Harris-Foulkes estimate = -1050.72132086 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.91776276 Ry hartree contribution = 176.69209283 Ry xc contribution = -412.65737142 Ry ewald contribution = -686.83755553 Ry smearing contrib. (-TS) = -0.00072398 Ry convergence has been achieved in 19 iterations Writing output data file TaFe2.save init_run : 3.56s CPU 3.68s WALL ( 1 calls) electrons : 128.24s CPU 129.76s WALL ( 1 calls) Called by init_run: wfcinit : 2.67s CPU 2.74s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 109.49s CPU 110.76s WALL ( 19 calls) sum_band : 15.57s CPU 15.75s WALL ( 19 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 20 calls) v_h : 0.02s CPU 0.01s WALL ( 20 calls) v_xc : 0.08s CPU 0.08s WALL ( 20 calls) newd : 3.06s CPU 3.10s WALL ( 20 calls) mix_rho : 0.07s CPU 0.07s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.29s WALL ( 546 calls) cegterg : 104.18s CPU 105.32s WALL ( 266 calls) Called by sum_band: sum_band:bec : 3.84s CPU 3.84s WALL ( 266 calls) addusdens : 1.16s CPU 1.17s WALL ( 19 calls) Called by *egterg: h_psi : 51.47s CPU 52.27s WALL ( 1009 calls) s_psi : 12.32s CPU 12.31s WALL ( 1009 calls) g_psi : 0.12s CPU 0.11s WALL ( 729 calls) cdiaghg : 30.53s CPU 30.99s WALL ( 995 calls) cegterg:over : 4.37s CPU 4.31s WALL ( 729 calls) cegterg:upda : 3.16s CPU 3.21s WALL ( 729 calls) cegterg:last : 1.38s CPU 1.37s WALL ( 266 calls) cdiaghg:chol : 1.90s CPU 1.99s WALL ( 995 calls) cdiaghg:inve : 1.53s CPU 1.48s WALL ( 995 calls) cdiaghg:para : 2.67s CPU 2.71s WALL ( 1990 calls) Called by h_psi: h_psi:vloc : 33.27s CPU 33.94s WALL ( 1009 calls) h_psi:vnl : 17.99s CPU 18.13s WALL ( 1009 calls) add_vuspsi : 10.10s CPU 10.19s WALL ( 1009 calls) General routines calbec : 10.99s CPU 11.07s WALL ( 1275 calls) fft : 0.17s CPU 0.18s WALL ( 604 calls) ffts : 0.04s CPU 0.03s WALL ( 156 calls) fftw : 37.11s CPU 37.84s WALL ( 451460 calls) interpolate : 0.08s CPU 0.07s WALL ( 156 calls) Parallel routines fft_scatter : 14.68s CPU 14.89s WALL ( 452220 calls) PWSCF : 2m15.53s CPU 2m18.23s WALL This run was terminated on: 18:14:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=