Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:50:30 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ni.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 46 31 8 1207 657 102 Max 48 32 9 1210 673 107 Sum 1663 1123 313 43521 23931 3761 bravais-lattice index = 14 lattice parameter (alat) = 9.3730 a.u. unit-cell volume = 567.6330 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 9.373041 celldm(2)= 1.000000 celldm(3)= 0.795968 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 0.795968 ) 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 1.256332 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Ca 10.00 40.07800 Ca( 1.00) Ni 10.00 58.69340 Ni( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1794760), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3589521), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5384281), wk = 0.0079365 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1924501 0.1794760), wk = 0.0476190 k( 7) = ( 0.0000000 0.1924501 0.3589521), wk = 0.0476190 k( 8) = ( 0.0000000 0.1924501 0.5384281), wk = 0.0476190 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3849002 0.1794760), wk = 0.0476190 k( 11) = ( 0.0000000 0.3849002 0.3589521), wk = 0.0476190 k( 12) = ( 0.0000000 0.3849002 0.5384281), wk = 0.0476190 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5773503 0.1794760), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5773503 0.3589521), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5773503 0.5384281), wk = 0.0238095 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.2886751 0.1794760), wk = 0.0476190 k( 19) = ( 0.1666667 0.2886751 0.3589521), wk = 0.0476190 k( 20) = ( 0.1666667 0.2886751 0.5384281), wk = 0.0476190 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.4811252 0.1794760), wk = 0.0952381 k( 23) = ( 0.1666667 0.4811252 0.3589521), wk = 0.0952381 k( 24) = ( 0.1666667 0.4811252 0.5384281), wk = 0.0952381 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.5773503 0.1794760), wk = 0.0158730 k( 27) = ( 0.3333333 0.5773503 0.3589521), wk = 0.0158730 k( 28) = ( 0.3333333 0.5773503 0.5384281), wk = 0.0158730 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0476190 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0476190 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0476190 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0476190 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0476190 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0476190 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0238095 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0476190 k( 19) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0476190 k( 20) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0476190 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0952381 k( 23) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0952381 k( 24) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0952381 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0158730 k( 27) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0158730 k( 28) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0158730 Dense grid: 43521 G-vectors FFT dimensions: ( 50, 50, 40) Smooth grid: 23931 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 176, 72) NL pseudopotentials 0.27 Mb ( 88, 204) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1210) G-vector shells 0.00 Mb ( 553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 176, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.45 Mb ( 204, 2, 72) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 59.99389, renormalised to 60.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 33.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 8.5 secs total energy = -577.40591393 Ry Harris-Foulkes estimate = -577.95091505 Ry estimated scf accuracy < 0.67309375 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 7.4 total cpu time spent up to now is 15.7 secs total energy = -575.37655461 Ry Harris-Foulkes estimate = -579.80002107 Ry estimated scf accuracy < 29.81393023 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.9 total cpu time spent up to now is 22.1 secs total energy = -577.40196679 Ry Harris-Foulkes estimate = -578.60071581 Ry estimated scf accuracy < 9.08915357 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.4 total cpu time spent up to now is 26.3 secs total energy = -577.93035876 Ry Harris-Foulkes estimate = -577.94210636 Ry estimated scf accuracy < 0.08806575 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 2.5 total cpu time spent up to now is 29.6 secs total energy = -577.93245430 Ry Harris-Foulkes estimate = -577.93743256 Ry estimated scf accuracy < 0.03536764 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-05, avg # of iterations = 1.8 total cpu time spent up to now is 32.6 secs total energy = -577.93373571 Ry Harris-Foulkes estimate = -577.93455973 Ry estimated scf accuracy < 0.00400331 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-06, avg # of iterations = 4.4 total cpu time spent up to now is 38.3 secs total energy = -577.93578637 Ry Harris-Foulkes estimate = -577.93581632 Ry estimated scf accuracy < 0.00012690 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 2.2 total cpu time spent up to now is 41.6 secs total energy = -577.93580131 Ry Harris-Foulkes estimate = -577.93580420 Ry estimated scf accuracy < 0.00001016 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 4.1 total cpu time spent up to now is 46.1 secs total energy = -577.93580377 Ry Harris-Foulkes estimate = -577.93580522 Ry estimated scf accuracy < 0.00000461 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 49.3 secs total energy = -577.93580431 Ry Harris-Foulkes estimate = -577.93580435 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-10, avg # of iterations = 4.4 total cpu time spent up to now is 54.8 secs total energy = -577.93580441 Ry Harris-Foulkes estimate = -577.93580446 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-10, avg # of iterations = 1.2 total cpu time spent up to now is 57.7 secs total energy = -577.93580442 Ry Harris-Foulkes estimate = -577.93580442 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 4.5 total cpu time spent up to now is 62.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2939 PWs) bands (ev): -28.7743 -28.7743 -10.0948 -10.0948 -9.7336 -9.7336 -9.7069 -9.7069 3.4090 3.4090 6.9757 6.9757 7.9744 7.9744 8.0005 8.0005 8.0900 8.0900 8.1434 8.1434 8.1541 8.1541 8.3105 8.3105 8.4007 8.4007 8.4212 8.4212 8.4400 8.4400 9.1519 9.1519 9.2065 9.2065 9.4571 9.4571 9.5712 9.5712 9.8258 9.8258 9.9477 9.9477 9.9867 9.9867 10.2442 10.2442 10.2669 10.2669 10.3315 10.3315 10.5075 10.5075 10.6214 10.6214 11.1225 11.1225 11.2003 11.2003 11.2138 11.2138 12.2601 12.2601 12.6491 12.6491 13.0211 13.0211 13.0796 13.0796 13.6340 13.6340 13.7011 13.7011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1795 ( 2974 PWs) bands (ev): -28.7735 -28.7735 -10.0986 -10.0986 -9.7323 -9.7323 -9.7181 -9.7181 3.6255 3.6255 7.0137 7.0137 7.6368 7.6368 7.9105 7.9105 7.9315 7.9315 8.2079 8.2079 8.2198 8.2198 8.3375 8.3375 8.4589 8.4589 8.4992 8.4992 9.0187 9.0187 9.2535 9.2535 9.2837 9.2837 9.3748 9.3748 9.3898 9.3898 9.8278 9.8278 10.1208 10.1208 10.1367 10.1367 10.2437 10.2437 10.2885 10.2885 10.3312 10.3312 10.5415 10.5415 10.6396 10.6396 10.9418 10.9418 10.9715 10.9715 11.1752 11.1752 11.5800 11.5800 12.2275 12.2275 12.9306 12.9306 12.9860 12.9860 13.5355 13.5355 13.5841 13.5841 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 0.5371 0.5371 0.1153 0.1153 0.0000 0.0000 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 0.3590 ( 3004 PWs) bands (ev): -28.7715 -28.7715 -10.1081 -10.1081 -9.7415 -9.7415 -9.7292 -9.7292 4.2496 4.2496 6.9982 6.9982 7.2452 7.2452 7.7708 7.7708 7.7965 7.7965 8.3205 8.3205 8.3633 8.3633 8.4135 8.4135 8.6352 8.6352 8.6629 8.6629 9.1791 9.1791 9.2030 9.2030 9.4710 9.4710 9.4714 9.4714 9.5858 9.5858 9.8570 9.8570 10.1035 10.1035 10.2364 10.2364 10.2668 10.2668 10.3325 10.3325 10.4220 10.4220 10.4384 10.4384 10.4840 10.4840 10.5042 10.5042 10.7317 10.7317 10.7761 10.7761 11.1694 11.1694 12.1067 12.1067 12.6571 12.6571 12.7026 12.7026 13.2976 13.2976 13.3178 13.3178 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 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 0.5384 ( 3004 PWs) bands (ev): -28.7699 -28.7699 -10.1169 -10.1169 -9.7587 -9.7587 -9.7266 -9.7266 5.1527 5.1527 6.4948 6.4948 7.0444 7.0444 7.6802 7.6802 7.7059 7.7059 8.2738 8.2738 8.4765 8.4765 8.5374 8.5374 8.8299 8.8299 8.8359 8.8359 9.2151 9.2151 9.2773 9.2773 9.3120 9.3120 9.4406 9.4406 9.4819 9.4819 9.5263 9.5263 9.9119 9.9119 9.9495 9.9495 10.2256 10.2256 10.3090 10.3090 10.3396 10.3396 10.5652 10.5652 10.6779 10.6779 10.6974 10.6974 11.0736 11.0736 11.0913 11.0913 11.1685 11.1685 11.8853 11.8853 12.2903 12.2903 12.3165 12.3165 13.0912 13.0912 13.0945 13.0945 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 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 k = 0.0000 0.1925-0.0000 ( 2955 PWs) bands (ev): -28.7742 -28.7742 -10.0967 -10.0967 -9.7366 -9.7366 -9.7078 -9.7078 3.6447 3.6447 7.0870 7.0870 7.5521 7.5521 8.0604 8.0604 8.1264 8.1264 8.1879 8.1879 8.2055 8.2055 8.3483 8.3483 8.3923 8.3923 8.4713 8.4713 8.5048 8.5048 9.0752 9.0752 9.1558 9.1558 9.4241 9.4241 9.5477 9.5477 9.8700 9.8700 9.9666 9.9666 10.0223 10.0223 10.2215 10.2215 10.2431 10.2431 10.3068 10.3068 10.4752 10.4752 10.5917 10.5917 10.8118 10.8118 10.9326 10.9326 11.1869 11.1869 11.3352 11.3352 12.7117 12.7117 12.8297 12.8297 13.0624 13.0624 14.2602 14.2602 14.3423 14.3423 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 0.9999 0.9999 0.6946 0.6946 0.0000 0.0000 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 0.1795 ( 2981 PWs) bands (ev): -28.7733 -28.7733 -10.1003 -10.1003 -9.7351 -9.7351 -9.7187 -9.7187 3.8563 3.8563 7.1319 7.1319 7.3910 7.3910 7.9652 7.9652 8.0108 8.0108 8.2141 8.2141 8.2895 8.2895 8.3975 8.3975 8.4573 8.4573 8.5303 8.5303 8.8671 8.8671 9.2021 9.2021 9.2325 9.2325 9.3178 9.3178 9.3675 9.3675 9.8632 9.8632 10.0766 10.0766 10.1372 10.1372 10.1721 10.1721 10.2771 10.2771 10.3159 10.3159 10.5122 10.5122 10.5662 10.5662 10.6412 10.6412 10.8268 10.8268 11.0886 11.0886 11.2861 11.2861 12.0943 12.0943 12.6787 12.6787 12.9151 12.9151 14.1029 14.1029 14.3191 14.3191 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3590 ( 2993 PWs) bands (ev): -28.7714 -28.7714 -10.1092 -10.1092 -9.7420 -9.7420 -9.7313 -9.7313 4.4661 4.4661 7.1414 7.1414 7.1854 7.1854 7.7999 7.7999 7.8257 7.8257 8.3010 8.3010 8.4166 8.4166 8.4541 8.4541 8.6599 8.6599 8.7260 8.7260 9.0752 9.0752 9.1483 9.1483 9.3822 9.3822 9.4879 9.4879 9.5862 9.5862 9.6628 9.6628 9.6966 9.6966 10.0853 10.0853 10.2164 10.2164 10.3069 10.3069 10.3946 10.3946 10.4442 10.4442 10.4737 10.4737 10.7229 10.7229 10.8309 10.8309 10.9162 10.9162 11.0252 11.0252 11.2189 11.2189 12.5767 12.5767 13.0263 13.0263 13.6475 13.6475 13.7281 13.7281 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 0.9998 0.9998 0.8839 0.8839 0.0025 0.0025 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 0.5384 ( 3000 PWs) bands (ev): -28.7698 -28.7698 -10.1176 -10.1176 -9.7589 -9.7589 -9.7285 -9.7285 5.3444 5.3444 6.6848 6.6848 7.0698 7.0698 7.6748 7.6748 7.7226 7.7226 8.3340 8.3340 8.4107 8.4107 8.5706 8.5706 8.8132 8.8132 8.8489 8.8489 9.0813 9.0813 9.1788 9.1788 9.2501 9.2501 9.3861 9.3861 9.5301 9.5301 9.5998 9.5998 9.9202 9.9202 10.0144 10.0144 10.0982 10.0982 10.1569 10.1569 10.2924 10.2924 10.5100 10.5100 10.6390 10.6390 10.6873 10.6873 10.9240 10.9240 10.9409 10.9409 11.1211 11.1211 11.3229 11.3229 12.4760 12.4760 12.5324 12.5324 13.0964 13.0964 13.3564 13.3564 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 0.8107 0.8107 0.5537 0.5537 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 ( 2986 PWs) bands (ev): -28.7739 -28.7739 -10.1006 -10.1006 -9.7428 -9.7428 -9.7093 -9.7093 4.2954 4.2954 6.6194 6.6194 7.4170 7.4170 8.1251 8.1251 8.2233 8.2233 8.2369 8.2369 8.3391 8.3391 8.3645 8.3645 8.4011 8.4011 8.5438 8.5438 8.6756 8.6756 8.8612 8.8612 9.0230 9.0230 9.3786 9.3786 9.4595 9.4595 9.8950 9.8950 10.0140 10.0140 10.0743 10.0743 10.1073 10.1073 10.2235 10.2235 10.2515 10.2515 10.3524 10.3524 10.3948 10.3948 10.4767 10.4767 10.5117 10.5117 10.6791 10.6791 11.1823 11.1823 12.2001 12.2001 12.5297 12.5297 13.6851 13.6851 14.7179 14.7179 14.9075 14.9075 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 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 0.1795 ( 2991 PWs) bands (ev): -28.7730 -28.7730 -10.1036 -10.1036 -9.7410 -9.7410 -9.7197 -9.7197 4.4912 4.4912 6.6842 6.6842 7.4711 7.4711 8.0542 8.0542 8.1289 8.1289 8.2049 8.2049 8.4043 8.4043 8.4724 8.4724 8.5082 8.5082 8.6241 8.6241 8.6604 8.6604 9.0122 9.0122 9.0897 9.0897 9.2888 9.2888 9.3406 9.3406 9.7345 9.7345 9.9887 9.9887 10.0367 10.0367 10.0694 10.0694 10.1058 10.1058 10.3136 10.3136 10.3558 10.3558 10.4516 10.4516 10.4983 10.4983 10.6175 10.6175 10.6770 10.6770 11.0586 11.0586 12.3520 12.3520 12.5354 12.5354 12.8752 12.8752 14.8055 14.8055 14.8191 14.8191 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 0.0002 0.0002 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 0.3590 ( 2983 PWs) bands (ev): -28.7711 -28.7711 -10.1114 -10.1114 -9.7439 -9.7439 -9.7345 -9.7345 5.0532 5.0532 6.8561 6.8561 7.5418 7.5418 7.8690 7.8690 7.9590 7.9590 8.1902 8.1902 8.4425 8.4425 8.6068 8.6068 8.6702 8.6702 8.8597 8.8597 8.8940 8.8940 9.0086 9.0086 9.0828 9.0828 9.1819 9.1819 9.3968 9.3968 9.4749 9.4749 9.7700 9.7700 9.8162 9.8162 10.0225 10.0225 10.1105 10.1105 10.3383 10.3383 10.3827 10.3827 10.4914 10.4914 10.5041 10.5041 10.7007 10.7007 10.8073 10.8073 10.9502 10.9502 11.6595 11.6595 12.6161 12.6161 12.8428 12.8428 13.6304 13.6304 14.4114 14.4114 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 0.3843 0.3843 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 0.5384 ( 2995 PWs) bands (ev): -28.7695 -28.7695 -10.1190 -10.1190 -9.7594 -9.7594 -9.7320 -9.7320 5.8483 5.8483 7.0419 7.0419 7.1949 7.1949 7.6727 7.6727 7.7644 7.7644 8.2129 8.2129 8.4058 8.4058 8.7306 8.7306 8.8255 8.8255 8.8482 8.8482 8.9093 8.9093 9.0336 9.0336 9.1552 9.1552 9.2589 9.2589 9.3345 9.3345 9.5652 9.5652 9.6810 9.6810 9.7833 9.7833 9.8862 9.8862 10.1987 10.1987 10.2772 10.2772 10.4066 10.4066 10.4988 10.4988 10.5526 10.5526 10.6774 10.6774 10.9118 10.9118 11.0481 11.0481 11.1311 11.1311 12.2397 12.2397 12.8969 12.8969 13.2705 13.2705 13.7957 13.7957 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 0.9132 0.9132 0.0005 0.0005 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 ( 2996 PWs) bands (ev): -28.7737 -28.7737 -10.1026 -10.1026 -9.7458 -9.7458 -9.7100 -9.7100 4.9443 4.9443 5.8639 5.8639 7.7026 7.7026 8.0548 8.0548 8.1333 8.1333 8.2415 8.2415 8.2758 8.2758 8.5485 8.5485 8.5508 8.5508 8.6209 8.6209 8.6409 8.6409 8.8357 8.8357 9.0627 9.0627 9.1088 9.1088 9.5048 9.5048 9.8296 9.8296 9.8558 9.8558 10.1101 10.1101 10.1603 10.1603 10.1702 10.1702 10.2255 10.2255 10.2522 10.2522 10.3215 10.3215 10.3709 10.3709 10.3818 10.3818 10.5629 10.5629 11.1802 11.1802 11.9903 11.9903 12.4985 12.4985 13.9744 13.9744 14.7359 14.7359 15.1350 15.1350 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 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 0.1795 ( 2984 PWs) bands (ev): -28.7728 -28.7728 -10.1053 -10.1053 -9.7439 -9.7439 -9.7200 -9.7200 5.1142 5.1142 6.0138 6.0138 7.7722 7.7722 8.0216 8.0216 8.0942 8.0942 8.1548 8.1548 8.4584 8.4584 8.5018 8.5018 8.6463 8.6463 8.6877 8.6877 8.7084 8.7084 8.7371 8.7371 9.1009 9.1009 9.1429 9.1429 9.4497 9.4497 9.6429 9.6429 9.7451 9.7451 9.9444 9.9444 9.9856 9.9856 10.1251 10.1251 10.2911 10.2911 10.3314 10.3314 10.3868 10.3868 10.4277 10.4277 10.5194 10.5194 10.6632 10.6632 11.0554 11.0554 12.1960 12.1960 12.5191 12.5191 13.3413 13.3413 14.4202 14.4202 15.2572 15.2572 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 0.0003 0.0003 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 0.3590 ( 2992 PWs) bands (ev): -28.7709 -28.7709 -10.1126 -10.1126 -9.7454 -9.7454 -9.7356 -9.7356 5.5975 5.5975 6.4255 6.4255 7.8826 7.8826 7.8952 7.8952 7.9775 7.9775 8.2466 8.2466 8.3461 8.3461 8.4867 8.4867 8.6621 8.6621 8.7588 8.7588 8.8132 8.8132 8.8895 8.8895 9.1853 9.1853 9.2521 9.2521 9.3038 9.3038 9.4328 9.4328 9.5440 9.5440 9.7410 9.7410 9.8527 9.8527 10.1375 10.1375 10.2677 10.2677 10.2918 10.2918 10.4539 10.4539 10.5120 10.5120 10.6474 10.6474 10.7708 10.7708 10.9713 10.9713 12.1883 12.1883 12.6744 12.6744 12.7278 12.7278 13.1217 13.1217 14.9795 14.9795 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 0.1169 0.1169 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 0.5384 ( 2984 PWs) bands (ev): -28.7694 -28.7694 -10.1196 -10.1196 -9.7597 -9.7597 -9.7336 -9.7336 6.2562 6.2562 6.9703 6.9703 7.5014 7.5014 7.6996 7.6996 7.7805 7.7805 8.1253 8.1253 8.3716 8.3716 8.6584 8.6584 8.7504 8.7504 8.8465 8.8465 8.9159 8.9159 8.9445 8.9445 9.1140 9.1140 9.2431 9.2431 9.2966 9.2966 9.3597 9.3597 9.4540 9.4540 9.6645 9.6645 9.8405 9.8405 10.2574 10.2574 10.3192 10.3192 10.3398 10.3398 10.3760 10.3760 10.5310 10.5310 10.6738 10.6738 10.8484 10.8484 11.1309 11.1309 11.2638 11.2638 11.8375 11.8375 13.1383 13.1383 13.3742 13.3742 14.0569 14.0569 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 0.9991 0.9991 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 ( 2986 PWs) bands (ev): -28.7739 -28.7739 -10.0997 -10.0997 -9.7412 -9.7412 -9.7091 -9.7091 4.0901 4.0901 6.9419 6.9419 7.2880 7.2880 8.1380 8.1380 8.1898 8.1898 8.2120 8.2120 8.2963 8.2963 8.3536 8.3536 8.3903 8.3903 8.5559 8.5559 8.5791 8.5791 8.8980 8.8980 9.1142 9.1142 9.3957 9.3957 9.4777 9.4777 9.8501 9.8501 10.0102 10.0102 10.0860 10.0860 10.1677 10.1677 10.2209 10.2209 10.2526 10.2526 10.3999 10.3999 10.4647 10.4647 10.5029 10.5029 10.5955 10.5955 10.9686 10.9686 11.1810 11.1810 11.6019 11.6019 13.5580 13.5580 13.6460 13.6460 13.9845 13.9845 14.9950 14.9950 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 0.1393 0.1393 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 0.1795 ( 2980 PWs) bands (ev): -28.7731 -28.7731 -10.1027 -10.1027 -9.7394 -9.7394 -9.7196 -9.7196 4.2916 4.2916 6.9453 6.9453 7.3459 7.3459 8.0178 8.0178 8.1361 8.1361 8.2388 8.2388 8.3422 8.3422 8.4472 8.4472 8.4817 8.4817 8.5939 8.5939 8.6886 8.6886 9.0546 9.0546 9.1898 9.1898 9.2721 9.2721 9.3283 9.3283 9.8301 9.8301 9.9653 9.9653 10.0123 10.0123 10.0957 10.0957 10.2182 10.2182 10.3045 10.3045 10.3811 10.3811 10.4900 10.4900 10.5465 10.5465 10.6382 10.6382 10.9368 10.9368 11.0645 11.0645 11.6352 11.6352 12.6996 12.6996 13.7046 13.7046 13.9991 13.9991 15.2438 15.2438 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 0.6261 0.6261 0.0001 0.0001 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 0.3590 ( 2984 PWs) bands (ev): -28.7711 -28.7711 -10.1109 -10.1109 -9.7430 -9.7430 -9.7342 -9.7342 4.8712 4.8712 6.9926 6.9926 7.4103 7.4103 7.8593 7.8593 7.9021 7.9021 8.2476 8.2476 8.4492 8.4492 8.5223 8.5223 8.7096 8.7096 8.8226 8.8226 8.9571 8.9571 9.0477 9.0477 9.1524 9.1524 9.2828 9.2828 9.3746 9.3746 9.5225 9.5225 9.7812 9.7812 9.8932 9.8932 9.9996 9.9996 10.2013 10.2013 10.3589 10.3589 10.3954 10.3954 10.4914 10.4914 10.7378 10.7378 10.7686 10.7686 10.8159 10.8159 10.9357 10.9357 11.3512 11.3512 12.0501 12.0501 13.6056 13.6056 13.8429 13.8429 14.0161 14.0161 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 0.9999 0.9999 0.6443 0.6443 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 0.5384 ( 2996 PWs) bands (ev): -28.7696 -28.7696 -10.1186 -10.1186 -9.7592 -9.7592 -9.7312 -9.7312 5.6987 5.6987 7.0132 7.0132 7.0931 7.0931 7.6471 7.6471 7.7698 7.7698 8.2650 8.2650 8.4203 8.4203 8.6179 8.6179 8.8122 8.8122 8.9036 8.9036 8.9487 8.9487 9.0803 9.0803 9.1148 9.1148 9.3711 9.3711 9.4541 9.4541 9.5627 9.5627 9.7806 9.7806 9.8607 9.8607 9.8981 9.8981 10.2040 10.2040 10.3608 10.3608 10.3824 10.3824 10.5179 10.5179 10.5874 10.5874 10.7979 10.7979 10.8826 10.8826 11.0068 11.0068 11.1205 11.1205 12.4284 12.4284 12.4558 12.4558 13.1352 13.1352 13.9971 13.9971 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 0.9890 0.9890 0.0096 0.0096 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 ( 2996 PWs) bands (ev): -28.7737 -28.7737 -10.1025 -10.1025 -9.7456 -9.7456 -9.7103 -9.7103 4.8439 4.8439 6.0911 6.0911 7.6223 7.6223 8.0433 8.0433 8.1103 8.1103 8.1995 8.1995 8.3364 8.3364 8.3762 8.3762 8.6079 8.6079 8.6155 8.6155 8.6718 8.6718 8.8323 8.8323 9.0135 9.0135 9.1811 9.1811 9.5725 9.5725 9.6485 9.6485 9.9792 9.9792 10.0825 10.0825 10.1607 10.1607 10.1914 10.1914 10.2292 10.2292 10.2717 10.2717 10.3149 10.3149 10.3725 10.3725 10.4935 10.4935 10.6106 10.6106 11.1758 11.1758 11.2383 11.2383 13.5008 13.5008 14.1004 14.1004 14.5705 14.5705 15.0213 15.0213 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 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 0.1795 ( 2994 PWs) bands (ev): -28.7728 -28.7728 -10.1053 -10.1053 -9.7435 -9.7435 -9.7205 -9.7205 5.0223 5.0223 6.2122 6.2122 7.6887 7.6887 8.0097 8.0097 8.1251 8.1251 8.1696 8.1696 8.3879 8.3879 8.5308 8.5308 8.5572 8.5572 8.6580 8.6580 8.7173 8.7173 8.7926 8.7926 9.0943 9.0943 9.1678 9.1678 9.4835 9.4835 9.5127 9.5127 9.7961 9.7961 9.9428 9.9428 10.0254 10.0254 10.1967 10.1967 10.2576 10.2576 10.3845 10.3845 10.4264 10.4264 10.4680 10.4680 10.5695 10.5695 10.6347 10.6347 11.0606 11.0606 11.2978 11.2978 13.3559 13.3559 13.6076 13.6076 14.6242 14.6242 14.8649 14.8649 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 0.0002 0.0002 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 0.3590 ( 2999 PWs) bands (ev): -28.7709 -28.7709 -10.1126 -10.1126 -9.7443 -9.7443 -9.7369 -9.7369 5.5322 5.5322 6.5468 6.5468 7.7870 7.7870 7.9135 7.9135 8.0555 8.0555 8.1736 8.1736 8.3667 8.3667 8.4996 8.4996 8.6477 8.6477 8.7342 8.7342 8.7650 8.7650 8.9802 8.9802 9.1057 9.1057 9.2518 9.2518 9.3098 9.3098 9.4371 9.4371 9.6473 9.6473 9.7141 9.7141 9.8843 9.8843 10.1801 10.1801 10.2498 10.2498 10.3822 10.3822 10.4725 10.4725 10.5569 10.5569 10.6882 10.6882 10.7829 10.7829 10.8673 10.8673 11.5563 11.5563 12.2100 12.2100 13.2874 13.2874 13.8241 13.8241 14.5999 14.5999 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 0.9964 0.9964 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 0.5384 ( 2992 PWs) bands (ev): -28.7694 -28.7694 -10.1196 -10.1196 -9.7594 -9.7594 -9.7340 -9.7340 6.2490 6.2490 7.0090 7.0090 7.4261 7.4261 7.6147 7.6147 7.8214 7.8214 8.1361 8.1361 8.4153 8.4153 8.6260 8.6260 8.6903 8.6903 8.7975 8.7975 8.8947 8.8947 9.0291 9.0291 9.1416 9.1416 9.2625 9.2625 9.3240 9.3240 9.4456 9.4456 9.5923 9.5923 9.7230 9.7230 9.8423 9.8423 10.2289 10.2289 10.2993 10.2993 10.3587 10.3587 10.4198 10.4198 10.5492 10.5492 10.6291 10.6291 10.8075 10.8075 11.0049 11.0049 11.2693 11.2693 11.9758 11.9758 12.4129 12.4129 13.2581 13.2581 14.6627 14.6627 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 0.0111 0.0111 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 ( 2994 PWs) bands (ev): -28.7736 -28.7736 -10.1034 -10.1034 -9.7468 -9.7468 -9.7110 -9.7110 5.5147 5.5147 5.5168 5.5168 7.7914 7.7914 7.8829 7.8829 7.9016 7.9016 8.3453 8.3453 8.3794 8.3794 8.3818 8.3818 8.3825 8.3825 8.7431 8.7431 8.8020 8.8020 8.8798 8.8798 8.9443 8.9443 9.1959 9.1959 9.2672 9.2672 9.8507 9.8507 9.9613 9.9613 10.0613 10.0613 10.1130 10.1130 10.1447 10.1447 10.1664 10.1664 10.2813 10.2813 10.2934 10.2934 10.4857 10.4857 10.5295 10.5295 10.5333 10.5333 10.8047 10.8047 11.1712 11.1712 14.0478 14.0478 14.7096 14.7096 14.7134 14.7134 14.7918 14.7918 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 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 0.1795 ( 3000 PWs) bands (ev): -28.7728 -28.7728 -10.1060 -10.1060 -9.7445 -9.7445 -9.7213 -9.7213 5.6670 5.6670 5.6689 5.6689 7.8279 7.8279 7.9576 7.9576 7.9770 7.9770 8.1860 8.1860 8.4297 8.4297 8.4462 8.4462 8.6114 8.6114 8.6686 8.6686 8.7627 8.7627 8.8224 8.8224 9.0298 9.0298 9.1416 9.1416 9.2061 9.2061 9.7175 9.7175 9.7707 9.7707 9.8561 9.8561 10.0210 10.0210 10.1319 10.1319 10.3820 10.3820 10.3890 10.3890 10.4295 10.4295 10.5051 10.5051 10.5644 10.5644 10.5723 10.5723 10.8126 10.8126 11.0661 11.0661 14.0344 14.0344 14.1088 14.1088 14.1343 14.1343 14.8686 14.8686 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3590 ( 2994 PWs) bands (ev): -28.7709 -28.7709 -10.1131 -10.1131 -9.7430 -9.7430 -9.7394 -9.7394 6.1008 6.1008 6.1023 6.1023 7.8566 7.8566 8.0751 8.0751 8.1035 8.1035 8.1364 8.1364 8.3125 8.3125 8.3256 8.3256 8.5355 8.5355 8.7055 8.7055 8.7327 8.7327 9.0483 9.0483 9.1242 9.1242 9.1693 9.1693 9.3535 9.3535 9.4936 9.4936 9.5038 9.5038 9.7117 9.7117 9.9624 9.9624 10.0645 10.0645 10.3680 10.3680 10.4222 10.4222 10.4344 10.4344 10.6001 10.6001 10.6417 10.6417 10.6886 10.6886 10.7923 10.7923 11.1991 11.1991 12.7880 12.7880 12.8190 12.8190 13.7821 13.7821 15.2210 15.2216 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 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 0.5384 ( 2997 PWs) bands (ev): -28.7693 -28.7693 -10.1200 -10.1200 -9.7591 -9.7591 -9.7353 -9.7353 6.7359 6.7359 6.7359 6.7359 7.5201 7.5201 7.5276 7.5276 7.8496 7.8496 8.1310 8.1310 8.4887 8.4887 8.5056 8.5056 8.5153 8.5153 8.7780 8.7780 8.7886 8.7886 9.1602 9.1602 9.2137 9.2137 9.2986 9.2986 9.3334 9.3334 9.4277 9.4277 9.6525 9.6525 9.7413 9.7413 9.9323 9.9323 10.0317 10.0317 10.2641 10.2641 10.3929 10.3929 10.4566 10.4566 10.4683 10.4683 10.5146 10.5146 10.8148 10.8148 10.8372 10.8372 11.7182 11.7182 11.7474 11.7474 11.9562 11.9562 13.0053 13.0053 15.6787 15.6808 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 0.9999 0.9999 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9438 ev ! total energy = -577.93580443 Ry Harris-Foulkes estimate = -577.93580443 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -127.71643459 Ry hartree contribution = 139.06799938 Ry xc contribution = -220.79960279 Ry ewald contribution = -368.48729055 Ry smearing contrib. (-TS) = -0.00047587 Ry convergence has been achieved in 13 iterations Writing output data file CaNi5.save init_run : 1.62s CPU 2.00s WALL ( 1 calls) electrons : 56.49s CPU 58.44s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.49s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 48.11s CPU 49.71s WALL ( 13 calls) sum_band : 7.22s CPU 7.32s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 1.12s CPU 1.12s WALL ( 14 calls) mix_rho : 0.04s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 756 calls) cegterg : 46.23s CPU 46.95s WALL ( 364 calls) Called by sum_band: sum_band:bec : 2.47s CPU 2.41s WALL ( 364 calls) addusdens : 0.42s CPU 0.42s WALL ( 13 calls) Called by *egterg: h_psi : 24.32s CPU 25.04s WALL ( 1762 calls) s_psi : 2.78s CPU 2.78s WALL ( 1762 calls) g_psi : 0.06s CPU 0.05s WALL ( 1370 calls) cdiaghg : 16.01s CPU 15.97s WALL ( 1734 calls) cegterg:over : 1.57s CPU 1.56s WALL ( 1370 calls) cegterg:upda : 1.16s CPU 1.12s WALL ( 1370 calls) cegterg:last : 0.49s CPU 0.53s WALL ( 409 calls) cdiaghg:chol : 0.90s CPU 0.92s WALL ( 1734 calls) cdiaghg:inve : 0.67s CPU 0.63s WALL ( 1734 calls) cdiaghg:para : 1.02s CPU 1.09s WALL ( 3468 calls) Called by h_psi: h_psi:vloc : 18.58s CPU 19.21s WALL ( 1762 calls) h_psi:vnl : 5.68s CPU 5.77s WALL ( 1762 calls) add_vuspsi : 3.28s CPU 3.30s WALL ( 1762 calls) General routines calbec : 3.20s CPU 3.22s WALL ( 2126 calls) fft : 0.12s CPU 0.11s WALL ( 418 calls) ffts : 0.01s CPU 0.01s WALL ( 108 calls) fftw : 20.28s CPU 20.98s WALL ( 361256 calls) interpolate : 0.04s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 8.61s CPU 8.70s WALL ( 361782 calls) PWSCF : 1m 1.20s CPU 1m 5.03s WALL This run was terminated on: 16:51:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=