Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 7: 4 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 53 14 4270 3019 437 Max 67 54 16 4281 3051 447 Sum 2407 1921 535 153953 109357 15855 bravais-lattice index = 14 lattice parameter (alat) = 9.3447 a.u. unit-cell volume = 1130.4106 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 154.00 number of Kohn-Sham states= 184 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.344695 celldm(2)= 1.000000 celldm(3)= 1.599596 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 1.599596 ) 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 0.625158 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Co 17.00 58.93320 Co( 1.00) Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 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 ) ( -0.7997978 ) 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 ) ( 0.7997978 ) 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 ) ( -0.7997978 ) 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 ) ( -0.7997978 ) 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 ) ( 0.7997978 ) 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 ) ( 0.7997978 ) 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 ) ( 0.7997978 ) 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 ) ( -0.7997978 ) 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 ) ( 0.7997978 ) 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 ) ( 0.7997978 ) 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 ) ( -0.7997978 ) 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 ) ( -0.7997978 ) 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 0.2083860), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2083860), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2083860), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2083860), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2083860), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2083860), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2083860), 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: 153953 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 109357 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.21 Mb ( 786, 184) NL pseudopotentials 2.45 Mb ( 393, 408) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4277) G-vector shells 0.02 Mb ( 2065) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.83 Mb ( 786, 736) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 2.29 Mb ( 408, 2, 184) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 153.98690, renormalised to 154.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 74.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 29.6 secs total energy = -2099.69841019 Ry Harris-Foulkes estimate = -2101.84399487 Ry estimated scf accuracy < 2.70455431 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 4.2 total cpu time spent up to now is 52.8 secs total energy = -2097.83313785 Ry Harris-Foulkes estimate = -2105.09317812 Ry estimated scf accuracy < 28.59324925 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 5.3 total cpu time spent up to now is 77.9 secs total energy = -2100.17328856 Ry Harris-Foulkes estimate = -2101.46625515 Ry estimated scf accuracy < 7.22477943 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 1.9 total cpu time spent up to now is 91.0 secs total energy = -2101.02700442 Ry Harris-Foulkes estimate = -2101.12151339 Ry estimated scf accuracy < 0.69690873 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 5.1 total cpu time spent up to now is 108.7 secs total energy = -2101.08926976 Ry Harris-Foulkes estimate = -2101.12643760 Ry estimated scf accuracy < 0.33009414 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 2.7 total cpu time spent up to now is 122.8 secs total energy = -2101.08820020 Ry Harris-Foulkes estimate = -2101.10347831 Ry estimated scf accuracy < 0.11687119 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-05, avg # of iterations = 3.2 total cpu time spent up to now is 137.4 secs total energy = -2101.09383144 Ry Harris-Foulkes estimate = -2101.09571555 Ry estimated scf accuracy < 0.00963280 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-06, avg # of iterations = 5.5 total cpu time spent up to now is 161.4 secs total energy = -2101.09663143 Ry Harris-Foulkes estimate = -2101.09708512 Ry estimated scf accuracy < 0.00306755 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 1.2 total cpu time spent up to now is 173.9 secs total energy = -2101.09671952 Ry Harris-Foulkes estimate = -2101.09677210 Ry estimated scf accuracy < 0.00023594 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 4.6 total cpu time spent up to now is 194.8 secs total energy = -2101.09680838 Ry Harris-Foulkes estimate = -2101.09683805 Ry estimated scf accuracy < 0.00015202 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-08, avg # of iterations = 1.0 total cpu time spent up to now is 207.1 secs total energy = -2101.09680305 Ry Harris-Foulkes estimate = -2101.09681346 Ry estimated scf accuracy < 0.00003414 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 4.5 total cpu time spent up to now is 227.4 secs total energy = -2101.09681389 Ry Harris-Foulkes estimate = -2101.09681380 Ry estimated scf accuracy < 0.00000235 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.5 total cpu time spent up to now is 242.1 secs total energy = -2101.09681277 Ry Harris-Foulkes estimate = -2101.09681417 Ry estimated scf accuracy < 0.00000381 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.3 total cpu time spent up to now is 259.1 secs total energy = -2101.09681324 Ry Harris-Foulkes estimate = -2101.09681325 Ry estimated scf accuracy < 0.00000012 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-11, avg # of iterations = 4.8 total cpu time spent up to now is 276.8 secs total energy = -2101.09681325 Ry Harris-Foulkes estimate = -2101.09681326 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 4.8 total cpu time spent up to now is 294.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13597 PWs) bands (ev): -76.8375 -76.8375 -76.8375 -76.8375 -76.8012 -76.8012 -76.8012 -76.8012 -76.7998 -76.7998 -76.7998 -76.7998 -42.5251 -42.5251 -42.5247 -42.5247 -42.5149 -42.5149 -42.5145 -42.5145 -42.4361 -42.4361 -42.4358 -42.4358 -40.8705 -40.8705 -40.8701 -40.8701 -40.8210 -40.8210 -40.8207 -40.8207 -40.7390 -40.7390 -40.7388 -40.7388 -40.7123 -40.7123 -40.7115 -40.7115 -40.6783 -40.6783 -40.6782 -40.6782 -40.6724 -40.6724 -40.6724 -40.6724 -34.2916 -34.2916 -34.2596 -34.2596 -34.2151 -34.2151 -34.1840 -34.1840 -13.3585 -13.3585 -13.3205 -13.3205 -13.2350 -13.2350 -13.1348 -13.1348 -12.8848 -12.8848 -12.8656 -12.8656 -12.8550 -12.8550 -12.7502 -12.7502 -12.6790 -12.6790 -12.6333 -12.6333 -12.6175 -12.6175 -12.6027 -12.6027 5.1423 5.1423 6.4055 6.4055 8.6480 8.6480 10.6838 10.6838 10.7006 10.7006 11.1037 11.1037 11.1280 11.1280 11.4345 11.4345 11.5938 11.5938 11.7858 11.7858 11.7919 11.7919 11.8533 11.8533 11.9405 11.9405 11.9506 11.9506 12.6045 12.6045 12.6046 12.6046 12.6250 12.6250 12.7164 12.7164 12.7520 12.7520 13.3436 13.3436 13.3493 13.3493 13.3711 13.3711 13.3878 13.3878 13.9282 13.9282 13.9942 13.9942 14.3208 14.3208 14.3326 14.3326 14.3409 14.3409 14.3700 14.3700 14.4041 14.4041 14.4284 14.4284 14.4597 14.4597 14.4685 14.4685 14.4763 14.4763 14.5397 14.5397 14.5468 14.5468 14.5875 14.5875 14.6127 14.6127 15.4883 15.4883 15.5011 15.5011 15.5285 15.5285 15.5375 15.5375 15.5943 15.5943 15.5982 15.5982 16.0761 16.0761 16.1202 16.1202 16.3312 16.3312 16.3734 16.3734 16.5787 16.5787 17.3752 17.3752 18.0906 18.0906 18.3859 18.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2084 ( 13602 PWs) bands (ev): -76.8383 -76.8383 -76.8377 -76.8377 -76.8007 -76.8007 -76.8007 -76.8007 -76.8002 -76.8002 -76.8002 -76.8002 -42.5250 -42.5250 -42.5248 -42.5248 -42.5147 -42.5147 -42.5146 -42.5146 -42.4363 -42.4363 -42.4359 -42.4359 -40.8704 -40.8704 -40.8702 -40.8702 -40.8209 -40.8209 -40.8207 -40.8207 -40.7390 -40.7390 -40.7389 -40.7389 -40.7124 -40.7124 -40.7119 -40.7119 -40.6783 -40.6783 -40.6783 -40.6783 -40.6725 -40.6725 -40.6724 -40.6724 -34.2855 -34.2855 -34.2705 -34.2705 -34.2045 -34.2045 -34.1899 -34.1899 -13.3520 -13.3520 -13.3345 -13.3345 -13.2075 -13.2075 -13.1595 -13.1595 -12.8780 -12.8780 -12.8632 -12.8632 -12.8387 -12.8387 -12.7846 -12.7846 -12.6561 -12.6561 -12.6284 -12.6284 -12.6250 -12.6250 -12.6097 -12.6097 5.3714 5.3714 5.9613 5.9613 9.2535 9.2535 10.2419 10.2419 10.8484 10.8484 10.8641 10.8641 11.2917 11.2917 11.3043 11.3043 11.3827 11.3827 11.4047 11.4047 11.8397 11.8397 12.0817 12.0817 12.2803 12.2803 12.2851 12.2851 12.4936 12.4936 12.5022 12.5022 12.8058 12.8058 12.8183 12.8183 12.8441 12.8441 13.0215 13.0215 13.0433 13.0433 13.4333 13.4333 13.9695 13.9695 13.9840 13.9840 14.1715 14.1715 14.3256 14.3256 14.3521 14.3521 14.3576 14.3576 14.3692 14.3692 14.4008 14.4008 14.4497 14.4497 14.4513 14.4513 14.4526 14.4526 14.4707 14.4707 14.5339 14.5339 14.5939 14.5939 14.6970 14.6970 14.7090 14.7090 14.9700 14.9700 14.9736 14.9736 15.2075 15.2075 15.2166 15.2166 15.5949 15.5949 15.5979 15.5979 16.2968 16.2968 16.3348 16.3348 16.3616 16.3616 16.4021 16.4021 16.4532 16.4532 16.6735 16.6735 18.3647 18.3650 18.3919 18.3958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7607 0.7607 0.5693 0.5693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13669 PWs) bands (ev): -76.8363 -76.8363 -76.8359 -76.8359 -76.8037 -76.8037 -76.8031 -76.8031 -76.8014 -76.8014 -76.8007 -76.8007 -42.5222 -42.5222 -42.5220 -42.5220 -42.5119 -42.5119 -42.5117 -42.5117 -42.4408 -42.4408 -42.4405 -42.4405 -40.8634 -40.8634 -40.8633 -40.8633 -40.8161 -40.8161 -40.8160 -40.8160 -40.7377 -40.7377 -40.7377 -40.7377 -40.7151 -40.7151 -40.7143 -40.7143 -40.6846 -40.6846 -40.6845 -40.6845 -40.6794 -40.6794 -40.6792 -40.6792 -34.2869 -34.2869 -34.2552 -34.2552 -34.2195 -34.2195 -34.1886 -34.1886 -13.3533 -13.3533 -13.3165 -13.3165 -13.2438 -13.2438 -13.1560 -13.1560 -12.8771 -12.8771 -12.8597 -12.8597 -12.8530 -12.8530 -12.7407 -12.7407 -12.6912 -12.6912 -12.6338 -12.6338 -12.6149 -12.6149 -12.6008 -12.6008 5.3019 5.3019 6.4968 6.4968 8.8014 8.8014 10.1807 10.1807 10.7978 10.7978 11.1624 11.1624 11.3122 11.3122 11.3352 11.3352 11.6577 11.6577 11.7567 11.7567 11.8530 11.8530 11.9294 11.9294 12.0396 12.0396 12.2395 12.2395 12.5722 12.5722 12.6312 12.6312 12.6642 12.6642 12.6818 12.6818 12.7944 12.7944 13.2428 13.2428 13.3472 13.3472 13.4151 13.4151 13.4583 13.4583 13.6095 13.6095 13.6891 13.6891 13.9418 13.9418 13.9695 13.9695 14.0457 14.0457 14.1411 14.1411 14.2485 14.2485 14.3480 14.3480 14.4397 14.4397 14.4658 14.4658 14.4926 14.4926 14.5610 14.5610 14.5884 14.5884 14.6640 14.6640 14.9060 14.9060 14.9259 14.9259 15.4229 15.4229 15.6098 15.6098 15.7255 15.7255 15.7656 15.7656 15.9558 15.9558 16.0704 16.0704 16.2459 16.2459 16.2865 16.2865 16.3269 16.3269 17.0819 17.0819 17.4792 17.4792 17.8544 17.8544 18.0705 18.0705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9730 0.9730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2084 ( 13670 PWs) bands (ev): -76.8362 -76.8362 -76.8358 -76.8358 -76.8035 -76.8035 -76.8031 -76.8031 -76.8015 -76.8015 -76.8012 -76.8012 -42.5222 -42.5222 -42.5221 -42.5221 -42.5118 -42.5118 -42.5118 -42.5118 -42.4407 -42.4407 -42.4406 -42.4406 -40.8634 -40.8634 -40.8633 -40.8633 -40.8161 -40.8161 -40.8161 -40.8161 -40.7377 -40.7377 -40.7377 -40.7377 -40.7149 -40.7149 -40.7146 -40.7146 -40.6846 -40.6846 -40.6845 -40.6845 -40.6793 -40.6793 -40.6792 -40.6792 -34.2811 -34.2811 -34.2665 -34.2665 -34.2085 -34.2085 -34.1942 -34.1942 -13.3470 -13.3470 -13.3301 -13.3301 -13.2185 -13.2185 -13.1764 -13.1764 -12.8770 -12.8770 -12.8653 -12.8653 -12.8262 -12.8262 -12.7749 -12.7749 -12.6663 -12.6663 -12.6381 -12.6381 -12.6159 -12.6159 -12.6053 -12.6053 5.5212 5.5212 6.0825 6.0825 9.3614 9.3614 10.1175 10.1175 10.7228 10.7228 10.9570 10.9570 10.9653 10.9653 11.3864 11.3864 11.5690 11.5690 11.5942 11.5942 11.9380 11.9380 12.0837 12.0837 12.3377 12.3377 12.3570 12.3570 12.4588 12.4588 12.5618 12.5618 12.8110 12.8110 12.8255 12.8255 12.8949 12.8949 13.0429 13.0429 13.0919 13.0919 13.2855 13.2855 13.8025 13.8025 13.8542 13.8542 13.9309 13.9309 13.9694 13.9694 14.0446 14.0446 14.0942 14.0942 14.1291 14.1291 14.1960 14.1960 14.2565 14.2565 14.4455 14.4455 14.4684 14.4684 14.4911 14.4911 14.5445 14.5445 14.5923 14.5923 14.6616 14.6616 14.7729 14.7729 14.8672 14.8672 15.1887 15.1887 15.2111 15.2111 15.3357 15.3357 15.8120 15.8120 16.0153 16.0153 16.2338 16.2338 16.3099 16.3099 16.3516 16.3516 16.4073 16.4073 16.7983 16.7983 16.8566 16.8566 18.1880 18.1880 18.2429 18.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9772 0.9772 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13653 PWs) bands (ev): -76.8306 -76.8306 -76.8300 -76.8300 -76.8091 -76.8091 -76.8085 -76.8085 -76.8016 -76.8016 -76.8010 -76.8010 -42.5192 -42.5192 -42.5190 -42.5190 -42.4998 -42.4998 -42.4996 -42.4996 -42.4527 -42.4527 -42.4524 -42.4524 -40.8488 -40.8488 -40.8486 -40.8486 -40.8002 -40.8002 -40.8001 -40.8001 -40.7334 -40.7334 -40.7334 -40.7334 -40.7262 -40.7262 -40.7258 -40.7258 -40.7069 -40.7069 -40.7067 -40.7067 -40.6849 -40.6849 -40.6848 -40.6848 -34.2750 -34.2750 -34.2438 -34.2438 -34.2309 -34.2309 -34.2002 -34.2002 -13.3396 -13.3396 -13.3038 -13.3038 -13.2650 -13.2650 -13.1979 -13.1979 -12.8885 -12.8885 -12.8413 -12.8413 -12.8264 -12.8264 -12.7356 -12.7356 -12.7035 -12.7035 -12.6387 -12.6387 -12.6138 -12.6138 -12.5944 -12.5944 5.6673 5.6673 6.6892 6.6892 9.1788 9.1788 9.5801 9.5801 10.9060 10.9060 11.0436 11.0436 11.2763 11.2763 11.3505 11.3505 11.8764 11.8764 11.9933 11.9933 12.0550 12.0550 12.2308 12.2308 12.2472 12.2472 12.2884 12.2884 12.5635 12.5635 12.6188 12.6188 12.7895 12.7895 12.8224 12.8224 12.8861 12.8861 12.9691 12.9691 13.1306 13.1306 13.2470 13.2470 13.2895 13.2895 13.4399 13.4399 13.4556 13.4556 13.5506 13.5506 13.6158 13.6158 13.7181 13.7181 13.7476 13.7476 13.7532 13.7532 13.8263 13.8263 14.2381 14.2381 14.4499 14.4499 14.4696 14.4696 14.5131 14.5131 14.5410 14.5410 14.5971 14.5971 14.6921 14.6921 15.3689 15.3689 15.4460 15.4460 15.7515 15.7515 15.7838 15.7838 15.9848 15.9848 16.1726 16.1726 16.1851 16.1851 16.2088 16.2088 16.3014 16.3014 16.7666 16.7666 17.3724 17.3724 17.4211 17.4211 17.5462 17.5462 17.7089 17.7089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8203 0.8203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2084 ( 13670 PWs) bands (ev): -76.8303 -76.8303 -76.8302 -76.8302 -76.8093 -76.8093 -76.8090 -76.8090 -76.8016 -76.8016 -76.8013 -76.8013 -42.5192 -42.5192 -42.5191 -42.5191 -42.4999 -42.4999 -42.4998 -42.4998 -42.4526 -42.4526 -42.4525 -42.4525 -40.8488 -40.8488 -40.8487 -40.8487 -40.8002 -40.8002 -40.8002 -40.8002 -40.7335 -40.7335 -40.7335 -40.7335 -40.7261 -40.7261 -40.7259 -40.7259 -40.7068 -40.7068 -40.7068 -40.7068 -40.6849 -40.6849 -40.6849 -40.6849 -34.2701 -34.2701 -34.2569 -34.2569 -34.2180 -34.2180 -34.2051 -34.2051 -13.3336 -13.3336 -13.3179 -13.3179 -13.2431 -13.2431 -13.2117 -13.2117 -12.8829 -12.8829 -12.8637 -12.8637 -12.7974 -12.7974 -12.7579 -12.7579 -12.6828 -12.6828 -12.6513 -12.6513 -12.6084 -12.6084 -12.5979 -12.5979 5.8602 5.8602 6.3462 6.3462 9.6333 9.6333 9.7608 9.7608 10.5167 10.5167 10.7229 10.7229 11.1917 11.1917 11.5884 11.5884 11.7605 11.7605 11.8560 11.8560 12.0291 12.0291 12.0836 12.0836 12.3997 12.3997 12.5532 12.5532 12.6297 12.6297 12.7347 12.7347 12.7660 12.7660 12.8152 12.8152 12.9971 12.9971 13.0536 13.0536 13.0650 13.0650 13.2058 13.2058 13.2855 13.2855 13.3888 13.3888 13.5337 13.5337 13.5633 13.5633 13.6607 13.6607 13.6740 13.6740 13.7078 13.7078 13.7505 13.7505 13.9377 13.9377 14.2920 14.2920 14.4406 14.4406 14.4577 14.4577 14.5173 14.5173 14.5419 14.5419 14.5655 14.5655 14.8322 14.8322 14.9130 14.9130 15.3282 15.3282 15.4842 15.4842 15.8197 15.8197 16.0877 16.0877 16.2465 16.2465 16.2815 16.2815 16.3086 16.3086 16.3613 16.3613 16.4074 16.4074 16.9554 16.9554 17.3004 17.3004 17.8150 17.8150 17.8304 17.8304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 13678 PWs) bands (ev): -76.8258 -76.8258 -76.8255 -76.8255 -76.8139 -76.8139 -76.8135 -76.8135 -76.8020 -76.8020 -76.8016 -76.8016 -42.5184 -42.5184 -42.5183 -42.5183 -42.4890 -42.4890 -42.4889 -42.4889 -42.4628 -42.4628 -42.4626 -42.4626 -40.8418 -40.8418 -40.8416 -40.8416 -40.7823 -40.7823 -40.7823 -40.7823 -40.7449 -40.7449 -40.7448 -40.7448 -40.7267 -40.7267 -40.7266 -40.7266 -40.7199 -40.7199 -40.7197 -40.7197 -40.6871 -40.6871 -40.6870 -40.6870 -34.2656 -34.2656 -34.2401 -34.2401 -34.2347 -34.2347 -34.2095 -34.2095 -13.3289 -13.3289 -13.2915 -13.2915 -13.2807 -13.2807 -13.2221 -13.2221 -12.8945 -12.8945 -12.8329 -12.8329 -12.8107 -12.8107 -12.7381 -12.7381 -12.7081 -12.7081 -12.6375 -12.6375 -12.6166 -12.6166 -12.5909 -12.5909 5.8835 5.8835 6.7907 6.7907 9.2692 9.2692 9.4794 9.4794 10.7624 10.7624 11.1637 11.1637 11.1934 11.1934 11.3717 11.3717 12.0515 12.0515 12.0690 12.0690 12.1757 12.1757 12.2362 12.2362 12.3997 12.3997 12.4523 12.4523 12.5398 12.5398 12.7103 12.7103 12.7528 12.7528 12.8797 12.8797 12.9305 12.9305 13.0315 13.0315 13.0802 13.0802 13.1316 13.1316 13.1871 13.1871 13.2050 13.2050 13.2467 13.2467 13.2787 13.2787 13.2894 13.2894 13.4174 13.4174 13.5028 13.5028 13.6283 13.6283 13.8964 13.8964 14.2023 14.2023 14.3848 14.3848 14.4249 14.4249 14.4616 14.4616 14.5071 14.5071 14.5408 14.5408 14.7737 14.7737 15.3508 15.3508 15.7127 15.7127 15.7368 15.7368 15.7823 15.7823 16.0712 16.0712 16.1387 16.1387 16.2651 16.2651 16.3156 16.3156 16.6753 16.6753 16.8136 16.8136 16.9914 16.9914 17.1431 17.1431 17.2508 17.2508 17.5717 17.5717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2084 ( 13660 PWs) bands (ev): -76.8258 -76.8258 -76.8257 -76.8257 -76.8137 -76.8137 -76.8134 -76.8134 -76.8017 -76.8017 -76.8010 -76.8010 -42.5184 -42.5184 -42.5182 -42.5182 -42.4890 -42.4890 -42.4889 -42.4889 -42.4627 -42.4627 -42.4627 -42.4627 -40.8417 -40.8417 -40.8415 -40.8415 -40.7823 -40.7823 -40.7822 -40.7822 -40.7448 -40.7448 -40.7448 -40.7448 -40.7266 -40.7266 -40.7266 -40.7266 -40.7198 -40.7198 -40.7197 -40.7197 -40.6871 -40.6871 -40.6871 -40.6871 -34.2617 -34.2617 -34.2515 -34.2515 -34.2234 -34.2234 -34.2133 -34.2133 -13.3233 -13.3233 -13.3086 -13.3086 -13.2579 -13.2579 -13.2326 -13.2326 -12.8869 -12.8869 -12.8620 -12.8620 -12.7817 -12.7817 -12.7491 -12.7491 -12.6926 -12.6926 -12.6570 -12.6570 -12.6063 -12.6063 -12.5945 -12.5945 6.0569 6.0569 6.4913 6.4913 9.5385 9.5385 9.9358 9.9358 10.1926 10.1926 10.7386 10.7386 11.3328 11.3328 11.7051 11.7051 11.7675 11.7675 11.9299 11.9299 12.1454 12.1454 12.2402 12.2402 12.4492 12.4492 12.5705 12.5705 12.7225 12.7225 12.7857 12.7857 12.8969 12.8969 12.9310 12.9310 12.9678 12.9678 13.0011 13.0011 13.0567 13.0567 13.0956 13.0956 13.1664 13.1664 13.1744 13.1744 13.2416 13.2416 13.3179 13.3179 13.3494 13.3494 13.3998 13.3998 13.4834 13.4834 13.5909 13.5909 13.8787 13.8787 14.1741 14.1741 14.4284 14.4284 14.4421 14.4421 14.5051 14.5051 14.5174 14.5174 14.5819 14.5819 14.9404 14.9404 15.0075 15.0075 15.3154 15.3154 15.5636 15.5636 15.9348 15.9348 16.1901 16.1901 16.1968 16.1968 16.3249 16.3249 16.4306 16.4306 16.4350 16.4350 16.4592 16.4592 16.8010 16.8010 17.5092 17.5092 17.5208 17.5208 17.6450 17.6450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13647 PWs) bands (ev): -76.8320 -76.8320 -76.8319 -76.8319 -76.8072 -76.8072 -76.8072 -76.8072 -76.8017 -76.8017 -76.8005 -76.8005 -42.5197 -42.5197 -42.5192 -42.5192 -42.5039 -42.5039 -42.5036 -42.5036 -42.4491 -42.4491 -42.4488 -42.4488 -40.8523 -40.8523 -40.8518 -40.8518 -40.8063 -40.8063 -40.8058 -40.8058 -40.7348 -40.7348 -40.7347 -40.7347 -40.7224 -40.7224 -40.7218 -40.7218 -40.6979 -40.6979 -40.6979 -40.6979 -40.6859 -40.6859 -40.6859 -40.6859 -34.2785 -34.2785 -34.2472 -34.2472 -34.2275 -34.2275 -34.1968 -34.1968 -13.3437 -13.3437 -13.3083 -13.3083 -13.2587 -13.2587 -13.1868 -13.1868 -12.8885 -12.8885 -12.8429 -12.8429 -12.8322 -12.8322 -12.7380 -12.7380 -12.6985 -12.6985 -12.6403 -12.6403 -12.6148 -12.6148 -12.5938 -12.5938 5.5663 5.5663 6.6385 6.6385 9.0756 9.0756 9.7763 9.7763 10.8446 10.8446 11.0315 11.0315 11.2290 11.2290 11.5235 11.5235 11.7371 11.7371 11.8738 11.8738 11.9305 11.9305 12.1168 12.1168 12.2005 12.2005 12.4335 12.4335 12.4911 12.4911 12.5809 12.5809 12.7659 12.7659 12.8101 12.8101 12.9130 12.9130 13.0061 13.0061 13.2158 13.2158 13.3289 13.3289 13.4215 13.4215 13.4290 13.4290 13.5393 13.5393 13.6399 13.6399 13.6990 13.6990 13.7245 13.7245 13.8319 13.8319 13.9040 13.9040 13.9624 13.9624 14.3362 14.3362 14.4165 14.4165 14.4688 14.4688 14.5083 14.5083 14.5324 14.5324 14.6260 14.6260 14.9298 14.9298 15.1169 15.1169 15.3448 15.3448 15.7803 15.7803 15.8452 15.8452 15.8536 15.8536 16.0204 16.0204 16.1956 16.1956 16.2108 16.2108 16.3890 16.3890 16.5429 16.5429 17.4356 17.4356 17.4490 17.4490 17.6338 17.6338 17.9385 17.9385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2084 ( 13661 PWs) bands (ev): -76.8321 -76.8321 -76.8320 -76.8320 -76.8073 -76.8073 -76.8071 -76.8071 -76.8014 -76.8014 -76.8011 -76.8011 -42.5197 -42.5197 -42.5193 -42.5193 -42.5039 -42.5039 -42.5036 -42.5036 -42.4490 -42.4490 -42.4489 -42.4489 -40.8523 -40.8523 -40.8518 -40.8518 -40.8063 -40.8063 -40.8058 -40.8058 -40.7348 -40.7348 -40.7347 -40.7347 -40.7223 -40.7223 -40.7220 -40.7220 -40.6980 -40.6980 -40.6979 -40.6979 -40.6859 -40.6859 -40.6859 -40.6859 -34.2732 -34.2732 -34.2595 -34.2595 -34.2154 -34.2154 -34.2019 -34.2019 -13.3377 -13.3377 -13.3217 -13.3217 -13.2366 -13.2366 -13.2019 -13.2019 -12.8898 -12.8898 -12.8511 -12.8511 -12.8113 -12.8113 -12.7596 -12.7596 -12.6807 -12.6807 -12.6434 -12.6434 -12.6194 -12.6194 -12.5937 -12.5937 5.7673 5.7673 6.2756 6.2756 9.5596 9.5596 9.8923 9.8923 10.6929 10.6929 10.7564 10.7564 11.0045 11.0045 11.4178 11.4178 11.7696 11.7696 11.8091 11.8091 12.0426 12.0426 12.0485 12.0485 12.3812 12.3812 12.4238 12.4238 12.5204 12.5204 12.7055 12.7055 12.8096 12.8096 12.8508 12.8508 12.9780 12.9780 13.0584 13.0584 13.1209 13.1209 13.1801 13.1801 13.4720 13.4720 13.4930 13.4930 13.6080 13.6080 13.6506 13.6506 13.7635 13.7635 13.7878 13.7878 13.8298 13.8298 13.8622 13.8622 14.0763 14.0763 14.3505 14.3505 14.3896 14.3896 14.4341 14.4341 14.4576 14.4576 14.6002 14.6002 14.6349 14.6349 14.8276 14.8276 15.0344 15.0344 15.2569 15.2569 15.4409 15.4409 15.5138 15.5138 16.0547 16.0547 16.2173 16.2173 16.2616 16.2616 16.2977 16.2977 16.3384 16.3384 16.4251 16.4251 17.0628 17.0628 17.1674 17.1674 17.9004 17.9004 17.9515 17.9515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9967 0.9967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 13663 PWs) bands (ev): -76.8258 -76.8258 -76.8254 -76.8254 -76.8139 -76.8139 -76.8136 -76.8136 -76.8015 -76.8015 -76.8012 -76.8012 -42.5182 -42.5182 -42.5177 -42.5177 -42.4898 -42.4898 -42.4894 -42.4894 -42.4625 -42.4625 -42.4622 -42.4622 -40.8406 -40.8406 -40.8396 -40.8396 -40.7888 -40.7888 -40.7873 -40.7873 -40.7421 -40.7421 -40.7414 -40.7414 -40.7277 -40.7277 -40.7275 -40.7275 -40.7126 -40.7126 -40.7122 -40.7122 -40.6923 -40.6923 -40.6922 -40.6922 -34.2656 -34.2656 -34.2401 -34.2401 -34.2347 -34.2347 -34.2095 -34.2095 -13.3289 -13.3289 -13.2974 -13.2974 -13.2756 -13.2756 -13.2208 -13.2208 -12.9014 -12.9014 -12.8236 -12.8236 -12.8096 -12.8096 -12.7410 -12.7410 -12.7063 -12.7063 -12.6407 -12.6407 -12.6223 -12.6222 -12.5847 -12.5847 5.8696 5.8696 6.7846 6.7846 9.4218 9.4218 9.5317 9.5317 10.6726 10.6726 10.8941 10.8941 11.3429 11.3429 11.4752 11.4752 11.7038 11.7038 11.9584 11.9584 12.1778 12.1778 12.3442 12.3442 12.3693 12.3693 12.4685 12.4685 12.6227 12.6227 12.6660 12.6660 12.7601 12.7601 12.8483 12.8483 12.9366 12.9366 12.9977 12.9977 13.0639 13.0639 13.1182 13.1182 13.1678 13.1678 13.1872 13.1872 13.3144 13.3144 13.4172 13.4172 13.4248 13.4248 13.5504 13.5504 13.5773 13.5773 13.7292 13.7292 13.8939 13.8939 14.1718 14.1718 14.2144 14.2144 14.3551 14.3551 14.4176 14.4176 14.5102 14.5102 14.7074 14.7074 14.7846 14.7846 15.1238 15.1238 15.8087 15.8087 15.8397 15.8397 15.8946 15.8946 15.9147 15.9147 16.0952 16.0952 16.1710 16.1710 16.3883 16.3883 16.5800 16.5800 16.8260 16.8260 16.9007 16.9007 17.1009 17.1009 17.2407 17.2407 17.8151 17.8151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5974 0.5974 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2084 ( 13650 PWs) bands (ev): -76.8257 -76.8257 -76.8255 -76.8255 -76.8136 -76.8136 -76.8133 -76.8133 -76.8015 -76.8015 -76.8013 -76.8013 -42.5182 -42.5182 -42.5177 -42.5177 -42.4897 -42.4897 -42.4894 -42.4894 -42.4624 -42.4624 -42.4623 -42.4623 -40.8406 -40.8406 -40.8396 -40.8396 -40.7887 -40.7887 -40.7872 -40.7872 -40.7421 -40.7421 -40.7415 -40.7415 -40.7276 -40.7276 -40.7275 -40.7275 -40.7125 -40.7125 -40.7122 -40.7122 -40.6923 -40.6923 -40.6922 -40.6922 -34.2617 -34.2617 -34.2515 -34.2515 -34.2234 -34.2234 -34.2133 -34.2133 -13.3245 -13.3245 -13.3087 -13.3087 -13.2591 -13.2591 -13.2294 -13.2294 -12.9019 -12.9019 -12.8382 -12.8382 -12.7959 -12.7959 -12.7389 -12.7389 -12.6994 -12.6994 -12.6482 -12.6482 -12.6249 -12.6249 -12.5831 -12.5831 6.0446 6.0446 6.4828 6.4828 9.7195 9.7195 9.8995 9.8995 10.4132 10.4132 10.7645 10.7645 10.9873 10.9873 11.3500 11.3500 11.8239 11.8239 11.9701 11.9701 12.1431 12.1431 12.2380 12.2380 12.4412 12.4412 12.5399 12.5399 12.5533 12.5533 12.7199 12.7199 12.8964 12.8964 12.9489 12.9489 12.9797 12.9797 13.0064 13.0064 13.1030 13.1030 13.1420 13.1420 13.1690 13.1690 13.2091 13.2091 13.2754 13.2754 13.3475 13.3475 13.4677 13.4677 13.5586 13.5586 13.5914 13.5914 13.6436 13.6436 13.9876 13.9876 14.1908 14.1908 14.2678 14.2678 14.3189 14.3189 14.4461 14.4461 14.5270 14.5270 14.6743 14.6743 14.9935 14.9935 15.0915 15.0915 15.2800 15.2800 15.6569 15.6569 15.8108 15.8108 16.0919 16.0919 16.1798 16.1798 16.2304 16.2304 16.3526 16.3526 16.4660 16.4660 16.5478 16.5478 17.0276 17.0276 17.2184 17.2184 17.4745 17.4745 17.7688 17.7688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9443 0.9443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13683 PWs) bands (ev): -76.8202 -76.8202 -76.8199 -76.8199 -76.8194 -76.8194 -76.8194 -76.8194 -76.8018 -76.8018 -76.8018 -76.8018 -42.5177 -42.5177 -42.5170 -42.5170 -42.4778 -42.4778 -42.4764 -42.4764 -42.4752 -42.4752 -42.4745 -42.4745 -40.8353 -40.8353 -40.8335 -40.8335 -40.7834 -40.7834 -40.7801 -40.7801 -40.7527 -40.7527 -40.7510 -40.7510 -40.7223 -40.7223 -40.7218 -40.7218 -40.7117 -40.7117 -40.7106 -40.7106 -40.7024 -40.7024 -40.7021 -40.7021 -34.2528 -34.2528 -34.2528 -34.2528 -34.2221 -34.2221 -34.2221 -34.2221 -13.3190 -13.3190 -13.3036 -13.3036 -13.2733 -13.2733 -13.2343 -13.2343 -12.9097 -12.9097 -12.8095 -12.8095 -12.8028 -12.8028 -12.7399 -12.7399 -12.7136 -12.7136 -12.6418 -12.6418 -12.6282 -12.6282 -12.5784 -12.5784 5.9684 5.9684 6.8285 6.8285 9.6194 9.6194 9.9318 9.9318 9.9356 9.9356 11.2026 11.2026 11.2086 11.2086 11.3901 11.3901 11.7111 11.7111 11.7162 11.7162 12.2858 12.2858 12.4737 12.4737 12.4978 12.4978 12.5513 12.5513 12.6061 12.6061 12.6163 12.6163 12.7434 12.7434 12.7609 12.7609 12.7875 12.7875 13.0247 13.0247 13.0356 13.0356 13.1682 13.1682 13.2038 13.2038 13.2414 13.2414 13.2627 13.2627 13.2870 13.2870 13.2930 13.2930 13.5404 13.5404 13.7289 13.7289 13.9286 13.9286 13.9587 13.9587 14.0133 14.0133 14.0657 14.0657 14.1465 14.1465 14.1770 14.1770 14.6154 14.6154 14.6355 14.6355 14.9504 14.9504 14.9583 14.9583 15.9636 15.9636 15.9657 15.9657 15.9673 15.9673 16.1579 16.1579 16.2135 16.2135 16.2262 16.2262 16.2457 16.2457 16.2499 16.2499 16.6303 16.6303 16.9278 16.9278 17.0003 17.0003 17.2861 17.2861 17.3017 17.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2084 ( 13638 PWs) bands (ev): -76.8200 -76.8200 -76.8197 -76.8197 -76.8192 -76.8192 -76.8192 -76.8192 -76.8012 -76.8012 -76.8012 -76.8012 -42.5175 -42.5175 -42.5168 -42.5168 -42.4777 -42.4777 -42.4763 -42.4763 -42.4752 -42.4752 -42.4744 -42.4744 -40.8351 -40.8351 -40.8334 -40.8334 -40.7833 -40.7833 -40.7800 -40.7800 -40.7527 -40.7527 -40.7509 -40.7509 -40.7223 -40.7223 -40.7217 -40.7217 -40.7116 -40.7116 -40.7106 -40.7106 -40.7024 -40.7024 -40.7020 -40.7020 -34.2526 -34.2526 -34.2526 -34.2526 -34.2222 -34.2222 -34.2222 -34.2222 -13.3196 -13.3196 -13.3009 -13.3009 -13.2713 -13.2713 -13.2371 -13.2371 -12.9120 -12.9120 -12.8173 -12.8173 -12.8016 -12.8016 -12.7233 -12.7233 -12.7123 -12.7123 -12.6430 -12.6430 -12.6401 -12.6401 -12.5757 -12.5757 6.1340 6.1340 6.5471 6.5471 10.1032 10.1032 10.1337 10.1337 10.1376 10.1376 10.7882 10.7882 10.7911 10.7911 10.9571 10.9571 11.8373 11.8373 11.8391 11.8391 12.3214 12.3214 12.3447 12.3447 12.4807 12.4807 12.5364 12.5364 12.6867 12.6867 12.7145 12.7145 12.7149 12.7149 12.7631 12.7631 12.7987 12.7987 12.8995 12.8995 13.1909 13.1909 13.1957 13.1957 13.2238 13.2238 13.2386 13.2386 13.3008 13.3008 13.4138 13.4138 13.4553 13.4553 13.4570 13.4570 13.7519 13.7519 13.8052 13.8052 13.8353 13.8353 13.9991 13.9991 14.1624 14.1624 14.1810 14.1810 14.3820 14.3820 14.6591 14.6591 14.6594 14.6594 15.1133 15.1133 15.1166 15.1166 15.2272 15.2272 15.8212 15.8212 15.8234 15.8234 16.1368 16.1368 16.1436 16.1436 16.1505 16.1505 16.3964 16.3964 16.4758 16.4758 16.4883 16.4883 17.0863 17.0863 17.0982 17.0982 17.3287 17.3287 17.7549 17.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9810 0.9810 0.9806 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.7128 ev ! total energy = -2101.09681326 Ry Harris-Foulkes estimate = -2101.09681326 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1204.59606011 Ry hartree contribution = 676.35130385 Ry xc contribution = -256.64265658 Ry ewald contribution = -1316.20897051 Ry smearing contrib. (-TS) = -0.00042990 Ry convergence has been achieved in 16 iterations Writing output data file Sc2Co3Si.save init_run : 6.07s CPU 6.64s WALL ( 1 calls) electrons : 280.20s CPU 285.44s WALL ( 1 calls) Called by init_run: wfcinit : 5.50s CPU 5.83s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 247.06s CPU 249.42s WALL ( 16 calls) sum_band : 29.74s CPU 31.11s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.11s WALL ( 17 calls) newd : 3.16s CPU 4.47s WALL ( 17 calls) mix_rho : 0.14s CPU 0.15s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.73s WALL ( 462 calls) cegterg : 233.68s CPU 235.51s WALL ( 224 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.81s WALL ( 224 calls) addusdens : 1.28s CPU 2.50s WALL ( 16 calls) Called by *egterg: h_psi : 129.13s CPU 130.22s WALL ( 1061 calls) s_psi : 14.00s CPU 13.98s WALL ( 1061 calls) g_psi : 0.36s CPU 0.33s WALL ( 823 calls) cdiaghg : 58.43s CPU 59.26s WALL ( 1047 calls) cegterg:over : 12.74s CPU 12.71s WALL ( 823 calls) cegterg:upda : 11.59s CPU 11.54s WALL ( 823 calls) cegterg:last : 4.23s CPU 4.22s WALL ( 224 calls) cdiaghg:chol : 3.78s CPU 3.93s WALL ( 1047 calls) cdiaghg:inve : 3.00s CPU 3.02s WALL ( 1047 calls) cdiaghg:para : 5.44s CPU 5.63s WALL ( 2094 calls) Called by h_psi: h_psi:vloc : 98.18s CPU 99.15s WALL ( 1061 calls) h_psi:vnl : 30.21s CPU 30.24s WALL ( 1061 calls) add_vuspsi : 16.09s CPU 16.02s WALL ( 1061 calls) General routines calbec : 19.58s CPU 19.67s WALL ( 1285 calls) fft : 0.27s CPU 0.26s WALL ( 511 calls) ffts : 0.06s CPU 0.05s WALL ( 132 calls) fftw : 110.58s CPU 111.65s WALL ( 503124 calls) interpolate : 0.12s CPU 0.12s WALL ( 132 calls) Parallel routines fft_scatter : 32.49s CPU 33.44s WALL ( 503767 calls) PWSCF : 4m53.14s CPU 5m 1.75s WALL This run was terminated on: 17:12: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=