Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15: 2:57 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 99 99 27 3215 3215 463 Max 100 100 28 3220 3220 466 Sum 7171 7171 1969 231679 231679 33385 bravais-lattice index = 14 lattice parameter (alat) = 18.0431 a.u. unit-cell volume = 2395.9340 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 138.00 number of Kohn-Sham states= 166 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 18.043104 celldm(2)= 1.000000 celldm(3)= 0.470989 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 0.470989 ) 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 2.123193 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Se 6.00 78.96000 Se( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 ) ( -0.2354943 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2354943 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2354943 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2354943 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( 0.2354943 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.2354943 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3538655), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7077311), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0615966), wk = 0.0185185 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3849002 0.3538655), wk = 0.2222222 k( 7) = ( 0.0000000 0.3849002 0.7077311), wk = 0.2222222 k( 8) = ( 0.0000000 0.3849002 -1.0615966), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.5773503 0.3538655), wk = 0.0740741 k( 11) = ( 0.3333333 0.5773503 0.7077311), wk = 0.0740741 k( 12) = ( 0.3333333 0.5773503 -1.0615966), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.2222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 Dense grid: 231679 G-vectors FFT dimensions: ( 108, 108, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.08 Mb ( 820, 166) NL pseudopotentials 2.58 Mb ( 410, 412) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 3217) G-vector shells 0.01 Mb ( 1547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.31 Mb ( 820, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 2.09 Mb ( 412, 2, 166) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 137.91779, renormalised to 138.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 153.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 25.7 secs total energy = -1038.91541707 Ry Harris-Foulkes estimate = -1042.15354118 Ry estimated scf accuracy < 3.83485870 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 6.0 total cpu time spent up to now is 55.1 secs total energy = -1025.12746582 Ry Harris-Foulkes estimate = -1053.58030035 Ry estimated scf accuracy < 181.25801341 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 5.3 total cpu time spent up to now is 85.0 secs total energy = -1041.57996474 Ry Harris-Foulkes estimate = -1041.72104485 Ry estimated scf accuracy < 0.63792279 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 100.1 secs total energy = -1041.59212446 Ry Harris-Foulkes estimate = -1041.62518966 Ry estimated scf accuracy < 0.24903152 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 1.2 total cpu time spent up to now is 114.1 secs total energy = -1041.58239939 Ry Harris-Foulkes estimate = -1041.59979909 Ry estimated scf accuracy < 0.10268404 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-05, avg # of iterations = 3.2 total cpu time spent up to now is 130.3 secs total energy = -1041.58794495 Ry Harris-Foulkes estimate = -1041.59032543 Ry estimated scf accuracy < 0.00714893 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-06, avg # of iterations = 6.8 total cpu time spent up to now is 155.5 secs total energy = -1041.58984995 Ry Harris-Foulkes estimate = -1041.58986828 Ry estimated scf accuracy < 0.00014430 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 3.6 total cpu time spent up to now is 175.2 secs total energy = -1041.58988685 Ry Harris-Foulkes estimate = -1041.58989367 Ry estimated scf accuracy < 0.00003084 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 191.0 secs total energy = -1041.58988671 Ry Harris-Foulkes estimate = -1041.58989053 Ry estimated scf accuracy < 0.00000890 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-09, avg # of iterations = 2.2 total cpu time spent up to now is 208.0 secs total energy = -1041.58988843 Ry Harris-Foulkes estimate = -1041.58988844 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 4.3 total cpu time spent up to now is 230.4 secs total energy = -1041.58988853 Ry Harris-Foulkes estimate = -1041.58988855 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 2.1 total cpu time spent up to now is 247.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29005 PWs) bands (ev): -51.4156 -51.4156 -51.2456 -51.2456 -51.2456 -51.2456 -51.1825 -51.1825 -51.1300 -51.1300 -51.1300 -51.1300 -27.2292 -27.2292 -27.2266 -27.2266 -27.2208 -27.2208 -27.0822 -27.0822 -27.0500 -27.0500 -26.7041 -26.7041 -25.0248 -25.0248 -24.8514 -24.8514 -24.8198 -24.8198 -24.7586 -24.7586 -24.7326 -24.7326 -24.6780 -24.6780 -24.5487 -24.5487 -24.4957 -24.4957 -24.2197 -24.2197 -24.1895 -24.1895 -24.1868 -24.1868 -24.0420 -24.0420 -10.7739 -10.7739 -10.7584 -10.7584 -3.6077 -3.6077 -3.5615 -3.5615 -3.5375 -3.5375 -3.5081 -3.5081 -3.4966 -3.4966 -2.9704 -2.9704 0.4392 0.4392 0.5519 0.5519 1.5044 1.5044 1.6275 1.6275 1.9472 1.9472 1.9577 1.9577 4.1934 4.1934 5.0088 5.0088 5.0904 5.0904 5.3995 5.3995 5.4442 5.4442 5.7200 5.7200 5.7450 5.7450 5.9086 5.9086 6.0387 6.0387 6.0552 6.0552 6.2042 6.2042 6.2517 6.2517 6.2604 6.2604 6.3005 6.3005 6.3012 6.3012 7.2088 7.2088 7.4479 7.4479 7.6528 7.6528 7.6934 7.6934 7.7258 7.7258 7.7887 7.7887 8.1869 8.1869 8.2825 8.2825 8.3198 8.3198 8.5758 8.5758 8.7175 8.7175 8.8174 8.8174 8.8970 8.8970 8.9432 8.9432 8.9553 8.9553 9.0602 9.0602 10.2316 10.2316 10.2441 10.2441 11.0857 11.0857 11.1264 11.1264 11.1901 11.1901 11.2333 11.2333 11.8324 11.8324 11.8743 11.8743 11.9819 11.9819 12.0066 12.0066 12.0157 12.0157 12.0857 12.0857 12.2150 12.2150 12.2249 12.2251 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 0.1630 0.1630 0.0717 0.0717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3539 ( 28932 PWs) bands (ev): -51.4002 -51.4002 -51.2379 -51.2379 -51.2378 -51.2378 -51.1984 -51.1984 -51.1378 -51.1378 -51.1378 -51.1378 -27.2271 -27.2271 -27.2217 -27.2217 -27.1839 -27.1839 -27.0942 -27.0942 -27.0712 -27.0712 -26.7380 -26.7380 -25.0091 -25.0091 -24.8636 -24.8636 -24.8439 -24.8439 -24.7859 -24.7859 -24.6820 -24.6820 -24.6392 -24.6392 -24.5090 -24.5090 -24.4968 -24.4968 -24.2443 -24.2443 -24.1934 -24.1934 -24.1613 -24.1613 -24.0930 -24.0930 -10.7642 -10.7642 -10.7507 -10.7507 -3.5407 -3.5407 -3.5318 -3.5318 -3.5179 -3.5179 -3.4818 -3.4818 -3.4748 -3.4748 -2.9975 -2.9975 0.4330 0.4330 0.5246 0.5246 1.5251 1.5251 1.6317 1.6317 1.8485 1.8485 1.8537 1.8537 4.3900 4.3900 4.9607 4.9607 5.3301 5.3301 5.3381 5.3381 5.4228 5.4228 5.5133 5.5133 5.5375 5.5375 5.6313 5.6313 6.0127 6.0127 6.0785 6.0785 6.1112 6.1112 6.2439 6.2439 6.3397 6.3397 6.5100 6.5100 6.5354 6.5354 6.7804 6.7804 7.3170 7.3170 7.5181 7.5181 7.6815 7.6815 7.6847 7.6847 8.0830 8.0830 8.0924 8.0924 8.2353 8.2353 8.4301 8.4301 8.4963 8.4963 8.5131 8.5131 8.5636 8.5636 8.6149 8.6149 8.8746 8.8746 8.9257 8.9257 9.0303 9.0303 10.4543 10.4543 10.4578 10.4578 10.7912 10.7912 10.9029 10.9029 11.2037 11.2037 11.2821 11.2821 11.6100 11.6100 11.7393 11.7393 11.9005 11.9005 12.0490 12.0490 12.1134 12.1134 12.1407 12.1407 12.2129 12.2129 12.3177 12.3177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7077 ( 28950 PWs) bands (ev): -51.3582 -51.3582 -51.2416 -51.2416 -51.2167 -51.2167 -51.2167 -51.2167 -51.1590 -51.1590 -51.1589 -51.1589 -27.2133 -27.2133 -27.2012 -27.2012 -27.1260 -27.1260 -27.1224 -27.1224 -27.0881 -27.0881 -26.8311 -26.8311 -24.9837 -24.9837 -24.9257 -24.9257 -24.8468 -24.8468 -24.7068 -24.7068 -24.6930 -24.6930 -24.5531 -24.5531 -24.5368 -24.5368 -24.3860 -24.3860 -24.2423 -24.2423 -24.2364 -24.2364 -24.2030 -24.2030 -24.1565 -24.1565 -10.7438 -10.7438 -10.7360 -10.7360 -3.4793 -3.4793 -3.4758 -3.4758 -3.4316 -3.4316 -3.4264 -3.4264 -3.3739 -3.3739 -3.0744 -3.0744 0.4131 0.4131 0.4577 0.4577 1.5721 1.5721 1.6342 1.6342 1.6741 1.6741 1.6768 1.6768 4.8820 4.8820 4.9491 4.9491 4.9570 4.9570 5.0687 5.0687 5.1549 5.1549 5.3264 5.3264 5.3484 5.3484 5.8990 5.8990 6.0540 6.0540 6.1027 6.1027 6.2807 6.2807 6.3795 6.3795 6.5212 6.5212 6.6287 6.6287 6.7062 6.7062 6.7636 6.7636 7.1859 7.1859 7.3884 7.3884 7.4327 7.4327 7.6168 7.6168 7.9024 7.9024 7.9573 7.9573 8.0769 8.0769 8.0990 8.0990 8.1204 8.1204 8.1689 8.1689 8.1735 8.1735 8.2142 8.2142 8.6059 8.6059 8.6905 8.6905 9.0888 9.0888 10.8800 10.8800 10.9309 10.9309 11.0687 11.0687 11.1206 11.1206 11.1584 11.1584 11.2727 11.2727 11.5024 11.5024 11.5080 11.5080 11.6126 11.6126 11.8379 11.8379 11.9485 11.9485 12.0132 12.0132 12.1066 12.1066 12.4062 12.4062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0616 ( 28968 PWs) bands (ev): -51.3002 -51.3002 -51.3002 -51.3002 -51.1879 -51.1879 -51.1879 -51.1879 -51.1879 -51.1879 -51.1879 -51.1879 -27.1771 -27.1771 -27.1771 -27.1771 -27.1664 -27.1664 -27.1664 -27.1664 -26.9591 -26.9591 -26.9591 -26.9591 -24.9683 -24.9683 -24.9683 -24.9683 -24.7669 -24.7669 -24.7669 -24.7669 -24.6224 -24.6224 -24.6224 -24.6224 -24.3938 -24.3938 -24.3938 -24.3938 -24.2787 -24.2787 -24.2787 -24.2787 -24.1922 -24.1922 -24.1922 -24.1922 -10.7310 -10.7310 -10.7310 -10.7310 -3.4526 -3.4526 -3.4526 -3.4526 -3.4036 -3.4036 -3.4036 -3.4036 -3.2015 -3.2015 -3.2015 -3.2015 0.4081 0.4081 0.4081 0.4081 1.6003 1.6003 1.6003 1.6003 1.6154 1.6154 1.6154 1.6154 4.9416 4.9416 4.9416 4.9416 4.9752 4.9752 4.9752 4.9752 5.0533 5.0533 5.0533 5.0533 5.4412 5.4412 5.4412 5.4412 6.4381 6.4381 6.4381 6.4381 6.5092 6.5092 6.5092 6.5092 6.7893 6.7893 6.7893 6.7893 7.0540 7.0540 7.0540 7.0540 7.1489 7.1489 7.1489 7.1489 7.2373 7.2373 7.2373 7.2373 7.6810 7.6810 7.6810 7.6810 7.7036 7.7036 7.7036 7.7036 7.7399 7.7399 7.7399 7.7399 8.3004 8.3004 8.3004 8.3004 8.3570 8.3570 8.3570 8.3570 10.1949 10.1949 10.1949 10.1949 10.9691 10.9691 10.9691 10.9691 11.3183 11.3183 11.3183 11.3183 11.3257 11.3257 11.3257 11.3257 11.8161 11.8161 11.8161 11.8161 11.8583 11.8583 11.8583 11.8583 11.8802 11.8802 11.8802 11.8802 12.6337 12.6340 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 0.7431 0.7431 0.7431 0.7431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28902 PWs) bands (ev): -51.4156 -51.4156 -51.2456 -51.2456 -51.2456 -51.2456 -51.1825 -51.1825 -51.1300 -51.1300 -51.1300 -51.1300 -27.2291 -27.2291 -27.2266 -27.2266 -27.2208 -27.2208 -27.0822 -27.0822 -27.0500 -27.0500 -26.7041 -26.7041 -25.0248 -25.0248 -24.8513 -24.8513 -24.8198 -24.8198 -24.7586 -24.7586 -24.7326 -24.7326 -24.6780 -24.6780 -24.5487 -24.5487 -24.4957 -24.4957 -24.2197 -24.2197 -24.1895 -24.1895 -24.1868 -24.1868 -24.0420 -24.0420 -10.7704 -10.7704 -10.7615 -10.7615 -3.8154 -3.8154 -3.6607 -3.6607 -3.5302 -3.5302 -3.3924 -3.3924 -3.2549 -3.2549 -2.9811 -2.9811 0.4286 0.4286 0.4999 0.4999 1.4817 1.4817 1.5656 1.5656 1.9431 1.9431 1.9475 1.9475 4.5664 4.5664 4.9484 4.9484 4.9957 4.9957 5.1623 5.1623 5.3543 5.3543 5.4793 5.4793 5.5709 5.5709 6.0488 6.0488 6.1751 6.1751 6.2301 6.2301 6.2543 6.2543 6.3375 6.3375 6.3985 6.3985 6.4262 6.4262 6.7401 6.7401 7.0771 7.0771 7.3256 7.3256 7.4171 7.4171 7.5267 7.5267 7.6478 7.6478 7.8417 7.8417 8.2924 8.2924 8.3728 8.3728 8.4101 8.4101 8.5401 8.5401 8.6926 8.6926 8.7811 8.7811 8.8169 8.8169 8.8977 8.8977 8.9572 8.9572 9.1075 9.1075 10.2076 10.2076 10.2791 10.2791 10.9093 10.9093 10.9688 10.9688 11.1156 11.1156 11.1438 11.1438 11.7248 11.7248 11.7721 11.7721 11.7999 11.7999 11.9554 11.9554 12.0133 12.0133 12.1305 12.1305 12.1476 12.1476 12.2267 12.2267 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 0.5313 0.5313 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3539 ( 28945 PWs) bands (ev): -51.4002 -51.4002 -51.2379 -51.2379 -51.2378 -51.2378 -51.1984 -51.1984 -51.1378 -51.1378 -51.1378 -51.1378 -27.2271 -27.2271 -27.2217 -27.2217 -27.1839 -27.1839 -27.0942 -27.0942 -27.0712 -27.0712 -26.7380 -26.7380 -25.0091 -25.0091 -24.8636 -24.8636 -24.8439 -24.8439 -24.7859 -24.7859 -24.6820 -24.6820 -24.6392 -24.6392 -24.5090 -24.5090 -24.4968 -24.4968 -24.2443 -24.2443 -24.1934 -24.1934 -24.1613 -24.1613 -24.0930 -24.0930 -10.7611 -10.7611 -10.7534 -10.7534 -3.7577 -3.7577 -3.6220 -3.6220 -3.5036 -3.5036 -3.3883 -3.3883 -3.2371 -3.2371 -2.9920 -2.9920 0.4249 0.4249 0.4821 0.4821 1.5050 1.5050 1.5755 1.5755 1.8429 1.8429 1.8530 1.8530 4.6844 4.6844 4.8613 4.8613 5.1574 5.1574 5.2382 5.2382 5.2790 5.2790 5.5014 5.5014 5.6158 5.6158 5.6945 5.6945 5.9563 5.9563 6.0759 6.0759 6.1638 6.1638 6.3539 6.3539 6.4768 6.4768 6.5633 6.5633 6.7240 6.7240 6.8798 6.8798 7.2889 7.2889 7.4200 7.4200 7.5489 7.5489 7.5924 7.5924 8.1060 8.1060 8.1919 8.1919 8.2235 8.2235 8.4118 8.4118 8.4873 8.4873 8.5477 8.5477 8.6070 8.6070 8.7145 8.7145 8.7908 8.7908 8.8339 8.8339 8.9692 8.9692 10.4520 10.4520 10.5079 10.5079 10.7084 10.7084 10.8088 10.8088 11.1129 11.1129 11.1657 11.1657 11.4879 11.4879 11.7329 11.7329 11.8806 11.8806 11.9280 11.9280 11.9886 11.9886 12.0954 12.0954 12.2088 12.2088 12.4693 12.4693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7077 ( 28956 PWs) bands (ev): -51.3582 -51.3582 -51.2416 -51.2416 -51.2167 -51.2167 -51.2167 -51.2167 -51.1590 -51.1590 -51.1590 -51.1590 -27.2133 -27.2133 -27.2012 -27.2012 -27.1260 -27.1260 -27.1224 -27.1224 -27.0881 -27.0881 -26.8311 -26.8311 -24.9837 -24.9837 -24.9257 -24.9257 -24.8468 -24.8468 -24.7068 -24.7068 -24.6930 -24.6930 -24.5531 -24.5531 -24.5368 -24.5368 -24.3860 -24.3860 -24.2423 -24.2423 -24.2364 -24.2364 -24.2030 -24.2030 -24.1565 -24.1565 -10.7420 -10.7420 -10.7375 -10.7375 -3.6292 -3.6292 -3.5367 -3.5367 -3.4640 -3.4640 -3.3902 -3.3902 -3.1784 -3.1784 -3.0269 -3.0269 0.4064 0.4064 0.4338 0.4338 1.5408 1.5408 1.5894 1.5894 1.6758 1.6758 1.7062 1.7062 4.8225 4.8225 4.8898 4.8898 4.9279 4.9279 5.0853 5.0853 5.2965 5.2965 5.3577 5.3577 5.5130 5.5130 5.6928 5.6928 5.8682 5.8682 6.0786 6.0786 6.1948 6.1948 6.2861 6.2861 6.5190 6.5190 6.6575 6.6575 6.8034 6.8034 7.0505 7.0505 7.3458 7.3458 7.5654 7.5654 7.6169 7.6169 7.6668 7.6668 7.7340 7.7340 7.8336 7.8336 7.9713 7.9713 8.0352 8.0352 8.0857 8.0857 8.1786 8.1786 8.2073 8.2073 8.3062 8.3062 8.5443 8.5443 8.6809 8.6809 9.1906 9.1906 10.8164 10.8164 10.9226 10.9226 11.0773 11.0773 11.1150 11.1150 11.2111 11.2111 11.3119 11.3119 11.3990 11.3990 11.4834 11.4834 11.6252 11.6252 11.7488 11.7488 11.8105 11.8105 11.9030 11.9030 11.9866 11.9866 12.3069 12.3069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-1.0616 ( 28952 PWs) bands (ev): -51.3002 -51.3002 -51.3002 -51.3002 -51.1879 -51.1879 -51.1879 -51.1879 -51.1879 -51.1879 -51.1879 -51.1879 -27.1771 -27.1771 -27.1771 -27.1771 -27.1664 -27.1664 -27.1664 -27.1664 -26.9591 -26.9591 -26.9591 -26.9591 -24.9683 -24.9683 -24.9683 -24.9683 -24.7669 -24.7669 -24.7669 -24.7669 -24.6224 -24.6224 -24.6224 -24.6224 -24.3938 -24.3938 -24.3938 -24.3938 -24.2787 -24.2787 -24.2787 -24.2787 -24.1922 -24.1922 -24.1922 -24.1922 -10.7309 -10.7309 -10.7309 -10.7309 -3.5234 -3.5233 -3.5231 -3.5231 -3.4256 -3.4256 -3.4252 -3.4252 -3.0933 -3.0933 -3.0932 -3.0932 0.3964 0.3964 0.3968 0.3968 1.5502 1.5502 1.5565 1.5565 1.6474 1.6474 1.6534 1.6534 4.8454 4.8454 4.8564 4.8564 4.9714 4.9714 4.9768 4.9768 5.1151 5.1151 5.1180 5.1180 5.4809 5.4809 5.5028 5.5028 6.1389 6.1389 6.1488 6.1488 6.3769 6.3769 6.3839 6.3839 6.7994 6.7994 6.8022 6.8022 7.2202 7.2202 7.2351 7.2351 7.3696 7.3696 7.3753 7.3753 7.4774 7.4774 7.5084 7.5084 7.6305 7.6305 7.6319 7.6319 7.7254 7.7254 7.7358 7.7358 7.7840 7.7840 7.7870 7.7870 8.1912 8.1912 8.1944 8.1944 8.3117 8.3117 8.3140 8.3140 10.2303 10.2303 10.2306 10.2306 11.1322 11.1322 11.1324 11.1324 11.2831 11.2831 11.2879 11.2879 11.3230 11.3230 11.3259 11.3259 11.5460 11.5460 11.5474 11.5474 11.6386 11.6386 11.6426 11.6426 11.8706 11.8706 11.8715 11.8715 12.6754 12.6755 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 0.1765 0.1765 0.1730 0.1730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28890 PWs) bands (ev): -51.4156 -51.4156 -51.2456 -51.2456 -51.2456 -51.2456 -51.1825 -51.1825 -51.1300 -51.1300 -51.1300 -51.1300 -27.2291 -27.2291 -27.2266 -27.2266 -27.2208 -27.2208 -27.0822 -27.0822 -27.0500 -27.0500 -26.7041 -26.7041 -25.0248 -25.0248 -24.8513 -24.8513 -24.8198 -24.8198 -24.7586 -24.7586 -24.7326 -24.7326 -24.6780 -24.6780 -24.5487 -24.5487 -24.4957 -24.4957 -24.2197 -24.2197 -24.1895 -24.1895 -24.1868 -24.1868 -24.0420 -24.0420 -10.7659 -10.7659 -10.7659 -10.7659 -3.8826 -3.8826 -3.6104 -3.6104 -3.5788 -3.5788 -3.4102 -3.4102 -3.0719 -3.0719 -3.0571 -3.0571 0.4120 0.4120 0.4889 0.4889 1.4500 1.4500 1.5591 1.5591 1.9273 1.9273 1.9490 1.9490 4.9225 4.9225 4.9763 4.9763 4.9871 4.9871 5.0114 5.0114 5.0448 5.0448 5.4672 5.4672 5.5668 5.5668 6.0538 6.0538 6.1945 6.1945 6.2030 6.2030 6.4057 6.4057 6.4278 6.4278 6.5017 6.5017 6.5845 6.5845 6.6715 6.6715 6.9776 6.9776 7.3098 7.3098 7.3803 7.3803 7.4089 7.4089 7.6780 7.6780 7.8647 7.8647 8.3476 8.3476 8.3616 8.3616 8.4177 8.4177 8.4764 8.4764 8.6333 8.6333 8.8137 8.8137 8.8469 8.8469 8.8978 8.8978 8.9676 8.9676 9.1025 9.1025 10.2022 10.2022 10.2281 10.2281 10.8899 10.8899 10.9584 10.9584 11.1055 11.1055 11.2090 11.2090 11.5297 11.5297 11.7338 11.7338 11.8002 11.8002 11.8127 11.8127 11.9031 11.9031 12.0336 12.0336 12.1084 12.1084 12.1122 12.1122 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 0.6275 0.6275 0.2011 0.2011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3539 ( 28923 PWs) bands (ev): -51.4002 -51.4002 -51.2379 -51.2379 -51.2378 -51.2378 -51.1984 -51.1984 -51.1378 -51.1378 -51.1378 -51.1378 -27.2271 -27.2271 -27.2217 -27.2217 -27.1839 -27.1839 -27.0942 -27.0942 -27.0712 -27.0712 -26.7380 -26.7380 -25.0091 -25.0091 -24.8636 -24.8636 -24.8439 -24.8439 -24.7859 -24.7859 -24.6820 -24.6820 -24.6392 -24.6392 -24.5090 -24.5090 -24.4968 -24.4968 -24.2443 -24.2443 -24.1934 -24.1934 -24.1613 -24.1613 -24.0930 -24.0930 -10.7572 -10.7572 -10.7572 -10.7572 -3.8230 -3.8230 -3.5741 -3.5741 -3.5394 -3.5394 -3.4212 -3.4212 -3.0664 -3.0664 -3.0548 -3.0548 0.4082 0.4082 0.4761 0.4761 1.4713 1.4713 1.5772 1.5772 1.8337 1.8337 1.8504 1.8504 4.8428 4.8428 4.9572 4.9572 5.0105 5.0105 5.0806 5.0806 5.3916 5.3916 5.4624 5.4624 5.5009 5.5009 5.7455 5.7455 5.9814 5.9814 5.9823 5.9823 6.3165 6.3165 6.3564 6.3564 6.5808 6.5808 6.6612 6.6612 6.7393 6.7393 6.7981 6.7981 7.3200 7.3200 7.3906 7.3906 7.4608 7.4608 7.5672 7.5672 8.1516 8.1516 8.1860 8.1860 8.2105 8.2105 8.4543 8.4543 8.4565 8.4565 8.6228 8.6228 8.6245 8.6245 8.6601 8.6601 8.8152 8.8152 8.8216 8.8216 8.9052 8.9052 10.4538 10.4538 10.4627 10.4627 10.7375 10.7375 10.8177 10.8177 11.1069 11.1069 11.1664 11.1664 11.4211 11.4211 11.6568 11.6568 11.7419 11.7419 11.8138 11.8138 11.8799 11.8799 12.1309 12.1309 12.3367 12.3367 12.3534 12.3534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7077 ( 28965 PWs) bands (ev): -51.3582 -51.3582 -51.2416 -51.2416 -51.2167 -51.2167 -51.2167 -51.2167 -51.1590 -51.1590 -51.1590 -51.1590 -27.2133 -27.2133 -27.2012 -27.2012 -27.1260 -27.1260 -27.1224 -27.1224 -27.0881 -27.0881 -26.8311 -26.8311 -24.9837 -24.9837 -24.9257 -24.9257 -24.8468 -24.8468 -24.7068 -24.7068 -24.6930 -24.6930 -24.5531 -24.5531 -24.5368 -24.5368 -24.3860 -24.3860 -24.2423 -24.2423 -24.2364 -24.2364 -24.2030 -24.2030 -24.1565 -24.1565 -10.7397 -10.7397 -10.7397 -10.7397 -3.6853 -3.6853 -3.4979 -3.4979 -3.4603 -3.4603 -3.4551 -3.4551 -3.0563 -3.0563 -3.0523 -3.0523 0.3879 0.3879 0.4375 0.4375 1.5122 1.5122 1.5820 1.5820 1.6837 1.6837 1.7109 1.7109 4.8456 4.8456 4.8886 4.8886 4.9260 4.9260 5.0742 5.0742 5.2873 5.2873 5.3241 5.3241 5.6290 5.6290 5.7424 5.7424 5.7724 5.7724 5.8100 5.8100 6.3107 6.3107 6.3172 6.3172 6.4177 6.4177 6.8531 6.8531 6.8940 6.8940 6.9686 6.9686 7.4012 7.4012 7.5751 7.5751 7.6093 7.6093 7.7301 7.7301 7.8120 7.8120 7.8469 7.8469 7.9521 7.9521 8.0422 8.0422 8.0669 8.0669 8.1013 8.1013 8.2255 8.2255 8.2431 8.2431 8.6011 8.6011 8.6607 8.6607 9.2228 9.2228 10.8506 10.8506 10.8868 10.8868 11.0823 11.0823 11.1169 11.1169 11.2375 11.2375 11.3002 11.3002 11.3095 11.3095 11.5678 11.5678 11.6032 11.6032 11.6376 11.6376 11.7138 11.7138 11.7778 11.7778 11.9974 11.9974 12.3241 12.3241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-1.0616 ( 28986 PWs) bands (ev): -51.3002 -51.3002 -51.3002 -51.3002 -51.1879 -51.1879 -51.1879 -51.1879 -51.1879 -51.1879 -51.1879 -51.1879 -27.1771 -27.1771 -27.1771 -27.1771 -27.1664 -27.1664 -27.1664 -27.1664 -26.9591 -26.9591 -26.9591 -26.9591 -24.9683 -24.9683 -24.9683 -24.9683 -24.7669 -24.7669 -24.7669 -24.7669 -24.6224 -24.6224 -24.6224 -24.6224 -24.3938 -24.3938 -24.3938 -24.3938 -24.2787 -24.2787 -24.2787 -24.2787 -24.1922 -24.1922 -24.1922 -24.1922 -10.7308 -10.7308 -10.7308 -10.7308 -3.5689 -3.5689 -3.5254 -3.5254 -3.4577 -3.4577 -3.4105 -3.4105 -3.0529 -3.0529 -3.0519 -3.0519 0.3703 0.3703 0.4109 0.4110 1.5263 1.5263 1.5533 1.5533 1.6148 1.6148 1.7012 1.7012 4.9183 4.9183 4.9360 4.9360 4.9362 4.9362 4.9634 4.9634 5.0383 5.0383 5.0543 5.0543 5.4520 5.4520 5.5375 5.5375 5.9953 5.9953 6.0650 6.0650 6.2726 6.2726 6.3885 6.3885 6.9943 6.9943 7.0381 7.0381 7.1061 7.1061 7.1531 7.1531 7.3497 7.3497 7.4121 7.4121 7.6162 7.6162 7.6176 7.6176 7.6644 7.6644 7.6969 7.6969 7.7199 7.7199 7.7369 7.7369 7.8012 7.8012 7.8118 7.8118 8.1129 8.1129 8.1989 8.1989 8.2644 8.2644 8.3301 8.3301 10.2416 10.2416 10.2454 10.2454 11.1703 11.1703 11.2178 11.2178 11.2526 11.2526 11.2824 11.2824 11.2878 11.2878 11.3425 11.3425 11.3866 11.3866 11.3979 11.3979 11.5701 11.5701 11.6498 11.6498 11.8088 11.8088 11.8149 11.8149 12.7157 12.7180 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 0.0851 0.0851 0.0659 0.0659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.2093 ev ! total energy = -1041.58988854 Ry Harris-Foulkes estimate = -1041.58988854 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -972.08313598 Ry hartree contribution = 532.76880455 Ry xc contribution = -168.59640606 Ry ewald contribution = -433.67858964 Ry smearing contrib. (-TS) = -0.00056141 Ry convergence has been achieved in 12 iterations Writing output data file CsxMoSex3.save init_run : 6.54s CPU 6.75s WALL ( 1 calls) electrons : 237.45s CPU 238.99s WALL ( 1 calls) Called by init_run: wfcinit : 5.48s CPU 5.58s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 206.84s CPU 208.07s WALL ( 12 calls) sum_band : 27.03s CPU 27.28s WALL ( 12 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.13s WALL ( 13 calls) newd : 3.56s CPU 3.60s WALL ( 13 calls) mix_rho : 0.09s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.53s WALL ( 300 calls) cegterg : 198.54s CPU 199.69s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.32s WALL ( 144 calls) addusdens : 0.65s CPU 0.66s WALL ( 12 calls) Called by *egterg: h_psi : 133.33s CPU 134.42s WALL ( 646 calls) s_psi : 9.44s CPU 9.44s WALL ( 646 calls) g_psi : 0.21s CPU 0.22s WALL ( 490 calls) cdiaghg : 33.36s CPU 33.41s WALL ( 634 calls) cegterg:over : 10.09s CPU 10.14s WALL ( 490 calls) cegterg:upda : 8.21s CPU 8.19s WALL ( 490 calls) cegterg:last : 2.99s CPU 2.99s WALL ( 146 calls) cdiaghg:chol : 1.64s CPU 1.65s WALL ( 634 calls) cdiaghg:inve : 1.39s CPU 1.33s WALL ( 634 calls) cdiaghg:para : 2.52s CPU 2.66s WALL ( 1268 calls) Called by h_psi: h_psi:vloc : 111.80s CPU 112.90s WALL ( 646 calls) h_psi:vnl : 20.94s CPU 20.93s WALL ( 646 calls) add_vuspsi : 11.07s CPU 11.03s WALL ( 646 calls) General routines calbec : 13.26s CPU 13.34s WALL ( 790 calls) fft : 0.16s CPU 0.21s WALL ( 243 calls) fftw : 126.86s CPU 128.36s WALL ( 318076 calls) Parallel routines fft_scatter : 62.38s CPU 62.75s WALL ( 318319 calls) PWSCF : 4m14.93s CPU 4m18.82s WALL This run was terminated on: 15: 7:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=