Program PWSCF v.5.4.0 starts on 21Mar2017 at 15: 1: 1 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 54 53 14 1868 1809 258 Max 55 54 15 1873 1820 261 Sum 3901 3853 1039 134703 130599 18669 bravais-lattice index = 14 lattice parameter (alat) = 13.1960 a.u. unit-cell volume = 1349.6555 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 13.195957 celldm(2)= 1.000000 celldm(3)= 0.678219 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 0.678219 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.474451 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 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 Cr 14.00 51.99610 Cr( 1.00) C 4.00 12.01070 C( 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 ) ( 0.3391093 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3391093 ) 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 ) ( 0.3391093 ) 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 ) ( 0.3391093 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3391093 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3391093 ) 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 ) ( 0.3391093 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3391093 ) 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 ) ( 0.3391093 ) 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 ) ( 0.3391093 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3391093 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3391093 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2948902), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5897804), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2948902), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5897804), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2948902), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5897804), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2948902), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5897804), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 134703 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 130599 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 458, 206) NL pseudopotentials 2.00 Mb ( 229, 572) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1870) G-vector shells 0.01 Mb ( 908) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.76 Mb ( 458, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 3.60 Mb ( 572, 2, 206) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 171.98244, renormalised to 172.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 32.2 secs total energy = -1794.81185418 Ry Harris-Foulkes estimate = -1810.29656612 Ry estimated scf accuracy < 18.86137103 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 67.2 secs total energy = -1785.58965456 Ry Harris-Foulkes estimate = -1830.63386987 Ry estimated scf accuracy < 150.68606285 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 92.2 secs total energy = -1801.70275219 Ry Harris-Foulkes estimate = -1815.28029305 Ry estimated scf accuracy < 112.86598076 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 109.9 secs total energy = -1806.14155814 Ry Harris-Foulkes estimate = -1806.29863970 Ry estimated scf accuracy < 0.98117363 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-04, avg # of iterations = 5.8 total cpu time spent up to now is 140.1 secs total energy = -1806.38606499 Ry Harris-Foulkes estimate = -1806.47698197 Ry estimated scf accuracy < 0.31413053 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 3.3 total cpu time spent up to now is 160.3 secs total energy = -1806.41530416 Ry Harris-Foulkes estimate = -1806.45598072 Ry estimated scf accuracy < 0.21656329 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.8 total cpu time spent up to now is 175.9 secs total energy = -1806.40880297 Ry Harris-Foulkes estimate = -1806.42345632 Ry estimated scf accuracy < 0.09685489 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-05, avg # of iterations = 2.1 total cpu time spent up to now is 192.5 secs total energy = -1806.41066166 Ry Harris-Foulkes estimate = -1806.41412704 Ry estimated scf accuracy < 0.02353798 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 3.6 total cpu time spent up to now is 211.9 secs total energy = -1806.41324776 Ry Harris-Foulkes estimate = -1806.41338220 Ry estimated scf accuracy < 0.00061133 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 7.2 total cpu time spent up to now is 241.5 secs total energy = -1806.41345954 Ry Harris-Foulkes estimate = -1806.41350731 Ry estimated scf accuracy < 0.00040428 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 257.3 secs total energy = -1806.41347248 Ry Harris-Foulkes estimate = -1806.41347776 Ry estimated scf accuracy < 0.00002720 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 4.6 total cpu time spent up to now is 281.0 secs total energy = -1806.41347855 Ry Harris-Foulkes estimate = -1806.41348127 Ry estimated scf accuracy < 0.00001418 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-09, avg # of iterations = 1.7 total cpu time spent up to now is 296.7 secs total energy = -1806.41347690 Ry Harris-Foulkes estimate = -1806.41347914 Ry estimated scf accuracy < 0.00000458 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 4.0 total cpu time spent up to now is 320.1 secs total energy = -1806.41347858 Ry Harris-Foulkes estimate = -1806.41347946 Ry estimated scf accuracy < 0.00000545 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 336.5 secs total energy = -1806.41347831 Ry Harris-Foulkes estimate = -1806.41347875 Ry estimated scf accuracy < 0.00000160 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-10, avg # of iterations = 3.8 total cpu time spent up to now is 359.5 secs total energy = -1806.41347863 Ry Harris-Foulkes estimate = -1806.41347866 Ry estimated scf accuracy < 0.00000008 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 378.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16315 PWs) bands (ev): -54.3405 -54.3405 -54.3212 -54.3212 -54.3212 -54.3212 -54.3123 -54.3123 -54.3122 -54.3122 -54.3116 -54.3116 -54.2841 -54.2841 -54.2821 -54.2821 -54.1426 -54.1426 -54.1398 -54.1398 -26.5351 -26.5351 -26.5344 -26.5344 -26.4440 -26.4440 -26.4420 -26.4420 -26.4401 -26.4401 -26.4177 -26.4177 -26.4145 -26.4145 -26.3981 -26.3981 -26.2456 -26.2456 -26.2190 -26.2190 -25.5844 -25.5844 -25.5750 -25.5750 -25.5130 -25.5130 -25.5042 -25.5042 -25.5000 -25.5000 -25.4811 -25.4811 -25.4772 -25.4772 -25.4586 -25.4586 -25.4502 -25.4502 -25.4229 -25.4229 -25.4210 -25.4210 -25.4185 -25.4185 -25.3902 -25.3902 -25.3702 -25.3702 -25.3362 -25.3362 -25.3013 -25.3013 -25.2393 -25.2393 -25.2384 -25.2384 -25.0363 -25.0363 -25.0349 -25.0349 3.4420 3.4420 6.1822 6.1822 7.2283 7.2283 7.5337 7.5337 7.5365 7.5365 8.0785 8.0785 8.0837 8.0837 8.9812 8.9812 10.4203 10.4203 11.3274 11.3274 11.4316 11.4316 11.7133 11.7133 11.7138 11.7138 12.4289 12.4289 12.4347 12.4347 12.6967 12.6967 12.7011 12.7011 12.7837 12.7837 12.7897 12.7897 12.9225 12.9225 13.0007 13.0007 13.0024 13.0024 13.1571 13.1571 13.1585 13.1585 14.0142 14.0142 14.1197 14.1197 14.1897 14.1897 14.2035 14.2035 14.4801 14.4801 14.4803 14.4803 14.6637 14.6637 14.6693 14.6693 14.6740 14.6740 14.9855 14.9855 15.2512 15.2512 15.3112 15.3112 15.3379 15.3379 15.7241 15.7241 16.1822 16.1822 16.2287 16.2287 16.5097 16.5097 16.8718 16.8718 16.8775 16.8775 16.8896 16.8896 16.9307 16.9307 17.2173 17.2173 17.2414 17.2414 17.4129 17.4129 17.4273 17.4273 17.4703 17.4703 17.7460 17.7460 17.7715 17.7715 17.8721 17.8721 17.9099 17.9099 18.1449 18.1449 18.1797 18.1797 18.3063 18.3063 18.3392 18.3392 18.3933 18.3933 18.6473 18.6473 18.7680 18.7680 18.7876 18.7876 19.1783 19.2926 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9966 0.9966 0.9917 0.9917 0.8537 0.8537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2949 ( 16297 PWs) bands (ev): -54.3345 -54.3345 -54.3191 -54.3191 -54.3191 -54.3191 -54.3150 -54.3150 -54.3131 -54.3131 -54.3131 -54.3131 -54.2735 -54.2735 -54.2693 -54.2693 -54.1547 -54.1547 -54.1511 -54.1511 -26.4867 -26.4867 -26.4845 -26.4845 -26.4401 -26.4401 -26.4381 -26.4381 -26.4347 -26.4347 -26.4200 -26.4200 -26.4177 -26.4177 -26.4023 -26.4023 -26.2539 -26.2539 -26.2292 -26.2292 -25.5673 -25.5673 -25.5532 -25.5532 -25.5116 -25.5116 -25.5022 -25.5022 -25.4928 -25.4928 -25.4838 -25.4838 -25.4817 -25.4817 -25.4502 -25.4502 -25.4389 -25.4389 -25.4251 -25.4251 -25.4153 -25.4153 -25.4115 -25.4115 -25.4053 -25.4053 -25.3667 -25.3667 -25.3298 -25.3298 -25.2992 -25.2992 -25.2494 -25.2494 -25.2479 -25.2479 -25.1090 -25.1090 -25.1069 -25.1069 3.6705 3.6705 6.3760 6.3760 6.4919 6.4919 7.7086 7.7086 7.7113 7.7113 8.2484 8.2484 8.2535 8.2535 8.7680 8.7680 10.6887 10.6887 10.9810 10.9810 10.9861 10.9861 11.3107 11.3107 11.7764 11.7764 11.7777 11.7777 12.4202 12.4202 12.8380 12.8380 12.8381 12.8381 13.1036 13.1036 13.1045 13.1045 13.1318 13.1318 13.3234 13.3234 13.3257 13.3257 13.4683 13.4683 13.4718 13.4718 13.4738 13.4738 14.2541 14.2541 14.2629 14.2629 14.3262 14.3262 14.5041 14.5041 14.5076 14.5076 14.6318 14.6318 14.6384 14.6384 14.8915 14.8915 15.1383 15.1383 15.1508 15.1508 15.3077 15.3077 15.3268 15.3268 15.4458 15.4458 16.2036 16.2036 16.2521 16.2521 16.6726 16.6726 16.6891 16.6891 16.7079 16.7079 16.8538 16.8538 16.8907 16.8907 17.1783 17.1783 17.2280 17.2280 17.2497 17.2497 17.4730 17.4730 17.4788 17.4788 17.6507 17.6507 17.6726 17.6726 17.8278 17.8278 17.8759 17.8759 17.9047 17.9047 18.0754 18.0754 18.1012 18.1012 18.1156 18.1156 18.2361 18.2361 18.3011 18.3011 18.7595 18.7595 18.7772 18.7772 18.9394 18.9394 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9911 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5898 ( 16346 PWs) bands (ev): -54.3272 -54.3272 -54.3200 -54.3200 -54.3187 -54.3187 -54.3187 -54.3187 -54.3165 -54.3165 -54.3165 -54.3165 -54.2365 -54.2365 -54.2346 -54.2346 -54.1936 -54.1936 -54.1908 -54.1908 -26.4381 -26.4381 -26.4347 -26.4347 -26.4305 -26.4305 -26.4279 -26.4279 -26.4261 -26.4261 -26.4146 -26.4146 -26.3754 -26.3754 -26.3603 -26.3603 -26.2897 -26.2897 -26.2710 -26.2710 -25.5317 -25.5317 -25.5222 -25.5222 -25.4973 -25.4973 -25.4897 -25.4897 -25.4853 -25.4853 -25.4545 -25.4545 -25.4533 -25.4533 -25.4484 -25.4484 -25.4268 -25.4268 -25.4198 -25.4198 -25.4147 -25.4147 -25.4115 -25.4115 -25.4023 -25.4023 -25.3627 -25.3627 -25.3092 -25.3092 -25.2924 -25.2924 -25.2789 -25.2789 -25.2750 -25.2750 -25.2700 -25.2700 -25.2695 -25.2695 4.3261 4.3261 5.3229 5.3229 6.9444 6.9444 7.8293 7.8293 8.1612 8.1612 8.1626 8.1626 8.4874 8.4874 8.4907 8.4907 10.3493 10.3493 10.3551 10.3551 10.8136 10.8136 10.8158 10.8158 11.4228 11.4228 12.4372 12.4372 12.4945 12.4945 12.9163 12.9163 12.9166 12.9166 13.0035 13.0035 13.0039 13.0039 13.4071 13.4071 13.5564 13.5564 13.8372 13.8372 13.8395 13.8395 13.8427 13.8427 14.0710 14.0710 14.0719 14.0719 14.2711 14.2711 14.2726 14.2726 14.4037 14.4037 14.4071 14.4071 14.8092 14.8092 14.8153 14.8153 14.9077 14.9077 15.1229 15.1229 15.1404 15.1404 15.1437 15.1437 15.4365 15.4365 15.6479 15.6479 16.3974 16.3974 16.4299 16.4299 16.7991 16.7991 16.8147 16.8147 16.8168 16.8168 16.8214 16.8214 16.8782 16.8782 16.9071 16.9071 17.0851 17.0851 17.1010 17.1010 17.2847 17.2847 17.3128 17.3128 17.3139 17.3139 17.3680 17.3680 17.3850 17.3850 17.4837 17.4837 17.5045 17.5045 17.5101 17.5101 17.6987 17.6987 17.7016 17.7016 18.2260 18.2260 18.2410 18.2410 18.6480 18.6480 18.6921 18.6921 18.7062 18.7062 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 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 0.9964 0.9964 0.9707 0.9707 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 16301 PWs) bands (ev): -54.3352 -54.3352 -54.3235 -54.3235 -54.3203 -54.3203 -54.3143 -54.3143 -54.3129 -54.3129 -54.3119 -54.3119 -54.2850 -54.2850 -54.2807 -54.2807 -54.1402 -54.1402 -54.1387 -54.1387 -26.5349 -26.5349 -26.5343 -26.5343 -26.4448 -26.4448 -26.4434 -26.4434 -26.4418 -26.4418 -26.4212 -26.4212 -26.4130 -26.4130 -26.3908 -26.3908 -26.2432 -26.2432 -26.2226 -26.2226 -25.5823 -25.5823 -25.5758 -25.5758 -25.5150 -25.5150 -25.5069 -25.5069 -25.5026 -25.5026 -25.4907 -25.4907 -25.4712 -25.4712 -25.4551 -25.4551 -25.4452 -25.4452 -25.4314 -25.4314 -25.4118 -25.4118 -25.4083 -25.4083 -25.3900 -25.3900 -25.3726 -25.3726 -25.3342 -25.3342 -25.3088 -25.3088 -25.2395 -25.2395 -25.2386 -25.2386 -25.0361 -25.0361 -25.0354 -25.0354 3.5579 3.5579 5.9684 5.9684 7.0787 7.0787 7.2277 7.2277 7.2465 7.2465 8.4456 8.4456 8.5718 8.5718 9.1352 9.1352 10.7335 10.7335 10.8833 10.8833 11.4024 11.4024 11.5309 11.5309 11.8080 11.8080 12.3241 12.3241 12.3788 12.3788 12.6729 12.6729 12.7704 12.7704 12.7887 12.7887 12.7923 12.7923 12.8519 12.8519 13.1724 13.1724 13.1963 13.1963 13.3614 13.3614 13.5281 13.5281 14.0234 14.0234 14.0880 14.0880 14.2007 14.2007 14.3116 14.3116 14.3895 14.3895 14.4043 14.4043 14.6282 14.6282 14.6814 14.6814 14.7044 14.7044 14.8191 14.8191 14.8867 14.8867 15.2769 15.2769 15.4530 15.4530 16.0300 16.0300 16.0896 16.0896 16.1337 16.1337 16.5430 16.5430 16.6932 16.6932 16.7634 16.7634 16.8485 16.8485 16.9365 16.9365 17.0404 17.0404 17.1066 17.1066 17.4263 17.4263 17.4911 17.4911 17.5138 17.5138 17.7622 17.7622 17.8015 17.8015 17.8097 17.8097 17.9175 17.9175 18.0868 18.0868 18.2313 18.2313 18.3148 18.3148 18.3229 18.3229 18.4447 18.4447 18.5771 18.5771 18.5936 18.5936 18.6250 18.6250 18.7978 18.7978 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.7930 0.7930 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2949 ( 16276 PWs) bands (ev): -54.3315 -54.3315 -54.3199 -54.3199 -54.3194 -54.3194 -54.3140 -54.3140 -54.3132 -54.3132 -54.3126 -54.3126 -54.2718 -54.2718 -54.2691 -54.2691 -54.1530 -54.1530 -54.1520 -54.1520 -26.4865 -26.4865 -26.4848 -26.4848 -26.4408 -26.4408 -26.4392 -26.4392 -26.4359 -26.4359 -26.4235 -26.4235 -26.4164 -26.4164 -26.3957 -26.3957 -26.2512 -26.2512 -26.2327 -26.2327 -25.5644 -25.5644 -25.5541 -25.5541 -25.5147 -25.5147 -25.5013 -25.5013 -25.4998 -25.4998 -25.4899 -25.4899 -25.4717 -25.4717 -25.4512 -25.4512 -25.4385 -25.4385 -25.4297 -25.4297 -25.4080 -25.4080 -25.4057 -25.4057 -25.4032 -25.4032 -25.3694 -25.3694 -25.3265 -25.3265 -25.3052 -25.3052 -25.2492 -25.2492 -25.2479 -25.2479 -25.1086 -25.1086 -25.1071 -25.1071 3.7775 3.7775 6.1921 6.1921 6.5101 6.5101 7.2776 7.2776 7.4420 7.4420 8.5442 8.5442 8.6384 8.6384 8.8649 8.8649 10.7715 10.7715 10.7999 10.7999 11.2319 11.2319 11.2770 11.2770 11.9337 11.9337 12.0313 12.0313 12.2342 12.2342 12.4030 12.4030 12.8900 12.8900 12.9049 12.9049 13.1201 13.1201 13.2052 13.2052 13.2326 13.2326 13.4131 13.4131 13.5401 13.5401 13.7963 13.7963 14.0368 14.0368 14.0683 14.0683 14.1908 14.1908 14.2231 14.2231 14.3782 14.3782 14.4610 14.4610 14.6009 14.6009 14.7834 14.7834 14.9045 14.9045 14.9361 14.9361 15.2039 15.2039 15.3618 15.3618 15.3908 15.3908 15.4945 15.4945 16.1127 16.1127 16.3162 16.3162 16.5827 16.5827 16.6206 16.6206 16.6476 16.6476 16.7336 16.7336 16.8008 16.8008 17.0422 17.0422 17.1120 17.1120 17.3095 17.3095 17.3459 17.3459 17.4891 17.4891 17.6613 17.6613 17.7038 17.7038 17.7881 17.7881 17.8037 17.8037 17.8524 17.8524 18.0311 18.0311 18.1119 18.1119 18.2435 18.2435 18.3166 18.3166 18.4096 18.4096 18.6890 18.6890 18.7226 18.7226 18.7565 18.7565 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5898 ( 16311 PWs) bands (ev): -54.3251 -54.3251 -54.3198 -54.3198 -54.3185 -54.3185 -54.3184 -54.3184 -54.3155 -54.3155 -54.3154 -54.3154 -54.2360 -54.2360 -54.2347 -54.2347 -54.1921 -54.1921 -54.1890 -54.1890 -26.4397 -26.4397 -26.4355 -26.4355 -26.4304 -26.4304 -26.4282 -26.4282 -26.4257 -26.4257 -26.4097 -26.4097 -26.3736 -26.3736 -26.3625 -26.3625 -26.2877 -26.2877 -26.2739 -26.2739 -25.5290 -25.5290 -25.5227 -25.5227 -25.4951 -25.4951 -25.4915 -25.4915 -25.4775 -25.4775 -25.4613 -25.4613 -25.4572 -25.4572 -25.4478 -25.4478 -25.4301 -25.4301 -25.4282 -25.4282 -25.4166 -25.4166 -25.4035 -25.4035 -25.3951 -25.3951 -25.3662 -25.3662 -25.3057 -25.3057 -25.2958 -25.2958 -25.2770 -25.2770 -25.2741 -25.2741 -25.2708 -25.2708 -25.2674 -25.2674 4.4090 4.4090 5.3730 5.3730 6.8387 6.8387 7.8178 7.8178 7.8226 7.8226 7.9655 7.9655 8.4475 8.4475 8.5233 8.5233 10.3789 10.3789 10.5923 10.5923 11.0109 11.0109 11.2338 11.2338 11.9821 11.9821 12.3433 12.3433 12.5457 12.5457 12.6204 12.6204 12.7805 12.7805 12.9864 12.9864 13.1152 13.1152 13.3226 13.3226 13.3901 13.3901 13.5353 13.5353 13.7876 13.7876 13.8288 13.8288 13.9178 13.9178 14.0975 14.0975 14.2504 14.2504 14.3308 14.3308 14.4495 14.4495 14.6156 14.6156 14.8073 14.8073 14.9098 14.9098 14.9730 14.9730 15.0934 15.0934 15.2608 15.2608 15.2943 15.2943 15.6006 15.6006 15.6831 15.6831 16.2097 16.2097 16.2336 16.2336 16.5971 16.5971 16.6155 16.6155 16.6373 16.6373 16.6819 16.6819 16.7335 16.7335 16.8194 16.8194 16.9111 16.9111 16.9991 16.9991 17.1463 17.1463 17.2530 17.2530 17.3550 17.3550 17.3939 17.3939 17.4072 17.4072 17.5364 17.5364 17.6903 17.6903 17.7306 17.7306 17.7855 17.7855 17.8649 17.8649 18.4248 18.4248 18.4384 18.4384 18.6827 18.6827 18.7440 18.7440 18.7744 18.7744 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9612 0.9612 0.0370 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16346 PWs) bands (ev): -54.3311 -54.3311 -54.3278 -54.3278 -54.3213 -54.3213 -54.3167 -54.3167 -54.3146 -54.3146 -54.3137 -54.3137 -54.2855 -54.2855 -54.2821 -54.2821 -54.1402 -54.1402 -54.1387 -54.1387 -26.5348 -26.5348 -26.5345 -26.5345 -26.4457 -26.4457 -26.4456 -26.4456 -26.4429 -26.4429 -26.4240 -26.4240 -26.4115 -26.4115 -26.3851 -26.3851 -26.2381 -26.2381 -26.2292 -26.2292 -25.5796 -25.5796 -25.5779 -25.5779 -25.5167 -25.5167 -25.5125 -25.5125 -25.5006 -25.5006 -25.4980 -25.4980 -25.4676 -25.4676 -25.4526 -25.4526 -25.4405 -25.4405 -25.4389 -25.4389 -25.4089 -25.4089 -25.3921 -25.3921 -25.3880 -25.3880 -25.3792 -25.3792 -25.3274 -25.3274 -25.3231 -25.3231 -25.2400 -25.2400 -25.2393 -25.2393 -25.0363 -25.0363 -25.0359 -25.0359 3.6957 3.6957 5.7268 5.7268 6.8271 6.8271 7.0811 7.0811 7.2270 7.2270 8.6078 8.6078 8.9265 8.9265 9.6160 9.6160 10.1659 10.1659 11.0840 11.0840 11.1331 11.1331 11.5488 11.5488 12.0114 12.0114 12.0465 12.0465 12.6342 12.6342 12.6588 12.6588 12.6784 12.6784 12.8650 12.8650 12.9078 12.9078 13.0971 13.0971 13.2544 13.2544 13.3298 13.3298 13.3892 13.3892 13.4897 13.4897 14.0410 14.0410 14.1051 14.1051 14.1645 14.1645 14.2932 14.2932 14.3984 14.3984 14.4005 14.4005 14.4376 14.4376 14.5347 14.5347 14.5888 14.5888 14.7049 14.7049 15.1466 15.1466 15.2274 15.2274 15.6813 15.6813 15.9730 15.9730 16.0332 16.0332 16.3138 16.3138 16.3814 16.3814 16.4856 16.4856 16.6677 16.6677 16.7730 16.7730 16.8291 16.8291 17.0101 17.0101 17.1954 17.1954 17.3636 17.3636 17.4723 17.4723 17.5793 17.5793 17.7566 17.7566 17.7847 17.7847 17.9298 17.9298 17.9572 17.9572 18.0364 18.0364 18.1271 18.1271 18.1851 18.1851 18.2903 18.2903 18.3422 18.3422 18.4286 18.4286 18.5090 18.5090 18.5146 18.5146 18.5340 18.5340 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 1.0000 1.0000 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 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2949 ( 16292 PWs) bands (ev): -54.3293 -54.3293 -54.3241 -54.3241 -54.3193 -54.3193 -54.3149 -54.3149 -54.3142 -54.3142 -54.3122 -54.3122 -54.2712 -54.2712 -54.2695 -54.2695 -54.1534 -54.1534 -54.1518 -54.1518 -26.4857 -26.4857 -26.4855 -26.4855 -26.4425 -26.4425 -26.4388 -26.4388 -26.4379 -26.4379 -26.4260 -26.4260 -26.4149 -26.4149 -26.3908 -26.3908 -26.2465 -26.2465 -26.2385 -26.2385 -25.5605 -25.5605 -25.5558 -25.5558 -25.5175 -25.5175 -25.5049 -25.5049 -25.5010 -25.5010 -25.4931 -25.4931 -25.4640 -25.4640 -25.4534 -25.4534 -25.4381 -25.4381 -25.4353 -25.4353 -25.4058 -25.4058 -25.4046 -25.4046 -25.3888 -25.3888 -25.3754 -25.3754 -25.3203 -25.3203 -25.3157 -25.3157 -25.2493 -25.2493 -25.2480 -25.2480 -25.1083 -25.1083 -25.1075 -25.1075 3.9028 3.9028 5.9826 5.9826 6.5283 6.5283 7.0279 7.0279 7.2830 7.2830 8.6691 8.6691 8.8692 8.8692 9.0250 9.0250 10.6821 10.6821 11.0526 11.0526 11.2522 11.2522 11.2579 11.2579 11.5733 11.5733 12.2217 12.2217 12.5218 12.5218 12.6234 12.6234 12.6410 12.6410 12.7234 12.7234 13.3058 13.3058 13.3101 13.3101 13.3484 13.3484 13.3593 13.3593 13.4510 13.4510 13.7349 13.7349 13.9194 13.9194 14.0419 14.0419 14.2104 14.2104 14.2307 14.2307 14.5229 14.5229 14.5866 14.5866 14.6014 14.6014 14.6181 14.6181 14.8341 14.8341 14.8996 14.8996 15.3317 15.3317 15.3865 15.3865 15.5343 15.5343 15.7223 15.7223 15.7324 15.7324 16.3452 16.3452 16.4539 16.4539 16.5052 16.5052 16.5692 16.5692 16.6992 16.6992 16.9026 16.9026 16.9348 16.9348 17.0480 17.0480 17.0819 17.0819 17.3355 17.3355 17.4518 17.4518 17.6542 17.6542 17.7028 17.7028 17.7850 17.7850 17.8225 17.8225 18.0108 18.0108 18.0189 18.0189 18.0968 18.0968 18.1338 18.1338 18.3688 18.3688 18.3903 18.3903 18.4931 18.4931 18.5215 18.5215 18.7261 18.7261 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9787 0.9787 0.8123 0.8123 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5898 ( 16308 PWs) bands (ev): -54.3251 -54.3251 -54.3192 -54.3192 -54.3187 -54.3187 -54.3178 -54.3178 -54.3161 -54.3161 -54.3148 -54.3148 -54.2366 -54.2366 -54.2365 -54.2365 -54.1898 -54.1898 -54.1890 -54.1890 -26.4405 -26.4405 -26.4367 -26.4367 -26.4323 -26.4323 -26.4275 -26.4275 -26.4239 -26.4239 -26.4061 -26.4061 -26.3705 -26.3705 -26.3662 -26.3662 -26.2844 -26.2844 -26.2783 -26.2783 -25.5271 -25.5271 -25.5223 -25.5223 -25.4949 -25.4949 -25.4853 -25.4853 -25.4764 -25.4764 -25.4675 -25.4675 -25.4596 -25.4596 -25.4493 -25.4493 -25.4350 -25.4350 -25.4297 -25.4297 -25.4187 -25.4187 -25.4043 -25.4043 -25.3837 -25.3837 -25.3715 -25.3715 -25.3024 -25.3024 -25.2988 -25.2988 -25.2766 -25.2766 -25.2725 -25.2725 -25.2710 -25.2710 -25.2661 -25.2661 4.5019 4.5019 5.4262 5.4262 6.7175 6.7175 7.5880 7.5880 7.8236 7.8236 7.8284 7.8284 8.3144 8.3144 8.4923 8.4923 10.5052 10.5052 10.7701 10.7701 11.6655 11.6655 11.9307 11.9307 12.1300 12.1300 12.2390 12.2390 12.2752 12.2752 12.4912 12.4912 12.5241 12.5241 12.7129 12.7129 12.9838 12.9838 13.3718 13.3718 13.3886 13.3886 13.5675 13.5675 13.6495 13.6495 13.6846 13.6846 13.8496 13.8496 13.9363 13.9363 14.2560 14.2560 14.4099 14.4099 14.5210 14.5210 14.8506 14.8506 14.8642 14.8642 14.9553 14.9553 15.0346 15.0346 15.2930 15.2930 15.4126 15.4126 15.4939 15.4939 15.6907 15.6907 15.8371 15.8371 15.8744 15.8744 16.0271 16.0271 16.2413 16.2413 16.2453 16.2453 16.5737 16.5737 16.5841 16.5841 16.6039 16.6039 16.7823 16.7823 16.8617 16.8617 16.9737 16.9737 16.9906 16.9906 17.1571 17.1571 17.4052 17.4052 17.4225 17.4225 17.4481 17.4481 17.4935 17.4935 17.9011 17.9011 17.9181 17.9181 17.9304 17.9304 17.9579 17.9579 18.4826 18.4826 18.5228 18.5228 18.5514 18.5514 18.5955 18.5955 18.9261 18.9261 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.1986 0.1986 0.0667 0.0667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 16319 PWs) bands (ev): -54.3326 -54.3326 -54.3253 -54.3253 -54.3232 -54.3232 -54.3143 -54.3143 -54.3137 -54.3137 -54.3119 -54.3119 -54.2843 -54.2843 -54.2811 -54.2811 -54.1402 -54.1402 -54.1387 -54.1387 -26.5350 -26.5350 -26.5343 -26.5343 -26.4454 -26.4454 -26.4449 -26.4449 -26.4437 -26.4437 -26.4228 -26.4228 -26.4128 -26.4128 -26.3847 -26.3847 -26.2382 -26.2382 -26.2288 -26.2288 -25.5803 -25.5803 -25.5772 -25.5772 -25.5163 -25.5163 -25.5135 -25.5135 -25.5001 -25.5001 -25.4958 -25.4958 -25.4713 -25.4713 -25.4486 -25.4486 -25.4427 -25.4427 -25.4377 -25.4377 -25.4085 -25.4085 -25.3920 -25.3920 -25.3894 -25.3894 -25.3773 -25.3773 -25.3302 -25.3302 -25.3207 -25.3207 -25.2397 -25.2397 -25.2395 -25.2395 -25.0361 -25.0361 -25.0357 -25.0357 3.6924 3.6924 5.8644 5.8644 6.3826 6.3826 7.2272 7.2272 7.4624 7.4624 8.7080 8.7080 8.8506 8.8506 9.3939 9.3939 10.3160 10.3160 10.9392 10.9392 11.2530 11.2530 11.5629 11.5629 11.9734 11.9734 12.1189 12.1189 12.3729 12.3729 12.7674 12.7674 12.7897 12.7897 12.8990 12.8990 12.9427 12.9427 13.0530 13.0530 13.2315 13.2315 13.3130 13.3130 13.4106 13.4106 13.4712 13.4712 14.0107 14.0107 14.1517 14.1517 14.2431 14.2431 14.2444 14.2444 14.3021 14.3021 14.3391 14.3391 14.5613 14.5613 14.5695 14.5695 14.5838 14.5838 14.6195 14.6195 15.1786 15.1786 15.3377 15.3377 15.7692 15.7692 15.9778 15.9778 16.0496 16.0496 16.0827 16.0827 16.2796 16.2796 16.4252 16.4252 16.8913 16.8913 16.9068 16.9068 16.9708 16.9708 17.0133 17.0133 17.1332 17.1332 17.2995 17.2995 17.4497 17.4497 17.4658 17.4658 17.7586 17.7586 17.8380 17.8380 17.9349 17.9349 17.9590 17.9590 17.9756 17.9756 18.0720 18.0720 18.2217 18.2217 18.2613 18.2613 18.3029 18.3029 18.3623 18.3623 18.4156 18.4156 18.5270 18.5270 18.5281 18.5281 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9906 0.9713 0.9713 0.2355 0.2355 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2949 ( 16319 PWs) bands (ev): -54.3301 -54.3301 -54.3233 -54.3233 -54.3220 -54.3220 -54.3143 -54.3143 -54.3141 -54.3141 -54.3138 -54.3138 -54.2713 -54.2713 -54.2692 -54.2692 -54.1542 -54.1542 -54.1539 -54.1539 -26.4862 -26.4862 -26.4855 -26.4855 -26.4416 -26.4416 -26.4400 -26.4400 -26.4381 -26.4381 -26.4249 -26.4249 -26.4163 -26.4163 -26.3906 -26.3906 -26.2467 -26.2467 -26.2384 -26.2383 -25.5610 -25.5610 -25.5555 -25.5555 -25.5182 -25.5182 -25.5069 -25.5069 -25.4987 -25.4987 -25.4922 -25.4922 -25.4671 -25.4671 -25.4518 -25.4518 -25.4383 -25.4383 -25.4353 -25.4353 -25.4056 -25.4056 -25.4046 -25.4046 -25.3898 -25.3898 -25.3746 -25.3746 -25.3222 -25.3222 -25.3140 -25.3140 -25.2495 -25.2495 -25.2482 -25.2482 -25.1083 -25.1083 -25.1076 -25.1076 3.9000 3.9000 6.1109 6.1109 6.5283 6.5283 6.6188 6.6188 7.6213 7.6213 8.7466 8.7466 8.8123 8.8123 8.9902 8.9902 10.5501 10.5501 10.9440 10.9440 11.0538 11.0538 11.6298 11.6298 11.9034 11.9034 11.9671 11.9671 12.4498 12.4498 12.5930 12.5930 12.6380 12.6380 12.8696 12.8696 13.1063 13.1063 13.1493 13.1493 13.3988 13.3988 13.4020 13.4020 13.5471 13.5471 13.7634 13.7634 13.9267 13.9267 14.1580 14.1580 14.2078 14.2078 14.3314 14.3314 14.3412 14.3412 14.4144 14.4144 14.6906 14.6906 14.7394 14.7394 14.8559 14.8559 14.9086 14.9086 15.2311 15.2311 15.2654 15.2654 15.5626 15.5626 15.8122 15.8122 15.9924 15.9924 16.2092 16.2092 16.3602 16.3602 16.5067 16.5067 16.6408 16.6408 16.6565 16.6565 16.7628 16.7628 16.9567 16.9567 17.0799 17.0799 17.1694 17.1694 17.3562 17.3562 17.3915 17.3915 17.6531 17.6531 17.7742 17.7742 17.7840 17.7840 17.8120 17.8120 17.8801 17.8801 18.0334 18.0334 18.0711 18.0711 18.2219 18.2219 18.3275 18.3275 18.3873 18.3873 18.4583 18.4583 18.5361 18.5361 18.7051 18.7051 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4636 0.4636 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5898 ( 16323 PWs) bands (ev): -54.3249 -54.3249 -54.3190 -54.3190 -54.3187 -54.3187 -54.3186 -54.3186 -54.3168 -54.3168 -54.3157 -54.3157 -54.2359 -54.2359 -54.2354 -54.2354 -54.1915 -54.1915 -54.1907 -54.1907 -26.4403 -26.4403 -26.4376 -26.4376 -26.4319 -26.4319 -26.4270 -26.4270 -26.4248 -26.4248 -26.4059 -26.4059 -26.3709 -26.3709 -26.3662 -26.3662 -26.2843 -26.2843 -26.2782 -26.2782 -25.5273 -25.5273 -25.5226 -25.5226 -25.4937 -25.4937 -25.4873 -25.4873 -25.4766 -25.4766 -25.4649 -25.4649 -25.4592 -25.4592 -25.4521 -25.4521 -25.4349 -25.4349 -25.4301 -25.4301 -25.4183 -25.4183 -25.4043 -25.4043 -25.3833 -25.3833 -25.3715 -25.3715 -25.3029 -25.3029 -25.2980 -25.2980 -25.2767 -25.2767 -25.2727 -25.2727 -25.2711 -25.2711 -25.2662 -25.2662 4.5002 4.5002 5.4255 5.4255 6.8186 6.8186 7.2859 7.2859 7.8761 7.8761 8.0449 8.0449 8.2104 8.2104 8.5353 8.5353 10.5155 10.5155 11.1761 11.1761 11.2055 11.2055 11.5037 11.5037 12.1621 12.1621 12.3033 12.3033 12.4798 12.4798 12.6832 12.6832 12.7185 12.7185 12.7337 12.7337 12.9474 12.9474 13.2386 13.2386 13.3644 13.3644 13.4702 13.4702 13.6522 13.6522 13.7211 13.7211 13.7816 13.7816 13.9406 13.9406 14.2878 14.2878 14.4065 14.4065 14.6903 14.6903 14.8514 14.8514 14.9082 14.9082 15.0110 15.0110 15.0607 15.0607 15.1875 15.1875 15.1890 15.1890 15.4093 15.4093 15.5938 15.5938 15.6985 15.6985 16.1385 16.1385 16.1756 16.1756 16.2872 16.2872 16.3157 16.3157 16.6299 16.6299 16.6605 16.6605 16.6755 16.6755 16.7744 16.7744 16.7837 16.7837 16.7888 16.7888 17.0063 17.0063 17.1196 17.1196 17.2141 17.2141 17.3805 17.3805 17.4201 17.4201 17.5201 17.5201 17.8997 17.8997 17.9819 17.9819 18.0199 18.0199 18.0841 18.0841 18.3550 18.3550 18.4738 18.4738 18.5229 18.5229 18.5857 18.5857 18.9547 18.9547 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0221 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.9547 ev ! total energy = -1806.41347865 Ry Harris-Foulkes estimate = -1806.41347865 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -721.93698024 Ry hartree contribution = 452.61633857 Ry xc contribution = -245.51671380 Ry ewald contribution = -1291.57535242 Ry smearing contrib. (-TS) = -0.00077075 Ry convergence has been achieved in 17 iterations Writing output data file Cr5Si3C.save init_run : 11.42s CPU 7.66s WALL ( 1 calls) electrons : 482.58s CPU 369.40s WALL ( 1 calls) Called by init_run: wfcinit : 10.06s CPU 6.83s WALL ( 1 calls) potinit : 0.19s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 381.62s CPU 315.45s WALL ( 17 calls) sum_band : 89.10s CPU 47.13s WALL ( 17 calls) v_of_rho : 0.28s CPU 0.15s WALL ( 18 calls) v_h : 0.03s CPU 0.01s WALL ( 18 calls) v_xc : 0.25s CPU 0.13s WALL ( 18 calls) newd : 11.05s CPU 6.21s WALL ( 18 calls) mix_rho : 0.50s CPU 0.30s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.08s CPU 0.54s WALL ( 420 calls) cegterg : 365.44s CPU 307.12s WALL ( 204 calls) Called by sum_band: sum_band:bec : 5.68s CPU 2.88s WALL ( 204 calls) addusdens : 1.18s CPU 0.78s WALL ( 17 calls) Called by *egterg: h_psi : 242.54s CPU 182.97s WALL ( 931 calls) s_psi : 13.86s CPU 13.83s WALL ( 931 calls) g_psi : 0.13s CPU 0.20s WALL ( 715 calls) cdiaghg : 81.16s CPU 81.55s WALL ( 919 calls) cegterg:over : 13.30s CPU 13.29s WALL ( 715 calls) cegterg:upda : 9.36s CPU 9.27s WALL ( 715 calls) cegterg:last : 4.09s CPU 4.07s WALL ( 210 calls) cdiaghg:chol : 3.52s CPU 3.58s WALL ( 919 calls) cdiaghg:inve : 3.11s CPU 3.07s WALL ( 919 calls) cdiaghg:para : 6.43s CPU 6.58s WALL ( 1838 calls) Called by h_psi: h_psi:vloc : 204.11s CPU 146.01s WALL ( 931 calls) h_psi:vnl : 37.82s CPU 36.51s WALL ( 931 calls) add_vuspsi : 18.59s CPU 18.45s WALL ( 931 calls) General routines calbec : 36.05s CPU 26.63s WALL ( 1135 calls) fft : 1.18s CPU 0.65s WALL ( 542 calls) ffts : 0.26s CPU 0.13s WALL ( 140 calls) fftw : 260.18s CPU 174.59s WALL ( 528048 calls) interpolate : 0.46s CPU 0.23s WALL ( 140 calls) Parallel routines fft_scatter : 168.29s CPU 121.09s WALL ( 528730 calls) PWSCF : 8m25.01s CPU 6m29.61s WALL This run was terminated on: 15: 7:30 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=