Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:45:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 89 25 3184 1867 281 Max 127 90 26 3187 1881 283 Sum 4543 3205 913 114679 67483 10157 bravais-lattice index = 14 lattice parameter (alat) = 14.2637 a.u. unit-cell volume = 1161.0285 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 150.00 number of Kohn-Sham states= 180 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 325.0000 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)= 14.263652 celldm(2)= 1.000000 celldm(3)= 0.461977 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 0.461977 ) 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 2.164611 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Hf 12.00 178.49000 Hf( 1.00) B 3.00 10.81100 B( 1.00) Ir 17.00 192.21700 Ir( 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 ) ( 0.2309883 ) 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 ) ( 0.2309883 ) 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 ) ( 0.2309883 ) 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 ) ( 0.2309883 ) 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 ) ( 0.2309883 ) 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 ) ( 0.2309883 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.3092302), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.6184604), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.9276906), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.3092302), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.6184604), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.9276906), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.3092302), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.6184604), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.9276906), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.3092302), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.6184604), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.9276906), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 114679 G-vectors FFT dimensions: ( 81, 81, 40) Smooth grid: 67483 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.30 Mb ( 472, 180) NL pseudopotentials 1.38 Mb ( 236, 384) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 3186) G-vector shells 0.01 Mb ( 1387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.19 Mb ( 472, 720) Each subspace H/S matrix 0.49 Mb ( 180, 180) Each matrix 2.11 Mb ( 384, 2, 180) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 149.99320, renormalised to 150.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 76.6 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 28.5 secs total energy = -1652.25893580 Ry Harris-Foulkes estimate = -1653.39415742 Ry estimated scf accuracy < 1.51653641 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.9 total cpu time spent up to now is 47.1 secs total energy = -1652.14996844 Ry Harris-Foulkes estimate = -1653.76964624 Ry estimated scf accuracy < 3.88230726 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.7 total cpu time spent up to now is 63.8 secs total energy = -1652.72728105 Ry Harris-Foulkes estimate = -1653.23811846 Ry estimated scf accuracy < 1.89221776 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.9 total cpu time spent up to now is 76.2 secs total energy = -1652.98626088 Ry Harris-Foulkes estimate = -1653.00098558 Ry estimated scf accuracy < 0.04178337 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 5.2 total cpu time spent up to now is 94.2 secs total energy = -1652.99448406 Ry Harris-Foulkes estimate = -1652.99896425 Ry estimated scf accuracy < 0.01097345 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-06, avg # of iterations = 3.3 total cpu time spent up to now is 108.0 secs total energy = -1652.99656302 Ry Harris-Foulkes estimate = -1652.99663491 Ry estimated scf accuracy < 0.00021343 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 2.7 total cpu time spent up to now is 121.3 secs total energy = -1652.99660973 Ry Harris-Foulkes estimate = -1652.99661240 Ry estimated scf accuracy < 0.00000975 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-09, avg # of iterations = 2.0 total cpu time spent up to now is 133.4 secs total energy = -1652.99661122 Ry Harris-Foulkes estimate = -1652.99661125 Ry estimated scf accuracy < 0.00000060 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 2.8 total cpu time spent up to now is 146.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8355 PWs) bands (ev): -72.2189 -72.2189 -72.2129 -72.2129 -72.2129 -72.2129 -72.2015 -72.2015 -72.2015 -72.2015 -72.1956 -72.1956 -41.6962 -41.6962 -41.6961 -41.6961 -39.1189 -39.1189 -39.1007 -39.1007 -39.0995 -39.0995 -39.0664 -39.0664 -39.0646 -39.0646 -39.0452 -39.0452 -25.7354 -25.7354 -25.7176 -25.7176 -25.7160 -25.7160 -25.6584 -25.6584 -25.6446 -25.6446 -25.6279 -25.6279 -25.5598 -25.5598 -25.5596 -25.5596 -25.5257 -25.5257 -25.5191 -25.5191 -25.4935 -25.4935 -25.4823 -25.4823 -16.0426 -16.0426 -16.0422 -16.0422 -8.4309 -8.4309 -8.4119 -8.4119 -8.3066 -8.3066 -8.2997 -8.2997 7.0061 7.0061 9.5492 9.5492 9.5506 9.5506 9.5920 9.5920 10.7555 10.7555 10.7663 10.7663 12.0025 12.0025 12.4390 12.4390 13.2957 13.2957 13.4520 13.4520 13.5300 13.5300 13.5682 13.5682 13.6664 13.6664 13.8810 13.8810 13.9204 13.9204 14.2801 14.2801 14.5519 14.5519 14.9356 14.9356 14.9989 14.9989 15.4645 15.4645 15.5979 15.5979 15.6230 15.6230 15.7600 15.7600 16.1104 16.1104 16.2064 16.2064 16.5011 16.5011 16.6491 16.6491 17.0172 17.0172 17.1304 17.1304 17.3826 17.3826 17.3929 17.3929 17.4251 17.4251 17.4548 17.4548 17.7278 17.7278 17.8885 17.8885 18.2670 18.2670 18.2897 18.2897 18.5772 18.5772 19.0368 19.0368 19.2647 19.2647 19.7820 19.7820 20.0914 20.0914 20.1506 20.1506 20.6992 20.6992 21.0405 21.0405 21.7558 21.7558 21.9129 21.9129 22.0836 22.0836 22.6214 22.6214 22.8033 22.8033 22.8385 22.8385 23.0273 23.0273 24.1769 24.1769 24.6942 24.6943 24.8169 24.8169 24.8962 24.8962 24.9672 24.9672 25.2027 25.2428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3092 ( 8404 PWs) bands (ev): -72.2177 -72.2177 -72.2123 -72.2123 -72.2123 -72.2123 -72.2020 -72.2020 -72.2020 -72.2020 -72.1967 -72.1967 -41.6951 -41.6951 -41.6950 -41.6950 -39.1161 -39.1161 -39.0996 -39.0996 -39.0985 -39.0985 -39.0688 -39.0688 -39.0672 -39.0672 -39.0495 -39.0495 -25.7497 -25.7497 -25.7151 -25.7151 -25.6905 -25.6905 -25.6797 -25.6797 -25.6404 -25.6404 -25.6121 -25.6121 -25.5987 -25.5987 -25.5506 -25.5506 -25.5254 -25.5254 -25.5157 -25.5157 -25.5094 -25.5094 -25.4790 -25.4790 -16.0471 -16.0471 -16.0468 -16.0468 -8.4245 -8.4245 -8.4071 -8.4071 -8.3355 -8.3355 -8.3296 -8.3296 7.2772 7.2772 9.6740 9.6740 9.6839 9.6839 9.7234 9.7234 10.9648 10.9648 10.9710 10.9710 12.0329 12.0329 12.6071 12.6071 12.9117 12.9117 13.0476 13.0476 13.5782 13.5782 13.8078 13.8078 13.8229 13.8229 13.9671 13.9671 14.1376 14.1376 14.1500 14.1500 14.5166 14.5166 14.9445 14.9445 14.9970 14.9970 15.1427 15.1427 15.1482 15.1482 15.5990 15.5990 15.6248 15.6248 15.9892 15.9892 16.0056 16.0056 16.6381 16.6381 16.6783 16.6783 16.9044 16.9044 17.1022 17.1022 17.2137 17.2137 17.5084 17.5084 17.8263 17.8263 17.8852 17.8852 18.0940 18.0940 18.1868 18.1868 18.2959 18.2959 18.3240 18.3240 18.4633 18.4633 18.7210 18.7210 18.9534 18.9534 19.4102 19.4102 19.8189 19.8189 19.9622 19.9622 21.2624 21.2624 21.4392 21.4392 21.5344 21.5344 21.6023 21.6023 22.2059 22.2059 22.4109 22.4109 22.4268 22.4268 23.4294 23.4294 23.6304 23.6304 24.0029 24.0029 24.0276 24.0276 24.1233 24.1233 24.8765 24.8765 24.9154 24.9154 25.4998 25.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6185 ( 8428 PWs) bands (ev): -72.2143 -72.2143 -72.2105 -72.2105 -72.2105 -72.2105 -72.2034 -72.2034 -72.2034 -72.2034 -72.1997 -72.1997 -41.6925 -41.6925 -41.6925 -41.6925 -39.1072 -39.1072 -39.0962 -39.0962 -39.0955 -39.0955 -39.0749 -39.0749 -39.0739 -39.0739 -39.0610 -39.0610 -25.7558 -25.7558 -25.7082 -25.7082 -25.7063 -25.7063 -25.6571 -25.6571 -25.6381 -25.6381 -25.6249 -25.6249 -25.6101 -25.6101 -25.5743 -25.5743 -25.5430 -25.5430 -25.5157 -25.5157 -25.5034 -25.5034 -25.4880 -25.4880 -16.0574 -16.0574 -16.0571 -16.0571 -8.4094 -8.4094 -8.3994 -8.3994 -8.3968 -8.3968 -8.3956 -8.3956 8.0448 8.0448 10.0352 10.0352 10.0398 10.0398 10.0663 10.0663 11.2418 11.2418 11.2483 11.2483 11.6443 11.6443 12.2192 12.2192 12.7042 12.7042 12.8332 12.8332 13.5888 13.5888 13.9682 13.9682 14.1174 14.1174 14.1984 14.1984 14.4031 14.4031 14.4929 14.4929 14.6527 14.6527 14.7167 14.7167 14.7399 14.7399 15.1078 15.1078 15.3441 15.3441 15.6440 15.6440 15.6763 15.6763 15.8542 15.8542 15.8834 15.8834 16.2580 16.2580 16.7410 16.7410 16.8862 16.8862 17.0789 17.0789 17.1457 17.1457 17.5219 17.5219 17.6034 17.6034 17.8557 17.8557 17.9389 17.9389 18.1936 18.1936 18.2959 18.2959 18.3616 18.3616 18.4350 18.4350 18.4759 18.4759 18.4853 18.4853 19.2354 19.2354 19.5305 19.5305 20.5232 20.5232 21.4364 21.4364 21.4721 21.4721 21.6088 21.6088 21.6307 21.6307 21.7908 21.7908 22.6372 22.6372 22.8289 22.8289 23.1257 23.1257 23.2522 23.2522 23.6836 23.6836 23.7259 23.7259 23.9146 23.9146 25.1736 25.1736 25.2143 25.2143 25.6411 25.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9277 ( 8482 PWs) bands (ev): -72.2095 -72.2095 -72.2081 -72.2081 -72.2081 -72.2081 -72.2056 -72.2056 -72.2056 -72.2056 -72.2043 -72.2043 -41.6905 -41.6905 -41.6905 -41.6905 -39.0940 -39.0940 -39.0901 -39.0901 -39.0898 -39.0898 -39.0827 -39.0827 -39.0827 -39.0827 -39.0768 -39.0768 -25.7476 -25.7476 -25.7310 -25.7310 -25.6883 -25.6883 -25.6608 -25.6608 -25.6530 -25.6530 -25.6365 -25.6365 -25.5994 -25.5994 -25.5646 -25.5646 -25.5634 -25.5634 -25.5370 -25.5370 -25.4953 -25.4953 -25.4950 -25.4950 -16.0657 -16.0657 -16.0655 -16.0655 -8.4490 -8.4490 -8.4478 -8.4478 -8.3952 -8.3952 -8.3906 -8.3906 9.1832 9.1832 10.4857 10.4857 10.5133 10.5133 10.5233 10.5233 10.6100 10.6100 10.9737 10.9737 10.9963 10.9963 11.3735 11.3735 13.1476 13.1476 13.2225 13.2225 13.5828 13.5828 13.6567 13.6567 14.0848 14.0848 14.2449 14.2449 14.7502 14.7502 14.9329 14.9329 14.9685 14.9685 15.0814 15.0814 15.2126 15.2126 15.5502 15.5502 15.6836 15.6836 15.9002 15.9002 15.9598 15.9598 15.9679 15.9679 16.1421 16.1421 16.1535 16.1535 16.5335 16.5335 16.5550 16.5550 16.7133 16.7133 16.8344 16.8344 17.0756 17.0756 17.3341 17.3341 17.7513 17.7513 17.7513 17.7513 17.7843 17.7843 18.0485 18.0485 18.1957 18.1957 18.3249 18.3249 18.3675 18.3675 18.4615 18.4615 18.6328 18.6328 18.7207 18.7207 21.0049 21.0049 21.3337 21.3337 21.7346 21.7346 21.7720 21.7720 21.9187 21.9187 21.9830 21.9830 22.8491 22.8491 22.8729 22.8729 23.1642 23.1642 23.2006 23.2006 23.2453 23.2453 23.4174 23.4174 24.0865 24.0865 25.0081 25.0081 25.0292 25.0292 25.2391 25.2392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8408 PWs) bands (ev): -72.2188 -72.2188 -72.2130 -72.2130 -72.2130 -72.2130 -72.2015 -72.2015 -72.2015 -72.2015 -72.1957 -72.1957 -41.6962 -41.6962 -41.6962 -41.6962 -39.1187 -39.1187 -39.1015 -39.1015 -39.0999 -39.0999 -39.0658 -39.0658 -39.0643 -39.0643 -39.0457 -39.0457 -25.7380 -25.7380 -25.7167 -25.7167 -25.7132 -25.7132 -25.6615 -25.6615 -25.6476 -25.6476 -25.6237 -25.6237 -25.5629 -25.5629 -25.5557 -25.5557 -25.5236 -25.5236 -25.5213 -25.5213 -25.4927 -25.4927 -25.4835 -25.4835 -16.0426 -16.0426 -16.0423 -16.0423 -8.4288 -8.4288 -8.4147 -8.4147 -8.3057 -8.3057 -8.3006 -8.3006 7.2504 7.2504 8.9318 8.9318 9.4404 9.4404 9.5097 9.5097 11.0588 11.0588 11.0804 11.0804 12.1073 12.1073 12.5134 12.5134 13.1297 13.1297 13.2942 13.2942 13.4190 13.4190 13.5873 13.5873 13.6587 13.6587 13.8979 13.8979 14.0173 14.0173 14.3018 14.3018 14.8279 14.8279 15.1104 15.1104 15.1319 15.1319 15.3762 15.3762 15.4489 15.4489 15.6809 15.6809 15.8115 15.8115 15.9951 15.9951 16.1154 16.1154 16.5093 16.5093 16.5637 16.5637 16.8324 16.8324 17.0100 17.0100 17.1718 17.1718 17.3619 17.3619 17.4321 17.4321 17.5624 17.5624 17.6989 17.6989 18.1394 18.1394 18.3151 18.3151 18.4410 18.4410 18.5837 18.5837 18.7629 18.7629 18.9892 18.9892 19.7406 19.7406 19.9949 19.9949 20.3591 20.3591 20.7854 20.7854 21.3869 21.3869 21.9224 21.9224 21.9790 21.9790 22.0908 22.0908 22.3320 22.3320 22.4165 22.4165 23.0785 23.0785 23.4258 23.4258 23.9806 23.9806 24.1448 24.1448 24.7524 24.7524 25.0683 25.0683 25.1528 25.1528 25.3585 25.3585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3092 ( 8418 PWs) bands (ev): -72.2176 -72.2176 -72.2124 -72.2124 -72.2123 -72.2123 -72.2020 -72.2020 -72.2020 -72.2020 -72.1968 -72.1968 -41.6951 -41.6951 -41.6950 -41.6950 -39.1158 -39.1158 -39.1003 -39.1003 -39.0989 -39.0989 -39.0682 -39.0682 -39.0668 -39.0668 -39.0499 -39.0499 -25.7506 -25.7506 -25.7144 -25.7144 -25.6896 -25.6896 -25.6805 -25.6805 -25.6423 -25.6423 -25.6100 -25.6100 -25.5984 -25.5984 -25.5513 -25.5513 -25.5249 -25.5249 -25.5164 -25.5164 -25.5091 -25.5091 -25.4789 -25.4789 -16.0471 -16.0471 -16.0468 -16.0468 -8.4227 -8.4227 -8.4095 -8.4095 -8.3347 -8.3347 -8.3303 -8.3303 7.5088 7.5088 9.1107 9.1107 9.5876 9.5876 9.6466 9.6466 11.2341 11.2341 11.2743 11.2743 12.1260 12.1260 12.7146 12.7146 12.9021 12.9021 13.1378 13.1378 13.2747 13.2747 13.6532 13.6532 13.7710 13.7710 13.9341 13.9341 14.1299 14.1299 14.2315 14.2315 14.7669 14.7669 14.8943 14.8943 14.9840 14.9840 15.1708 15.1708 15.3683 15.3683 15.5654 15.5654 15.7104 15.7104 15.9041 15.9041 15.9992 15.9992 16.5376 16.5376 16.6338 16.6338 16.8809 16.8809 17.0383 17.0383 17.1407 17.1407 17.3856 17.3856 17.5549 17.5549 17.7300 17.7300 17.9472 17.9472 18.0570 18.0570 18.2982 18.2982 18.4250 18.4250 18.6714 18.6714 18.8558 18.8558 18.8926 18.8926 19.5475 19.5475 19.8462 19.8462 20.2709 20.2709 21.2386 21.2386 21.4768 21.4768 21.5721 21.5721 21.7973 21.7973 22.0515 22.0515 22.3213 22.3213 22.7522 22.7522 23.2504 23.2504 23.4996 23.4996 23.9749 23.9749 24.2609 24.2609 24.5401 24.5401 25.0082 25.0082 25.1615 25.1615 25.2585 25.2585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6185 ( 8438 PWs) bands (ev): -72.2142 -72.2142 -72.2106 -72.2106 -72.2105 -72.2105 -72.2034 -72.2034 -72.2034 -72.2034 -72.1998 -72.1998 -41.6925 -41.6925 -41.6925 -41.6925 -39.1072 -39.1072 -39.0965 -39.0965 -39.0957 -39.0957 -39.0744 -39.0744 -39.0735 -39.0735 -39.0615 -39.0615 -25.7558 -25.7558 -25.7084 -25.7084 -25.7063 -25.7063 -25.6563 -25.6563 -25.6392 -25.6392 -25.6244 -25.6244 -25.6092 -25.6092 -25.5751 -25.5751 -25.5439 -25.5439 -25.5153 -25.5153 -25.5035 -25.5035 -25.4877 -25.4877 -16.0574 -16.0574 -16.0571 -16.0571 -8.4091 -8.4091 -8.4003 -8.4003 -8.3977 -8.3977 -8.3941 -8.3941 8.2369 8.2369 9.5975 9.5975 9.9671 9.9671 10.0216 10.0216 11.4136 11.4136 11.5291 11.5291 11.7291 11.7291 12.2350 12.2350 12.6722 12.6722 12.9905 12.9905 13.2568 13.2568 13.8542 13.8542 14.0311 14.0311 14.1439 14.1439 14.3836 14.3836 14.5084 14.5084 14.6757 14.6757 14.8639 14.8639 14.9558 14.9558 15.2139 15.2139 15.2953 15.2953 15.5248 15.5248 15.7956 15.7956 15.8829 15.8829 15.9836 15.9836 16.2287 16.2287 16.4325 16.4325 16.6511 16.6511 16.9132 16.9132 17.1072 17.1072 17.2834 17.2834 17.5946 17.5946 17.7473 17.7473 17.8924 17.8924 18.0396 18.0396 18.2143 18.2143 18.5307 18.5307 18.6254 18.6254 18.7681 18.7681 19.0086 19.0086 19.2790 19.2790 19.5742 19.5742 20.7951 20.7951 21.2361 21.2361 21.3652 21.3652 21.5253 21.5253 21.7564 21.7564 21.9472 21.9472 22.5716 22.5716 22.7962 22.7962 22.9996 22.9996 23.2270 23.2270 23.8411 23.8411 24.0079 24.0079 24.3044 24.3044 24.8499 24.8499 25.2151 25.2151 25.4642 25.4643 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 0.9840 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9277 ( 8454 PWs) bands (ev): -72.2094 -72.2094 -72.2081 -72.2081 -72.2081 -72.2081 -72.2055 -72.2055 -72.2055 -72.2055 -72.2043 -72.2043 -41.6905 -41.6905 -41.6905 -41.6905 -39.0941 -39.0941 -39.0901 -39.0901 -39.0897 -39.0897 -39.0826 -39.0826 -39.0823 -39.0823 -39.0770 -39.0770 -25.7466 -25.7466 -25.7297 -25.7297 -25.6898 -25.6898 -25.6624 -25.6624 -25.6531 -25.6531 -25.6369 -25.6369 -25.5984 -25.5984 -25.5651 -25.5651 -25.5621 -25.5621 -25.5365 -25.5365 -25.4960 -25.4960 -25.4951 -25.4951 -16.0656 -16.0656 -16.0655 -16.0655 -8.4490 -8.4490 -8.4481 -8.4481 -8.3945 -8.3945 -8.3909 -8.3909 9.3048 9.3048 10.2691 10.2691 10.3316 10.3316 10.5386 10.5386 10.7381 10.7381 11.0287 11.0287 11.2059 11.2059 11.4008 11.4008 12.9202 12.9202 13.1332 13.1332 13.3937 13.3937 13.7868 13.7868 14.3088 14.3088 14.5011 14.5011 14.6828 14.6828 14.7651 14.7651 14.8857 14.8857 15.0124 15.0124 15.1873 15.1873 15.4976 15.4976 15.6016 15.6016 15.7523 15.7523 15.9026 15.9026 16.0230 16.0230 16.0673 16.0673 16.1182 16.1182 16.3629 16.3629 16.4833 16.4833 16.7195 16.7195 16.9255 16.9255 17.2313 17.2313 17.3997 17.3997 17.6488 17.6488 17.8746 17.8746 18.0045 18.0045 18.1610 18.1610 18.3129 18.3129 18.3532 18.3532 18.4805 18.4805 18.6396 18.6396 18.7226 18.7226 18.9810 18.9810 20.8791 20.8791 20.9876 20.9876 21.4909 21.4909 21.7186 21.7186 21.8903 21.8903 22.0492 22.0492 22.5240 22.5240 22.6520 22.6520 22.9826 22.9826 23.1989 23.1989 23.5076 23.5076 23.8935 23.8935 24.2607 24.2607 24.7685 24.7685 25.2402 25.2402 25.3384 25.3384 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 0.1133 0.1133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8424 PWs) bands (ev): -72.2188 -72.2188 -72.2131 -72.2131 -72.2130 -72.2130 -72.2015 -72.2015 -72.2014 -72.2014 -72.1958 -72.1958 -41.6962 -41.6962 -41.6962 -41.6962 -39.1183 -39.1183 -39.1022 -39.1022 -39.1003 -39.1003 -39.0653 -39.0653 -39.0637 -39.0637 -39.0462 -39.0462 -25.7401 -25.7401 -25.7160 -25.7160 -25.7105 -25.7105 -25.6644 -25.6644 -25.6499 -25.6499 -25.6204 -25.6204 -25.5642 -25.5642 -25.5531 -25.5531 -25.5237 -25.5237 -25.5216 -25.5216 -25.4917 -25.4917 -25.4848 -25.4848 -16.0425 -16.0425 -16.0424 -16.0424 -8.4252 -8.4252 -8.4190 -8.4190 -8.3042 -8.3042 -8.3020 -8.3020 7.7920 7.7920 8.1352 8.1352 9.3431 9.3431 9.4578 9.4578 11.2547 11.2547 11.3794 11.3794 12.2480 12.2480 12.7088 12.7088 12.7594 12.7594 13.1451 13.1451 13.3398 13.3398 13.5250 13.5250 13.6437 13.6437 13.9527 13.9527 14.2756 14.2756 14.4490 14.4490 15.0159 15.0159 15.1739 15.1739 15.1801 15.1801 15.3593 15.3593 15.3844 15.3844 15.4942 15.4942 15.5753 15.5753 15.7466 15.7466 16.4691 16.4691 16.5743 16.5743 16.7480 16.7480 16.7713 16.7713 16.8776 16.8776 17.0561 17.0561 17.3299 17.3299 17.5508 17.5508 17.6380 17.6380 17.7551 17.7551 17.9077 17.9077 17.9115 17.9115 18.4474 18.4474 18.4923 18.4923 18.7778 18.7778 19.1419 19.1419 19.8466 19.8466 19.8677 19.8677 20.1761 20.1761 21.0506 21.0506 21.3148 21.3148 21.9270 21.9270 21.9764 21.9764 22.1898 22.1898 22.7036 22.7036 22.7169 22.7169 22.9909 22.9909 23.6511 23.6511 23.6779 23.6779 23.9486 23.9486 24.7554 24.7554 24.9723 24.9723 25.0494 25.0494 25.2530 25.2530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3092 ( 8432 PWs) bands (ev): -72.2176 -72.2176 -72.2125 -72.2125 -72.2124 -72.2124 -72.2020 -72.2020 -72.2019 -72.2019 -72.1968 -72.1968 -41.6951 -41.6951 -41.6950 -41.6950 -39.1155 -39.1155 -39.1009 -39.1009 -39.0992 -39.0992 -39.0677 -39.0677 -39.0663 -39.0663 -39.0505 -39.0505 -25.7515 -25.7515 -25.7139 -25.7139 -25.6887 -25.6887 -25.6811 -25.6811 -25.6442 -25.6442 -25.6081 -25.6081 -25.5978 -25.5978 -25.5520 -25.5520 -25.5248 -25.5248 -25.5169 -25.5169 -25.5089 -25.5089 -25.4788 -25.4788 -16.0471 -16.0471 -16.0469 -16.0469 -8.4197 -8.4197 -8.4131 -8.4131 -8.3335 -8.3335 -8.3314 -8.3314 8.0087 8.0087 8.3746 8.3746 9.4988 9.4988 9.6017 9.6017 11.4067 11.4067 11.5819 11.5819 12.2870 12.2870 12.6566 12.6566 12.9381 12.9381 13.0276 13.0276 13.3265 13.3265 13.5127 13.5127 13.6337 13.6337 13.8637 13.8637 14.2726 14.2726 14.3824 14.3824 14.7122 14.7122 14.8286 14.8286 14.9704 14.9704 15.2536 15.2536 15.3963 15.3963 15.5813 15.5813 15.7753 15.7753 15.9754 15.9754 16.1830 16.1830 16.3741 16.3741 16.4972 16.4972 16.7266 16.7266 16.9748 16.9748 17.0963 17.0963 17.2585 17.2585 17.5155 17.5155 17.6419 17.6419 17.9529 17.9529 18.1287 18.1287 18.2103 18.2103 18.3494 18.3494 18.5467 18.5467 18.6287 18.6287 19.2610 19.2610 19.6354 19.6354 20.0603 20.0603 20.5473 20.5473 20.8592 20.8592 21.4401 21.4401 21.8312 21.8312 21.9154 21.9154 22.0734 22.0734 22.3058 22.3058 23.1339 23.1339 23.1891 23.1891 23.3699 23.3699 24.1799 24.1799 24.3491 24.3491 24.7906 24.7906 24.9088 24.9088 25.1858 25.1858 25.3521 25.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3552 0.3552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6185 ( 8464 PWs) bands (ev): -72.2142 -72.2142 -72.2107 -72.2107 -72.2106 -72.2106 -72.2034 -72.2034 -72.2033 -72.2033 -72.1998 -72.1998 -41.6925 -41.6925 -41.6925 -41.6925 -39.1071 -39.1071 -39.0969 -39.0969 -39.0959 -39.0959 -39.0741 -39.0741 -39.0731 -39.0731 -39.0619 -39.0619 -25.7558 -25.7558 -25.7083 -25.7083 -25.7066 -25.7066 -25.6555 -25.6555 -25.6401 -25.6401 -25.6241 -25.6241 -25.6083 -25.6083 -25.5760 -25.5760 -25.5447 -25.5447 -25.5148 -25.5148 -25.5036 -25.5036 -25.4874 -25.4874 -16.0573 -16.0573 -16.0572 -16.0572 -8.4088 -8.4088 -8.4016 -8.4016 -8.3976 -8.3976 -8.3936 -8.3936 8.6168 8.6168 9.0366 9.0366 9.8983 9.8983 9.9969 9.9969 11.5776 11.5776 11.7755 11.7755 11.9519 11.9519 12.0199 12.0199 12.6302 12.6302 13.0964 13.0964 13.3142 13.3142 13.6019 13.6019 13.8947 13.8947 14.0969 14.0969 14.3987 14.3987 14.5114 14.5114 14.6377 14.6377 14.8890 14.8890 15.1760 15.1760 15.2667 15.2667 15.3645 15.3645 15.6761 15.6761 15.7078 15.7078 15.9178 15.9178 15.9879 15.9879 16.0844 16.0844 16.2621 16.2621 16.4878 16.4878 16.7005 16.7005 16.9851 16.9851 17.1716 17.1716 17.5682 17.5682 17.7705 17.7705 17.9114 17.9114 18.0087 18.0087 18.2051 18.2051 18.6799 18.6799 18.8361 18.8361 18.9787 18.9787 19.1378 19.1378 19.2493 19.2493 19.8158 19.8158 20.8465 20.8465 21.1798 21.1798 21.2760 21.2760 21.3430 21.3430 22.0435 22.0435 22.2552 22.2552 22.3167 22.3167 22.7436 22.7436 22.9869 22.9869 23.1312 23.1312 23.9250 23.9250 24.2925 24.2925 24.6179 24.6179 24.7970 24.7970 25.1159 25.1159 25.4258 25.4258 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 0.5841 0.5841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9277 ( 8440 PWs) bands (ev): -72.2094 -72.2094 -72.2081 -72.2081 -72.2081 -72.2081 -72.2055 -72.2055 -72.2055 -72.2055 -72.2043 -72.2043 -41.6905 -41.6905 -41.6905 -41.6905 -39.0941 -39.0941 -39.0902 -39.0902 -39.0897 -39.0897 -39.0825 -39.0825 -39.0819 -39.0819 -39.0773 -39.0773 -25.7456 -25.7456 -25.7283 -25.7283 -25.6914 -25.6914 -25.6637 -25.6637 -25.6535 -25.6535 -25.6374 -25.6374 -25.5973 -25.5973 -25.5648 -25.5648 -25.5615 -25.5615 -25.5360 -25.5360 -25.4967 -25.4967 -25.4952 -25.4952 -16.0656 -16.0656 -16.0655 -16.0655 -8.4490 -8.4490 -8.4484 -8.4484 -8.3936 -8.3936 -8.3915 -8.3915 9.5046 9.5046 9.9731 9.9731 10.2560 10.2560 10.5410 10.5410 10.9123 10.9123 11.0047 11.0047 11.3596 11.3596 11.4429 11.4429 12.6884 12.6884 12.8781 12.8781 13.7680 13.7680 13.9787 13.9787 14.2218 14.2218 14.3885 14.3885 14.5075 14.5075 14.7179 14.7179 14.8454 14.8454 15.0325 15.0325 15.2902 15.2902 15.3625 15.3625 15.5805 15.5805 15.6654 15.6654 15.8190 15.8190 15.9081 15.9081 16.0038 16.0038 16.0505 16.0505 16.2349 16.2349 16.3730 16.3730 16.9805 16.9805 17.0914 17.0914 17.2539 17.2539 17.6374 17.6374 17.7216 17.7216 17.9267 17.9267 17.9923 17.9923 18.1939 18.1939 18.3314 18.3314 18.4996 18.4996 18.6529 18.6529 18.7214 18.7214 18.8491 18.8491 19.2015 19.2015 20.5893 20.5893 20.6796 20.6796 21.3817 21.3817 21.6758 21.6758 22.0153 22.0153 22.1055 22.1055 22.3436 22.3436 22.4330 22.4330 22.9098 22.9098 23.1340 23.1340 23.5282 23.5282 24.0778 24.0778 24.5643 24.5643 24.7615 24.7615 25.3158 25.3158 25.4452 25.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8435 PWs) bands (ev): -72.2188 -72.2188 -72.2131 -72.2131 -72.2130 -72.2130 -72.2015 -72.2015 -72.2014 -72.2014 -72.1958 -72.1958 -41.6962 -41.6962 -41.6962 -41.6962 -39.1183 -39.1183 -39.1022 -39.1022 -39.1004 -39.1004 -39.0651 -39.0651 -39.0639 -39.0639 -39.0462 -39.0462 -25.7402 -25.7402 -25.7152 -25.7152 -25.7114 -25.7114 -25.6641 -25.6641 -25.6503 -25.6503 -25.6203 -25.6203 -25.5642 -25.5642 -25.5531 -25.5531 -25.5245 -25.5245 -25.5209 -25.5209 -25.4917 -25.4917 -25.4848 -25.4848 -16.0425 -16.0425 -16.0424 -16.0424 -8.4253 -8.4253 -8.4190 -8.4190 -8.3043 -8.3043 -8.3020 -8.3020 7.6937 7.6937 8.5151 8.5151 8.7354 8.7354 9.7975 9.7975 11.2042 11.2042 11.5129 11.5129 12.1315 12.1315 12.6170 12.6170 12.9501 12.9501 13.1002 13.1002 13.3550 13.3550 13.4530 13.4530 13.6273 13.6273 13.9965 13.9965 14.2518 14.2518 14.4420 14.4420 15.0042 15.0042 15.1025 15.1025 15.1770 15.1770 15.2542 15.2542 15.4163 15.4163 15.5391 15.5391 15.6721 15.6721 15.8334 15.8334 16.4093 16.4093 16.5647 16.5647 16.6726 16.6726 16.8751 16.8751 17.0195 17.0195 17.2218 17.2218 17.3122 17.3122 17.4519 17.4519 17.5107 17.5107 17.7177 17.7177 17.8984 17.8984 18.0486 18.0486 18.2007 18.2007 18.2859 18.2859 18.9295 18.9295 19.1654 19.1654 19.7305 19.7305 20.0973 20.0973 20.4231 20.4231 20.8866 20.8866 21.5571 21.5571 21.7996 21.7996 21.8623 21.8623 22.0018 22.0018 22.4085 22.4085 22.8980 22.8980 23.0168 23.0168 23.7473 23.7473 23.8633 23.8633 23.9984 23.9984 24.7836 24.7836 24.9612 24.9612 25.0537 25.0537 25.2076 25.2076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0687 0.0687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3092 ( 8438 PWs) bands (ev): -72.2176 -72.2176 -72.2124 -72.2124 -72.2124 -72.2124 -72.2020 -72.2020 -72.2019 -72.2019 -72.1968 -72.1968 -41.6951 -41.6951 -41.6950 -41.6950 -39.1155 -39.1155 -39.1009 -39.1009 -39.0993 -39.0993 -39.0675 -39.0675 -39.0664 -39.0664 -39.0504 -39.0504 -25.7515 -25.7515 -25.7139 -25.7139 -25.6887 -25.6887 -25.6810 -25.6810 -25.6443 -25.6443 -25.6082 -25.6082 -25.5978 -25.5978 -25.5520 -25.5520 -25.5249 -25.5249 -25.5166 -25.5166 -25.5090 -25.5090 -25.4788 -25.4788 -16.0471 -16.0471 -16.0469 -16.0469 -8.4198 -8.4198 -8.4131 -8.4131 -8.3335 -8.3335 -8.3314 -8.3314 7.9244 7.9244 8.7187 8.7187 8.9364 8.9364 9.9142 9.9142 11.3649 11.3649 11.6923 11.6923 12.1949 12.1949 12.7663 12.7663 12.9214 12.9214 13.0035 13.0035 13.2535 13.2535 13.4756 13.4756 13.5693 13.5693 14.0383 14.0383 14.1280 14.1280 14.4500 14.4500 14.7293 14.7293 14.8310 14.8310 15.0165 15.0165 15.1319 15.1319 15.4494 15.4494 15.6433 15.6433 15.7871 15.7871 15.9104 15.9104 16.0971 16.0971 16.4108 16.4108 16.5634 16.5634 16.7735 16.7735 16.9393 16.9393 17.1347 17.1347 17.3520 17.3520 17.5137 17.5137 17.6541 17.6541 17.8937 17.8937 17.9863 17.9863 18.1031 18.1031 18.3655 18.3655 18.5585 18.5585 18.7230 18.7230 19.1813 19.1813 19.7907 19.7907 20.1552 20.1552 20.4010 20.4010 20.9662 20.9662 21.4768 21.4768 21.6418 21.6418 21.8783 21.8783 22.1215 22.1215 22.2513 22.2513 22.9736 22.9736 23.3223 23.3223 23.6621 23.6621 24.1510 24.1510 24.3476 24.3476 24.6081 24.6081 24.8100 24.8100 25.1652 25.1652 25.3235 25.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6185 ( 8448 PWs) bands (ev): -72.2142 -72.2142 -72.2106 -72.2106 -72.2106 -72.2106 -72.2034 -72.2034 -72.2033 -72.2033 -72.1998 -72.1998 -41.6925 -41.6925 -41.6925 -41.6925 -39.1071 -39.1071 -39.0968 -39.0968 -39.0959 -39.0959 -39.0740 -39.0740 -39.0731 -39.0731 -39.0620 -39.0620 -25.7558 -25.7558 -25.7083 -25.7083 -25.7066 -25.7066 -25.6556 -25.6556 -25.6399 -25.6399 -25.6242 -25.6242 -25.6082 -25.6082 -25.5760 -25.5760 -25.5447 -25.5447 -25.5148 -25.5148 -25.5036 -25.5036 -25.4874 -25.4874 -16.0573 -16.0573 -16.0572 -16.0572 -8.4088 -8.4088 -8.4016 -8.4016 -8.3976 -8.3976 -8.3935 -8.3935 8.5669 8.5669 9.2839 9.2839 9.4834 9.4834 10.2138 10.2138 11.5788 11.5788 11.7857 11.7857 11.8624 11.8624 12.1327 12.1327 12.7036 12.7036 13.0460 13.0460 13.2807 13.2807 13.5606 13.5606 13.6955 13.6955 14.3311 14.3311 14.4242 14.4242 14.4980 14.4980 14.6923 14.6923 14.8120 14.8120 15.2217 15.2217 15.3170 15.3170 15.3974 15.3974 15.6008 15.6008 15.6918 15.6918 15.8666 15.8666 15.9243 15.9243 16.0294 16.0294 16.1793 16.1793 16.5810 16.5810 16.7584 16.7584 17.0507 17.0507 17.2894 17.2894 17.5481 17.5481 17.7593 17.7593 17.8551 17.8551 18.0713 18.0713 18.2274 18.2274 18.5309 18.5309 18.8087 18.8087 18.9405 18.9405 19.1065 19.1065 19.3924 19.3924 19.7168 19.7168 20.9189 20.9189 21.1590 21.1590 21.3156 21.3156 21.5850 21.5850 21.7883 21.7883 22.0757 22.0757 22.4438 22.4438 22.8961 22.8961 22.9791 22.9791 23.0919 23.0919 23.9521 23.9521 24.2353 24.2353 24.4731 24.4731 24.7104 24.7104 25.3218 25.3218 25.4330 25.4330 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 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9277 ( 8449 PWs) bands (ev): -72.2094 -72.2094 -72.2081 -72.2081 -72.2081 -72.2081 -72.2055 -72.2055 -72.2055 -72.2055 -72.2043 -72.2043 -41.6905 -41.6905 -41.6905 -41.6905 -39.0942 -39.0942 -39.0901 -39.0901 -39.0898 -39.0898 -39.0823 -39.0823 -39.0820 -39.0820 -39.0773 -39.0773 -25.7457 -25.7457 -25.7283 -25.7283 -25.6914 -25.6914 -25.6636 -25.6636 -25.6538 -25.6538 -25.6374 -25.6374 -25.5973 -25.5973 -25.5643 -25.5643 -25.5621 -25.5621 -25.5358 -25.5358 -25.4977 -25.4977 -25.4944 -25.4944 -16.0656 -16.0656 -16.0655 -16.0655 -8.4490 -8.4490 -8.4484 -8.4484 -8.3937 -8.3936 -8.3915 -8.3915 9.4886 9.4886 10.0865 10.0865 10.2410 10.2410 10.3669 10.3669 10.9695 10.9695 11.0959 11.0959 11.2667 11.2667 11.4837 11.4837 12.7298 12.7298 12.8527 12.8527 13.6677 13.6677 14.0113 14.0113 14.2615 14.2615 14.4133 14.4133 14.5939 14.5939 14.6594 14.6594 14.8232 14.8232 15.0613 15.0613 15.2630 15.2630 15.3528 15.3528 15.5552 15.5552 15.6495 15.6495 15.7956 15.7956 15.8913 15.8913 16.0223 16.0223 16.0707 16.0707 16.2065 16.2065 16.3164 16.3164 16.9971 16.9971 17.1594 17.1594 17.3851 17.3851 17.5968 17.5968 17.7254 17.7254 17.9636 17.9636 18.0532 18.0532 18.2283 18.2283 18.3068 18.3068 18.4565 18.4565 18.6423 18.6423 18.7051 18.7051 18.7883 18.7883 19.0674 19.0674 20.5500 20.5500 20.7989 20.7989 21.5210 21.5210 21.6216 21.6216 21.8418 21.8418 22.0645 22.0645 22.3546 22.3546 22.7495 22.7495 22.7935 22.7935 23.0852 23.0852 23.6674 23.6674 24.0060 24.0060 24.4992 24.4992 24.7525 24.7525 25.1523 25.1523 25.4075 25.4075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9790 0.9790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 20.8511 ev ! total energy = -1652.99661132 Ry Harris-Foulkes estimate = -1652.99661131 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -343.90624649 Ry hartree contribution = 260.45970571 Ry xc contribution = -336.87647777 Ry ewald contribution = -1232.67329414 Ry smearing contrib. (-TS) = -0.00029861 Ry convergence has been achieved in 9 iterations Writing output data file HfB4Ir3.save init_run : 4.78s CPU 4.89s WALL ( 1 calls) electrons : 137.94s CPU 139.12s WALL ( 1 calls) Called by init_run: wfcinit : 4.25s CPU 4.30s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 121.94s CPU 122.92s WALL ( 10 calls) sum_band : 14.47s CPU 14.64s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 1.49s CPU 1.51s WALL ( 10 calls) mix_rho : 0.05s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.26s WALL ( 336 calls) cegterg : 118.04s CPU 118.96s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.93s CPU 1.92s WALL ( 160 calls) addusdens : 0.96s CPU 0.97s WALL ( 10 calls) Called by *egterg: h_psi : 56.50s CPU 57.04s WALL ( 650 calls) s_psi : 17.20s CPU 17.28s WALL ( 650 calls) g_psi : 0.14s CPU 0.13s WALL ( 474 calls) cdiaghg : 31.83s CPU 32.23s WALL ( 618 calls) cegterg:over : 5.68s CPU 5.68s WALL ( 474 calls) cegterg:upda : 4.16s CPU 4.19s WALL ( 474 calls) cegterg:last : 1.86s CPU 1.86s WALL ( 160 calls) cdiaghg:chol : 2.05s CPU 2.11s WALL ( 618 calls) cdiaghg:inve : 1.57s CPU 1.64s WALL ( 618 calls) cdiaghg:para : 2.97s CPU 2.93s WALL ( 1236 calls) Called by h_psi: h_psi:vloc : 40.57s CPU 41.05s WALL ( 650 calls) h_psi:vnl : 15.62s CPU 15.66s WALL ( 650 calls) add_vuspsi : 8.10s CPU 8.14s WALL ( 650 calls) General routines calbec : 10.30s CPU 10.32s WALL ( 810 calls) fft : 0.16s CPU 0.19s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 44.22s CPU 44.80s WALL ( 361088 calls) interpolate : 0.06s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 15.56s CPU 15.88s WALL ( 361472 calls) PWSCF : 2m28.73s CPU 2m31.86s WALL This run was terminated on: 13:48:14 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=