Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:25:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 11 7 2 1849 827 126 Max 12 8 3 1904 871 151 Sum 859 511 151 135855 61399 10005 bravais-lattice index = 14 lattice parameter (alat) = 6.1945 a.u. unit-cell volume = 1362.7142 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 48.0000 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)= 6.194522 celldm(2)= 1.000000 celldm(3)= 6.619890 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 6.619890 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.151060 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 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 ) ( 3.3099451 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.3099451 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.3099451 ) 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 ) ( 3.3099451 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.3099451 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.3099451 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.3099451 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.3099451 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.3099451 ) 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 ) ( 3.3099451 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.3099451 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.3099451 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0503533), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0503533), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0503533), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0503533), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0503533), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0503533), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0503533), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0503533), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0503533), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0503533), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 135855 G-vectors FFT dimensions: ( 36, 36, 240) Smooth grid: 61399 G-vectors FFT dimensions: ( 27, 27, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 228, 118) NL pseudopotentials 0.79 Mb ( 114, 452) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1896) G-vector shells 0.01 Mb ( 846) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.64 Mb ( 228, 472) Each subspace H/S matrix 0.09 Mb ( 78, 78) Each matrix 1.63 Mb ( 452, 2, 118) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 97.97884, renormalised to 98.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 49.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 17.5 secs total energy = -628.86447604 Ry Harris-Foulkes estimate = -632.28757070 Ry estimated scf accuracy < 4.74748420 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-03, avg # of iterations = 3.6 total cpu time spent up to now is 28.8 secs total energy = -629.71694242 Ry Harris-Foulkes estimate = -632.33882277 Ry estimated scf accuracy < 5.52121128 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-03, avg # of iterations = 3.6 total cpu time spent up to now is 39.2 secs total energy = -630.61947672 Ry Harris-Foulkes estimate = -631.27909062 Ry estimated scf accuracy < 2.74091919 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 2.9 total cpu time spent up to now is 47.6 secs total energy = -630.95235304 Ry Harris-Foulkes estimate = -630.97268509 Ry estimated scf accuracy < 0.04819987 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-05, avg # of iterations = 10.8 total cpu time spent up to now is 66.3 secs total energy = -630.96531814 Ry Harris-Foulkes estimate = -630.96709864 Ry estimated scf accuracy < 0.00631445 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-06, avg # of iterations = 8.8 total cpu time spent up to now is 82.3 secs total energy = -630.96603820 Ry Harris-Foulkes estimate = -630.96734833 Ry estimated scf accuracy < 0.00418390 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 2.1 total cpu time spent up to now is 90.8 secs total energy = -630.96643130 Ry Harris-Foulkes estimate = -630.96661194 Ry estimated scf accuracy < 0.00058925 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-07, avg # of iterations = 4.5 total cpu time spent up to now is 100.5 secs total energy = -630.96646693 Ry Harris-Foulkes estimate = -630.96649431 Ry estimated scf accuracy < 0.00008292 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-08, avg # of iterations = 3.8 total cpu time spent up to now is 110.6 secs total energy = -630.96648665 Ry Harris-Foulkes estimate = -630.96648787 Ry estimated scf accuracy < 0.00000415 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 2.2 total cpu time spent up to now is 119.0 secs total energy = -630.96648658 Ry Harris-Foulkes estimate = -630.96648714 Ry estimated scf accuracy < 0.00000105 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 129.3 secs total energy = -630.96648692 Ry Harris-Foulkes estimate = -630.96648698 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-10, avg # of iterations = 2.0 total cpu time spent up to now is 137.5 secs total energy = -630.96648692 Ry Harris-Foulkes estimate = -630.96648694 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 148.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7615 PWs) bands (ev): -48.0912 -48.0912 -48.0912 -48.0912 -48.0535 -48.0535 -48.0535 -48.0535 -22.4421 -22.4421 -22.4418 -22.4418 -22.3150 -22.3150 -22.3147 -22.3147 -15.0330 -15.0330 -15.0327 -15.0327 -14.6089 -14.6089 -14.6086 -14.6086 -14.5485 -14.5485 -14.5483 -14.5483 -14.4758 -14.4758 -14.4757 -14.4757 -1.2773 -1.2773 -1.2152 -1.2152 -0.2575 -0.2575 0.1442 0.1442 0.5470 0.5470 1.1686 1.1686 2.3448 2.3448 2.8034 2.8034 5.6292 5.6292 6.4882 6.4882 7.0322 7.0322 8.4163 8.4163 9.4149 9.4149 9.8872 9.8872 9.8973 9.8973 9.9575 9.9575 9.9688 9.9688 10.9711 10.9711 10.9801 10.9801 11.0623 11.0623 11.1864 11.1864 11.2183 11.2183 11.2441 11.2441 11.2557 11.2557 11.4732 11.4732 11.5352 11.5352 11.5479 11.5479 12.4117 12.4117 12.4701 12.4701 12.4907 12.4907 12.5585 12.5585 12.8301 12.8301 14.3111 14.3111 14.4110 14.4110 14.4166 14.4166 14.4266 14.4266 14.6231 14.6231 14.9096 14.9096 15.9384 15.9384 16.0176 16.0177 16.4506 16.4546 16.4748 16.4748 16.4845 16.4856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0504 ( 7590 PWs) bands (ev): -48.0912 -48.0912 -48.0912 -48.0912 -48.0535 -48.0535 -48.0535 -48.0535 -22.4420 -22.4420 -22.4420 -22.4420 -22.3147 -22.3147 -22.3146 -22.3146 -15.0329 -15.0329 -15.0329 -15.0329 -14.6087 -14.6087 -14.6086 -14.6086 -14.5484 -14.5484 -14.5483 -14.5483 -14.4757 -14.4757 -14.4756 -14.4756 -1.2632 -1.2632 -1.2323 -1.2323 -0.1858 -0.1858 -0.0045 -0.0045 0.7376 0.7376 1.0248 1.0248 2.4741 2.4741 2.6987 2.6987 5.7787 5.7787 6.1541 6.1541 7.4388 7.4388 8.0386 8.0386 9.8196 9.8196 9.8897 9.8897 9.8947 9.8947 9.9602 9.9602 9.9659 9.9659 10.5042 10.5042 11.0023 11.0023 11.0126 11.0126 11.0886 11.0886 11.1014 11.1014 11.3680 11.3680 11.3758 11.3758 11.4863 11.4863 11.4976 11.4976 11.9962 11.9962 12.4385 12.4385 12.4565 12.4565 12.4939 12.4939 12.5380 12.5380 12.5900 12.5900 14.3702 14.3702 14.4124 14.4124 14.4152 14.4152 14.4169 14.4169 14.6898 14.6898 14.8382 14.8382 15.9588 15.9588 15.9983 15.9983 16.4508 16.4509 16.4535 16.4765 16.4765 16.4818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1443-0.0000 ( 7614 PWs) bands (ev): -48.0857 -48.0857 -48.0857 -48.0857 -48.0506 -48.0506 -48.0506 -48.0506 -22.4527 -22.4527 -22.4525 -22.4525 -22.3350 -22.3350 -22.3350 -22.3350 -15.0318 -15.0318 -15.0316 -15.0316 -14.6694 -14.6694 -14.6693 -14.6693 -14.5783 -14.5783 -14.5783 -14.5783 -14.5297 -14.5297 -14.5297 -14.5297 -1.0436 -1.0436 -0.9949 -0.9949 0.0236 0.0236 0.3546 0.3546 0.8235 0.8235 1.3499 1.3499 2.4604 2.4604 2.8259 2.8259 5.9180 5.9180 6.5026 6.5026 7.3567 7.3567 8.5334 8.5334 8.8530 8.8530 9.6655 9.6655 9.8171 9.8171 10.0149 10.0149 10.0398 10.0398 10.0600 10.0600 10.2962 10.2962 10.3806 10.3806 10.7204 10.7204 10.8207 10.8207 10.8694 10.8694 11.0112 11.0112 11.0570 11.0570 11.3200 11.3200 11.4676 11.4676 11.4856 11.4856 11.8168 11.8168 11.9239 11.9239 12.0734 12.0734 12.4495 12.4495 13.8226 13.8226 13.9264 13.9264 14.8914 14.8914 14.9816 14.9816 15.0575 15.0575 15.3065 15.3065 16.0275 16.0275 16.1032 16.1032 16.5897 16.5897 16.8200 16.8200 16.8708 16.8708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1443 0.0504 ( 7618 PWs) bands (ev): -48.0857 -48.0857 -48.0857 -48.0857 -48.0506 -48.0506 -48.0506 -48.0506 -22.4526 -22.4526 -22.4525 -22.4525 -22.3350 -22.3350 -22.3350 -22.3350 -15.0317 -15.0317 -15.0317 -15.0317 -14.6694 -14.6694 -14.6693 -14.6693 -14.5783 -14.5783 -14.5783 -14.5783 -14.5297 -14.5297 -14.5297 -14.5297 -1.0323 -1.0323 -1.0081 -1.0081 0.0851 0.0851 0.2388 0.2388 0.9774 0.9774 1.2257 1.2257 2.5646 2.5646 2.7440 2.7440 6.0303 6.0303 6.3040 6.3040 7.6252 7.6252 8.1228 8.1228 9.2162 9.2162 9.5459 9.5459 9.8795 9.8795 10.0149 10.0149 10.0339 10.0339 10.0766 10.0766 10.1692 10.1692 10.3355 10.3355 10.7611 10.7611 10.8660 10.8660 10.8821 10.8821 11.0194 11.0194 11.2147 11.2147 11.2406 11.2406 11.3241 11.3241 11.3904 11.3904 11.9500 11.9500 12.0330 12.0330 12.0781 12.0781 12.3397 12.3397 13.8463 13.8463 13.8975 13.8975 14.9348 14.9348 14.9735 14.9735 15.0958 15.0958 15.2246 15.2246 16.0428 16.0428 16.0786 16.0786 16.6923 16.6923 16.8019 16.8019 16.8874 16.8874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7670 PWs) bands (ev): -48.0720 -48.0720 -48.0720 -48.0720 -48.0439 -48.0439 -48.0439 -48.0439 -22.4773 -22.4773 -22.4771 -22.4771 -22.3860 -22.3860 -22.3859 -22.3859 -15.0391 -15.0391 -15.0389 -15.0389 -14.8269 -14.8269 -14.8268 -14.8268 -14.6986 -14.6986 -14.6985 -14.6985 -14.5770 -14.5770 -14.5770 -14.5770 -0.3853 -0.3853 -0.3646 -0.3646 0.7731 0.7731 0.9337 0.9337 1.5320 1.5320 1.8039 1.8039 2.7002 2.7002 2.8641 2.8641 6.5406 6.5406 6.7299 6.7299 7.6493 7.6493 7.8951 7.8951 8.1709 8.1709 8.3184 8.3184 8.8127 8.8127 8.8981 8.8981 9.1585 9.1585 9.4548 9.4548 9.5311 9.5311 9.7225 9.7225 9.9659 9.9659 10.1062 10.1062 10.2058 10.2058 10.6550 10.6550 10.6630 10.6630 10.7535 10.7535 11.0098 11.0098 11.2089 11.2089 11.3862 11.3862 11.5470 11.5470 11.6471 11.6471 11.8120 11.8120 12.7195 12.7195 12.9428 12.9428 15.3088 15.3088 15.3255 15.3255 15.7601 15.7601 15.8968 15.8968 16.0216 16.0216 16.0579 16.0579 16.8153 16.8153 16.8318 16.8318 17.5024 17.5024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0504 ( 7664 PWs) bands (ev): -48.0720 -48.0720 -48.0720 -48.0720 -48.0439 -48.0439 -48.0439 -48.0439 -22.4772 -22.4772 -22.4772 -22.4772 -22.3859 -22.3859 -22.3859 -22.3859 -15.0390 -15.0390 -15.0390 -15.0390 -14.8268 -14.8268 -14.8268 -14.8268 -14.6985 -14.6985 -14.6985 -14.6985 -14.5770 -14.5770 -14.5770 -14.5770 -0.3803 -0.3803 -0.3700 -0.3700 0.8069 0.8069 0.8854 0.8854 1.6039 1.6039 1.7372 1.7372 2.7463 2.7463 2.8275 2.8275 6.5827 6.5827 6.6764 6.6764 7.7092 7.7092 7.8268 7.8268 8.2279 8.2279 8.3002 8.3002 8.7924 8.7924 8.8334 8.8334 9.2749 9.2749 9.4470 9.4470 9.5344 9.5344 9.6616 9.6616 9.9871 9.9871 10.0451 10.0451 10.3033 10.3033 10.4677 10.4677 10.8130 10.8130 10.8719 10.8719 10.9478 10.9478 11.0793 11.0793 11.4802 11.4802 11.5727 11.5727 11.6440 11.6440 11.7491 11.7491 12.7826 12.7826 12.8930 12.8930 15.3174 15.3174 15.3261 15.3261 15.7884 15.7884 15.8569 15.8569 16.0295 16.0295 16.0473 16.0473 16.8067 16.8067 16.8150 16.8150 17.5833 17.5833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 7662 PWs) bands (ev): -48.0570 -48.0570 -48.0570 -48.0570 -48.0385 -48.0385 -48.0385 -48.0385 -22.4984 -22.4984 -22.4983 -22.4983 -22.4412 -22.4412 -22.4411 -22.4411 -15.0742 -15.0742 -15.0742 -15.0742 -14.9926 -14.9926 -14.9926 -14.9926 -14.7784 -14.7784 -14.7784 -14.7784 -14.6094 -14.6094 -14.6094 -14.6094 0.5424 0.5424 0.5473 0.5473 1.6490 1.6490 1.7092 1.7092 2.1287 2.1287 2.2479 2.2479 2.9901 2.9901 3.0739 3.0739 6.2822 6.2822 6.3800 6.3800 6.3887 6.3887 6.6280 6.6280 7.1794 7.1794 7.5390 7.5390 7.6904 7.6904 8.1560 8.1560 8.9162 8.9162 9.2490 9.2490 9.5850 9.5850 9.7798 9.7798 9.8020 9.8020 9.8592 9.8592 9.9046 9.9046 10.2738 10.2738 10.3438 10.3438 10.3746 10.3746 10.4434 10.4434 10.9742 10.9742 11.2423 11.2423 11.3688 11.3688 11.5131 11.5131 11.6848 11.6848 11.9475 11.9475 12.1978 12.1978 14.7911 14.7911 14.8301 14.8301 15.4264 15.4264 16.0049 16.0049 16.2762 16.2762 17.0104 17.0104 17.2765 17.2766 17.3409 17.3409 17.4367 17.4368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.0504 ( 7678 PWs) bands (ev): -48.0570 -48.0570 -48.0570 -48.0570 -48.0385 -48.0385 -48.0385 -48.0385 -22.4984 -22.4984 -22.4984 -22.4984 -22.4413 -22.4413 -22.4412 -22.4412 -15.0743 -15.0743 -15.0743 -15.0743 -14.9926 -14.9926 -14.9926 -14.9926 -14.7784 -14.7784 -14.7784 -14.7784 -14.6094 -14.6094 -14.6094 -14.6094 0.5436 0.5436 0.5461 0.5461 1.6622 1.6622 1.6920 1.6920 2.1592 2.1592 2.2183 2.2183 3.0125 3.0125 3.0543 3.0543 6.2953 6.2953 6.3306 6.3306 6.4652 6.4652 6.5689 6.5689 7.2556 7.2556 7.4121 7.4121 7.8380 7.8380 8.0451 8.0451 9.0179 9.0179 9.1798 9.1798 9.6093 9.6093 9.6809 9.6809 9.8488 9.8488 9.8687 9.8687 9.9865 9.9865 10.1766 10.1766 10.2953 10.2953 10.3278 10.3278 10.6482 10.6482 10.8650 10.8650 11.2766 11.2766 11.3438 11.3438 11.5566 11.5566 11.6452 11.6452 12.0216 12.0216 12.1440 12.1440 14.8033 14.8033 14.8231 14.8231 15.4968 15.4968 15.7239 15.7239 16.6579 16.6579 17.0383 17.0383 17.2237 17.2238 17.2808 17.2808 17.3784 17.3784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7686 PWs) bands (ev): -48.0498 -48.0498 -48.0498 -48.0498 -48.0373 -48.0373 -48.0373 -48.0373 -22.5038 -22.5038 -22.5036 -22.5036 -22.4680 -22.4680 -22.4680 -22.4680 -15.0897 -15.0897 -15.0897 -15.0897 -15.0737 -15.0737 -15.0736 -15.0736 -14.7914 -14.7914 -14.7912 -14.7912 -14.6248 -14.6248 -14.6248 -14.6248 1.1679 1.1679 1.1813 1.1813 1.9664 1.9664 2.0843 2.0843 2.2023 2.2023 2.3149 2.3149 3.3591 3.3591 3.3768 3.3768 5.5563 5.5563 5.7247 5.7247 5.8172 5.8172 5.9981 5.9981 6.3302 6.3302 7.0191 7.0191 8.2310 8.2310 8.6253 8.6253 8.6615 8.6615 9.0810 9.0810 9.4171 9.4171 9.6314 9.6314 9.6665 9.6665 9.8471 9.8471 9.8901 9.8901 9.9740 9.9740 10.2561 10.2561 10.3312 10.3312 10.3698 10.3698 10.8857 10.8857 11.1663 11.1663 11.3433 11.3433 11.5555 11.5555 11.7259 11.7259 11.7596 11.7596 11.8903 11.8903 14.6121 14.6121 14.6265 14.6265 15.1292 15.1292 15.8762 15.8762 16.2251 16.2251 17.2406 17.2406 17.8206 17.8206 18.0307 18.0310 18.0599 18.0599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0504 ( 7688 PWs) bands (ev): -48.0498 -48.0498 -48.0498 -48.0498 -48.0373 -48.0373 -48.0373 -48.0373 -22.5037 -22.5037 -22.5037 -22.5037 -22.4681 -22.4681 -22.4680 -22.4680 -15.0897 -15.0897 -15.0897 -15.0897 -15.0737 -15.0737 -15.0737 -15.0737 -14.7913 -14.7913 -14.7913 -14.7913 -14.6249 -14.6249 -14.6248 -14.6248 1.1711 1.1711 1.1778 1.1778 1.9879 1.9879 2.0421 2.0421 2.2432 2.2432 2.2948 2.2948 3.3634 3.3634 3.3723 3.3723 5.6045 5.6045 5.6969 5.6969 5.8238 5.8238 5.8850 5.8850 6.5370 6.5370 6.8529 6.8529 8.3896 8.3896 8.5787 8.5787 8.7077 8.7077 8.9028 8.9028 9.4433 9.4433 9.5208 9.5208 9.8083 9.8083 9.8697 9.8697 9.8959 9.8959 10.0447 10.0447 10.1098 10.1098 10.2961 10.2961 10.5512 10.5512 10.7781 10.7781 11.1986 11.1986 11.2854 11.2854 11.6122 11.6122 11.7094 11.7094 11.7893 11.7893 11.8622 11.8622 14.6143 14.6143 14.6217 14.6217 15.2429 15.2429 15.5518 15.5518 16.6151 16.6151 17.0604 17.0604 17.9051 17.9052 18.0026 18.0027 18.0593 18.0594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.2165-0.0000 ( 7645 PWs) bands (ev): -48.0761 -48.0761 -48.0761 -48.0761 -48.0458 -48.0458 -48.0458 -48.0458 -22.4702 -22.4702 -22.4701 -22.4701 -22.3707 -22.3707 -22.3704 -22.3704 -15.0329 -15.0329 -15.0327 -15.0327 -14.7784 -14.7784 -14.7783 -14.7783 -14.6611 -14.6611 -14.6610 -14.6610 -14.5745 -14.5745 -14.5744 -14.5744 -0.5972 -0.5972 -0.5686 -0.5686 0.5400 0.5400 0.7523 0.7523 1.3206 1.3206 1.6722 1.6722 2.6365 2.6365 2.8509 2.8509 6.4084 6.4084 6.6062 6.6062 7.8010 7.8010 8.3509 8.3509 8.4684 8.4684 8.9554 8.9554 8.9944 8.9944 9.1824 9.1824 9.4598 9.4598 9.5185 9.5185 9.7420 9.7420 9.7766 9.7766 10.1278 10.1278 10.2444 10.2444 10.3624 10.3624 10.5830 10.5830 10.6348 10.6348 10.7968 10.7968 10.8884 10.8884 11.0725 11.0725 11.2248 11.2248 11.4363 11.4363 11.7836 11.7836 11.7980 11.7980 13.9173 13.9173 14.2340 14.2340 14.2595 14.2595 14.2973 14.2973 16.1376 16.1376 16.3166 16.3166 16.4520 16.4520 16.5149 16.5149 16.5331 16.5331 16.6379 16.6379 17.2290 17.2290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.2165 0.0504 ( 7642 PWs) bands (ev): -48.0761 -48.0761 -48.0761 -48.0761 -48.0458 -48.0458 -48.0458 -48.0458 -22.4702 -22.4702 -22.4701 -22.4701 -22.3706 -22.3706 -22.3705 -22.3705 -15.0328 -15.0328 -15.0327 -15.0327 -14.7784 -14.7784 -14.7783 -14.7783 -14.6611 -14.6611 -14.6610 -14.6610 -14.5745 -14.5745 -14.5745 -14.5745 -0.5904 -0.5904 -0.5761 -0.5761 0.5828 0.5828 0.6853 0.6853 1.4162 1.4162 1.5869 1.5869 2.6977 2.6977 2.8035 2.8035 6.4524 6.4524 6.5522 6.5522 7.8956 7.8956 8.1229 8.1229 8.7011 8.7011 8.9251 8.9251 8.9805 8.9805 9.0688 9.0688 9.5337 9.5337 9.6130 9.6130 9.6681 9.6681 9.7336 9.7336 10.1651 10.1651 10.2350 10.2350 10.3693 10.3693 10.4648 10.4648 10.7423 10.7423 10.8060 10.8060 10.9465 10.9465 11.0408 11.0408 11.2365 11.2365 11.3401 11.3401 11.8055 11.8055 11.8175 11.8175 13.9858 13.9858 14.1457 14.1457 14.2668 14.2668 14.2978 14.2978 16.2140 16.2140 16.3076 16.3076 16.4527 16.4527 16.4851 16.4851 16.5568 16.5568 16.6082 16.6082 17.0895 17.0895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.3608-0.0000 ( 7640 PWs) bands (ev): -48.0616 -48.0616 -48.0616 -48.0616 -48.0399 -48.0399 -48.0399 -48.0399 -22.4927 -22.4927 -22.4927 -22.4927 -22.4237 -22.4237 -22.4236 -22.4236 -15.0491 -15.0491 -15.0490 -15.0490 -14.9312 -14.9312 -14.9312 -14.9312 -14.7687 -14.7687 -14.7686 -14.7686 -14.6196 -14.6196 -14.6196 -14.6196 0.2082 0.2082 0.2142 0.2142 1.3915 1.3915 1.4403 1.4403 2.0513 2.0513 2.1364 2.1364 2.8672 2.8672 2.9193 2.9193 6.8185 6.8185 6.8816 6.8816 7.0871 7.0871 7.1403 7.1403 7.7959 7.7959 7.8083 7.8083 8.0837 8.0837 8.1205 8.1205 8.8140 8.8140 9.2471 9.2471 9.3707 9.3707 9.5026 9.5026 9.5446 9.5446 9.7072 9.7072 9.8739 9.8739 10.0187 10.0187 10.1501 10.1501 10.4418 10.4418 10.5027 10.5027 10.5869 10.5869 10.7615 10.7615 11.1098 11.1098 11.3256 11.3256 11.4284 11.4284 13.3242 13.3242 13.4794 13.4794 14.9873 14.9873 15.0639 15.0639 15.8347 15.8347 15.9538 15.9538 16.3557 16.3557 16.6281 16.6281 16.8672 16.8672 17.3366 17.3366 17.5487 17.5487 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 0.9762 0.9762 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.3608 0.0504 ( 7643 PWs) bands (ev): -48.0616 -48.0616 -48.0616 -48.0616 -48.0399 -48.0399 -48.0399 -48.0399 -22.4927 -22.4927 -22.4927 -22.4927 -22.4237 -22.4237 -22.4237 -22.4237 -15.0490 -15.0490 -15.0490 -15.0490 -14.9312 -14.9312 -14.9312 -14.9312 -14.7687 -14.7687 -14.7686 -14.7686 -14.6196 -14.6196 -14.6196 -14.6196 0.2092 0.2092 0.2132 0.2132 1.4012 1.4012 1.4291 1.4291 2.0715 2.0715 2.1163 2.1163 2.8809 2.8809 2.9070 2.9070 6.8235 6.8235 6.8698 6.8698 7.1064 7.1064 7.1331 7.1331 7.7788 7.7788 7.8086 7.8086 8.0901 8.0901 8.1204 8.1204 8.8899 8.8899 9.0809 9.0809 9.4391 9.4391 9.4836 9.4836 9.6464 9.6464 9.7229 9.7229 9.8524 9.8524 9.9249 9.9249 10.2231 10.2231 10.3449 10.3449 10.5541 10.5541 10.5828 10.5828 10.8466 10.8466 11.0112 11.0112 11.3711 11.3711 11.4175 11.4175 13.3597 13.3597 13.4381 13.4381 15.0093 15.0093 15.0508 15.0508 15.8724 15.8724 15.9330 15.9330 16.3708 16.3708 16.4880 16.4880 17.0312 17.0312 17.2358 17.2358 17.6474 17.6475 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 0.7522 0.7522 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.5052-0.0000 ( 7670 PWs) bands (ev): -48.0498 -48.0498 -48.0498 -48.0498 -48.0373 -48.0373 -48.0373 -48.0373 -22.5041 -22.5041 -22.5039 -22.5039 -22.4666 -22.4666 -22.4666 -22.4666 -15.0862 -15.0862 -15.0861 -15.0861 -15.0344 -15.0344 -15.0343 -15.0343 -14.8118 -14.8118 -14.8118 -14.8118 -14.6549 -14.6549 -14.6549 -14.6549 1.0881 1.0881 1.0990 1.0990 2.0249 2.0249 2.1588 2.1588 2.2394 2.2394 2.3881 2.3881 3.2272 3.2272 3.2633 3.2633 6.0025 6.0025 6.0253 6.0253 6.1121 6.1121 6.2365 6.2365 6.7715 6.7715 7.1804 7.1804 8.0134 8.0134 8.5244 8.5244 8.7218 8.7218 8.8621 8.8621 8.9727 8.9727 9.1267 9.1267 9.3725 9.3725 9.4867 9.4867 9.8674 9.8674 9.9428 9.9428 10.0618 10.0618 10.1583 10.1583 10.2547 10.2547 10.3908 10.3908 10.4887 10.4887 10.9124 10.9124 11.1206 11.1206 11.3490 11.3490 12.9558 12.9558 13.1103 13.1103 15.2721 15.2721 15.4293 15.4293 15.4698 15.4698 15.9773 15.9773 16.3249 16.3249 16.9075 16.9075 17.2574 17.2574 17.6471 17.6471 17.8070 17.8070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.5052 0.0504 ( 7670 PWs) bands (ev): -48.0498 -48.0498 -48.0498 -48.0498 -48.0373 -48.0373 -48.0373 -48.0373 -22.5040 -22.5040 -22.5040 -22.5040 -22.4666 -22.4666 -22.4666 -22.4666 -15.0862 -15.0862 -15.0861 -15.0861 -15.0344 -15.0344 -15.0343 -15.0343 -14.8118 -14.8118 -14.8118 -14.8118 -14.6550 -14.6550 -14.6549 -14.6549 1.0899 1.0899 1.0971 1.0971 2.0442 2.0442 2.1087 2.1087 2.2940 2.2940 2.3639 2.3639 3.2364 3.2364 3.2547 3.2547 6.0093 6.0093 6.0263 6.0263 6.1294 6.1294 6.1916 6.1916 6.8703 6.8703 7.0668 7.0668 8.1413 8.1413 8.3791 8.3791 8.7737 8.7737 8.8504 8.8504 9.0125 9.0125 9.0894 9.0894 9.3968 9.3968 9.4608 9.4608 9.8809 9.8809 9.9243 9.9243 10.0694 10.0694 10.1185 10.1185 10.3246 10.3246 10.3919 10.3919 10.5494 10.5494 10.7598 10.7598 11.2175 11.2175 11.3188 11.3188 12.9953 12.9953 13.0726 13.0726 15.3110 15.3110 15.3980 15.3980 15.5380 15.5380 15.7569 15.7569 16.5702 16.5702 16.8279 16.8279 17.3420 17.3420 17.5301 17.5301 17.8330 17.8331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7649 PWs) bands (ev): -48.0498 -48.0498 -48.0498 -48.0498 -48.0373 -48.0373 -48.0373 -48.0373 -22.5042 -22.5042 -22.5042 -22.5042 -22.4652 -22.4652 -22.4652 -22.4652 -15.0712 -15.0712 -15.0712 -15.0712 -15.0000 -15.0000 -14.9999 -14.9999 -14.8324 -14.8324 -14.8324 -14.8324 -14.6913 -14.6913 -14.6912 -14.6912 1.0201 1.0201 1.0278 1.0278 2.0806 2.0806 2.1320 2.1320 2.4085 2.4085 2.4587 2.4587 3.1060 3.1060 3.1070 3.1070 6.5575 6.5575 6.5677 6.5677 6.7232 6.7232 6.7419 6.7419 7.0447 7.0447 7.0801 7.0801 7.9969 7.9969 8.1170 8.1170 8.2354 8.2354 8.4114 8.4114 8.6513 8.6513 8.7303 8.7303 8.8097 8.8097 9.4506 9.4506 9.5624 9.5624 9.7989 9.7989 9.9309 9.9309 10.0276 10.0276 10.2112 10.2112 10.3153 10.3153 10.4400 10.4400 10.5461 10.5461 10.9143 10.9143 11.2324 11.2324 14.3897 14.3897 14.5110 14.5110 14.6176 14.6176 14.7363 14.7363 15.9964 15.9964 16.0799 16.0799 16.5711 16.5711 16.7208 16.7208 16.8434 16.8434 17.0062 17.0062 17.8580 17.8581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0504 ( 7652 PWs) bands (ev): -48.0498 -48.0498 -48.0498 -48.0498 -48.0373 -48.0373 -48.0373 -48.0373 -22.5043 -22.5043 -22.5043 -22.5043 -22.4652 -22.4652 -22.4652 -22.4652 -15.0712 -15.0712 -15.0712 -15.0712 -15.0000 -15.0000 -15.0000 -15.0000 -14.8324 -14.8324 -14.8324 -14.8324 -14.6913 -14.6913 -14.6912 -14.6912 1.0202 1.0202 1.0277 1.0277 2.0814 2.0814 2.1310 2.1310 2.4093 2.4093 2.4581 2.4581 3.1062 3.1062 3.1068 3.1068 6.5563 6.5563 6.5673 6.5673 6.7258 6.7258 6.7429 6.7429 7.0509 7.0509 7.0695 7.0695 8.0336 8.0336 8.1040 8.1040 8.2513 8.2513 8.3305 8.3305 8.6286 8.6286 8.7285 8.7285 8.9713 8.9713 9.2443 9.2443 9.6892 9.6892 9.7810 9.7810 9.9641 9.9641 10.0146 10.0146 10.2462 10.2462 10.3346 10.3346 10.4024 10.4024 10.4561 10.4561 11.0280 11.0280 11.1759 11.1759 14.3790 14.3790 14.4843 14.4843 14.6354 14.6354 14.7609 14.7609 16.0341 16.0341 16.0756 16.0756 16.5085 16.5085 16.6571 16.6571 16.8954 16.8954 17.0401 17.0401 17.8689 17.8690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 7659 PWs) bands (ev): -48.0431 -48.0431 -48.0431 -48.0431 -48.0380 -48.0380 -48.0380 -48.0380 -22.5038 -22.5038 -22.5037 -22.5037 -22.4876 -22.4876 -22.4876 -22.4876 -15.0972 -15.0972 -15.0972 -15.0972 -15.0051 -15.0051 -15.0051 -15.0051 -14.8553 -14.8553 -14.8553 -14.8553 -14.7308 -14.7308 -14.7307 -14.7307 1.5470 1.5470 1.5532 1.5532 2.3767 2.3767 2.4002 2.4002 2.4592 2.4592 2.4934 2.4934 3.2782 3.2782 3.2860 3.2860 6.2602 6.2602 6.3380 6.3380 6.3986 6.3986 6.4464 6.4464 7.0231 7.0231 7.1043 7.1043 7.4538 7.4538 7.5278 7.5278 7.7590 7.7590 8.0882 8.0882 8.5298 8.5298 8.9765 8.9765 9.1317 9.1317 9.2119 9.2119 9.2963 9.2963 9.5698 9.5698 9.7978 9.7978 9.8807 9.8807 9.9919 9.9919 10.0440 10.0440 10.4409 10.4409 10.6497 10.6497 10.9484 10.9484 11.1408 11.1408 14.2891 14.2891 14.4287 14.4287 15.5303 15.5303 15.5965 15.5965 15.9950 15.9950 16.0419 16.0419 16.4251 16.4251 16.5132 16.5132 16.6173 16.6173 16.9888 16.9888 17.3631 17.3631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.0504 ( 7661 PWs) bands (ev): -48.0431 -48.0431 -48.0431 -48.0431 -48.0380 -48.0380 -48.0380 -48.0380 -22.5038 -22.5038 -22.5038 -22.5038 -22.4876 -22.4876 -22.4876 -22.4876 -15.0972 -15.0972 -15.0972 -15.0972 -15.0051 -15.0051 -15.0051 -15.0051 -14.8553 -14.8553 -14.8552 -14.8552 -14.7308 -14.7308 -14.7307 -14.7307 1.5470 1.5470 1.5531 1.5531 2.3779 2.3779 2.3977 2.3977 2.4631 2.4631 2.4909 2.4909 3.2802 3.2802 3.2841 3.2841 6.2614 6.2614 6.3284 6.3284 6.4162 6.4162 6.4385 6.4385 7.0350 7.0350 7.0845 7.0845 7.4510 7.4510 7.5257 7.5257 7.8302 7.8302 7.9903 7.9903 8.6359 8.6359 8.8603 8.8603 9.1380 9.1380 9.2133 9.2133 9.3769 9.3769 9.5193 9.5193 9.8048 9.8048 9.8826 9.8826 10.0010 10.0010 10.0370 10.0370 10.4818 10.4818 10.5834 10.5834 11.0084 11.0084 11.1042 11.1042 14.3286 14.3286 14.3994 14.3994 15.5244 15.5244 15.5735 15.5735 15.9575 15.9575 15.9833 15.9833 16.5510 16.5510 16.6286 16.6286 16.6923 16.6923 16.8986 16.8986 17.2645 17.2645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.3748 ev ! total energy = -630.96648693 Ry Harris-Foulkes estimate = -630.96648693 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -244.60327372 Ry hartree contribution = 175.55698498 Ry xc contribution = -220.63626024 Ry ewald contribution = -341.28377005 Ry smearing contrib. (-TS) = -0.00016790 Ry convergence has been achieved in 13 iterations Writing output data file Hf2Al3C4.save init_run : 4.58s CPU 4.71s WALL ( 1 calls) electrons : 138.14s CPU 139.68s WALL ( 1 calls) Called by init_run: wfcinit : 4.19s CPU 4.24s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 119.53s CPU 120.75s WALL ( 13 calls) sum_band : 16.66s CPU 16.91s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 1.88s CPU 1.92s WALL ( 14 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.24s WALL ( 540 calls) cegterg : 116.35s CPU 117.41s WALL ( 260 calls) Called by sum_band: sum_band:bec : 3.39s CPU 3.41s WALL ( 260 calls) addusdens : 0.72s CPU 0.73s WALL ( 13 calls) Called by *egterg: h_psi : 67.35s CPU 68.38s WALL ( 1355 calls) s_psi : 7.12s CPU 7.07s WALL ( 1355 calls) g_psi : 0.06s CPU 0.06s WALL ( 1075 calls) cdiaghg : 35.14s CPU 35.33s WALL ( 1335 calls) cegterg:over : 4.16s CPU 4.17s WALL ( 1075 calls) cegterg:upda : 2.77s CPU 2.72s WALL ( 1075 calls) cegterg:last : 1.02s CPU 1.00s WALL ( 260 calls) cdiaghg:chol : 1.56s CPU 1.64s WALL ( 1335 calls) cdiaghg:inve : 1.24s CPU 1.22s WALL ( 1335 calls) cdiaghg:para : 2.46s CPU 2.51s WALL ( 2670 calls) Called by h_psi: h_psi:vloc : 51.69s CPU 52.55s WALL ( 1355 calls) h_psi:vnl : 15.59s CPU 15.74s WALL ( 1355 calls) add_vuspsi : 8.13s CPU 8.04s WALL ( 1355 calls) General routines calbec : 10.25s CPU 10.46s WALL ( 1615 calls) fft : 0.18s CPU 0.18s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 58.84s CPU 60.05s WALL ( 397320 calls) interpolate : 0.08s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 41.36s CPU 42.38s WALL ( 397846 calls) PWSCF : 2m29.06s CPU 2m33.81s WALL This run was terminated on: 4:28:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=