Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:27 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 31 18 5 3623 1574 239 Max 32 19 6 3634 1603 256 Sum 1135 649 187 130573 57073 8945 bravais-lattice index = 14 lattice parameter (alat) = 7.0593 a.u. unit-cell volume = 1306.5845 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 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)= 7.059260 celldm(2)= 1.000000 celldm(3)= 4.288735 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 4.288735 ) 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 0.233169 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Y 11.00 88.90590 Y( 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 ) ( -2.1443677 ) 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 ) ( 2.1443677 ) 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 ) ( -2.1443677 ) 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 ) ( -2.1443677 ) 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 ) ( 2.1443677 ) 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 ) ( 2.1443677 ) 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 ) ( 2.1443677 ) 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 ) ( -2.1443677 ) 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 ) ( 2.1443677 ) 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 ) ( 2.1443677 ) 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 ) ( -2.1443677 ) 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 ) ( -2.1443677 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0777230), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0777230), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0777230), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0777230), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0777230), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0777230), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0777230), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0777230), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0777230), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0777230), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0777230), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0777230), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0777230), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0777230), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 7) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0800000 k( 17) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0800000 k( 19) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0800000 k( 21) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 Dense grid: 130573 G-vectors FFT dimensions: ( 45, 45, 180) Smooth grid: 57073 G-vectors FFT dimensions: ( 32, 32, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 440, 116) NL pseudopotentials 0.93 Mb ( 220, 276) Each V/rho on FFT grid 0.15 Mb ( 10125) Each G-vector array 0.03 Mb ( 3632) G-vector shells 0.01 Mb ( 1708) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.12 Mb ( 440, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.98 Mb ( 276, 2, 116) Arrays for rho mixing 1.24 Mb ( 10125, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 95.98361, renormalised to 96.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 62.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.6 secs total energy = -568.43508241 Ry Harris-Foulkes estimate = -572.51106755 Ry estimated scf accuracy < 5.29443686 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-03, avg # of iterations = 4.0 total cpu time spent up to now is 28.5 secs total energy = -563.97255992 Ry Harris-Foulkes estimate = -576.42588541 Ry estimated scf accuracy < 43.24514682 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-03, avg # of iterations = 4.7 total cpu time spent up to now is 44.0 secs total energy = -570.74663199 Ry Harris-Foulkes estimate = -572.15989573 Ry estimated scf accuracy < 4.67146668 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-03, avg # of iterations = 2.3 total cpu time spent up to now is 52.0 secs total energy = -571.31451973 Ry Harris-Foulkes estimate = -571.38367382 Ry estimated scf accuracy < 0.31301952 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 6.2 total cpu time spent up to now is 67.5 secs total energy = -571.37176072 Ry Harris-Foulkes estimate = -571.38475288 Ry estimated scf accuracy < 0.06539592 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-05, avg # of iterations = 2.1 total cpu time spent up to now is 75.5 secs total energy = -571.37205425 Ry Harris-Foulkes estimate = -571.38249118 Ry estimated scf accuracy < 0.03363998 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 1.1 total cpu time spent up to now is 82.5 secs total energy = -571.37110905 Ry Harris-Foulkes estimate = -571.37414291 Ry estimated scf accuracy < 0.00901464 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-06, avg # of iterations = 5.5 total cpu time spent up to now is 96.2 secs total energy = -571.37385059 Ry Harris-Foulkes estimate = -571.37402710 Ry estimated scf accuracy < 0.00139024 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 1.6 total cpu time spent up to now is 103.5 secs total energy = -571.37340890 Ry Harris-Foulkes estimate = -571.37387446 Ry estimated scf accuracy < 0.00094952 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-07, avg # of iterations = 3.6 total cpu time spent up to now is 114.8 secs total energy = -571.37368668 Ry Harris-Foulkes estimate = -571.37370762 Ry estimated scf accuracy < 0.00010379 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.2 total cpu time spent up to now is 121.7 secs total energy = -571.37367064 Ry Harris-Foulkes estimate = -571.37369031 Ry estimated scf accuracy < 0.00005154 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 3.5 total cpu time spent up to now is 131.9 secs total energy = -571.37368523 Ry Harris-Foulkes estimate = -571.37368601 Ry estimated scf accuracy < 0.00000220 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 3.7 total cpu time spent up to now is 142.7 secs total energy = -571.37368574 Ry Harris-Foulkes estimate = -571.37368587 Ry estimated scf accuracy < 0.00000036 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-10, avg # of iterations = 3.0 total cpu time spent up to now is 152.1 secs total energy = -571.37368577 Ry Harris-Foulkes estimate = -571.37368581 Ry estimated scf accuracy < 0.00000012 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 1.8 total cpu time spent up to now is 159.6 secs total energy = -571.37368577 Ry Harris-Foulkes estimate = -571.37368578 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 3.8 total cpu time spent up to now is 171.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7189 PWs) bands (ev): -32.4251 -32.4251 -32.4250 -32.4250 -32.3773 -32.3773 -32.3772 -32.3772 -13.5887 -13.5887 -13.5834 -13.5834 -13.3557 -13.3557 -13.3510 -13.3510 -12.3209 -12.3209 -12.3135 -12.3135 -11.9888 -11.9888 -11.9733 -11.9733 -11.9372 -11.9372 -11.9369 -11.9369 -11.8660 -11.8660 -11.8656 -11.8656 -8.9431 -8.9431 -8.8754 -8.8754 -8.8276 -8.8276 -8.8241 -8.8241 -7.5299 -7.5299 -7.3822 -7.3822 -6.0564 -6.0564 -5.9605 -5.9605 0.9143 0.9143 0.9180 0.9180 3.2244 3.2244 3.2940 3.2940 3.7928 3.7928 3.8016 3.8016 3.9379 3.9379 3.9413 3.9413 4.0964 4.0964 4.1118 4.1118 4.2717 4.2717 4.2775 4.2775 5.1396 5.1396 5.2484 5.2484 5.9452 5.9452 5.9592 5.9592 5.9779 5.9779 6.0030 6.0030 6.5756 6.5756 6.6940 6.6940 7.6367 7.6367 7.6828 7.6828 7.7248 7.7248 7.7827 7.7827 11.0481 11.0481 11.5102 11.5102 11.5373 11.5373 11.5848 11.5848 11.6127 11.6127 11.6170 11.6170 12.4734 12.4734 12.9948 12.9948 13.1159 13.1159 13.1492 13.1492 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 k = 0.0000 0.0000 0.0777 ( 7140 PWs) bands (ev): -32.4251 -32.4251 -32.4251 -32.4251 -32.3773 -32.3773 -32.3773 -32.3773 -13.5874 -13.5874 -13.5848 -13.5848 -13.3544 -13.3544 -13.3521 -13.3521 -12.3191 -12.3191 -12.3154 -12.3154 -11.9848 -11.9848 -11.9771 -11.9771 -11.9371 -11.9371 -11.9370 -11.9370 -11.8658 -11.8658 -11.8657 -11.8657 -8.9265 -8.9265 -8.8924 -8.8924 -8.8272 -8.8272 -8.8257 -8.8257 -7.4934 -7.4934 -7.4197 -7.4197 -6.0310 -6.0310 -5.9831 -5.9831 0.9152 0.9152 0.9171 0.9171 3.2413 3.2413 3.2760 3.2760 3.8177 3.8177 3.8261 3.8261 3.8834 3.8834 3.8901 3.8901 4.1584 4.1584 4.1695 4.1695 4.2392 4.2392 4.2465 4.2465 5.1665 5.1665 5.2209 5.2209 5.9486 5.9486 5.9556 5.9556 5.9839 5.9839 5.9964 5.9964 6.6056 6.6056 6.6647 6.6647 7.6588 7.6588 7.7029 7.7029 7.7079 7.7079 7.7579 7.7579 11.1635 11.1635 11.4376 11.4376 11.5290 11.5290 11.5575 11.5575 11.5663 11.5663 11.5973 11.5973 12.5620 12.5620 12.7971 12.7971 13.1386 13.1386 13.1684 13.1686 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 k = 0.0000 0.1155-0.0000 ( 7135 PWs) bands (ev): -32.4197 -32.4197 -32.4196 -32.4196 -32.3739 -32.3739 -32.3738 -32.3738 -13.6095 -13.6095 -13.6053 -13.6053 -13.3956 -13.3956 -13.3918 -13.3918 -12.3625 -12.3625 -12.3564 -12.3564 -12.0745 -12.0745 -12.0652 -12.0652 -11.9798 -11.9798 -11.9795 -11.9795 -11.9212 -11.9212 -11.9195 -11.9195 -8.7632 -8.7632 -8.7064 -8.7064 -8.6627 -8.6627 -8.6506 -8.6506 -7.5474 -7.5474 -7.4074 -7.4074 -6.0792 -6.0792 -5.9919 -5.9919 0.8497 0.8497 0.8602 0.8602 3.0659 3.0659 3.0829 3.0829 3.8874 3.8874 3.9760 3.9760 4.0350 4.0350 4.0474 4.0474 4.2151 4.2151 4.4023 4.4023 4.4477 4.4477 4.4874 4.4874 5.1852 5.1852 5.4045 5.4045 5.6884 5.6884 5.8187 5.8187 5.8897 5.8897 5.9977 5.9977 6.5265 6.5265 6.5972 6.5972 7.4475 7.4475 7.5538 7.5538 7.6689 7.6689 7.7222 7.7222 11.1867 11.1867 11.2989 11.2989 11.3672 11.3672 11.4338 11.4338 11.5563 11.5563 11.9084 11.9084 12.6181 12.6181 13.0008 13.0008 13.2045 13.2045 13.2387 13.2387 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 k = 0.0000 0.1155 0.0777 ( 7136 PWs) bands (ev): -32.4196 -32.4196 -32.4196 -32.4196 -32.3739 -32.3739 -32.3739 -32.3739 -13.6084 -13.6084 -13.6064 -13.6064 -13.3946 -13.3946 -13.3927 -13.3927 -12.3610 -12.3610 -12.3580 -12.3580 -12.0721 -12.0721 -12.0675 -12.0675 -11.9797 -11.9797 -11.9795 -11.9795 -11.9208 -11.9208 -11.9200 -11.9200 -8.7484 -8.7484 -8.7194 -8.7194 -8.6613 -8.6613 -8.6559 -8.6559 -7.5124 -7.5124 -7.4426 -7.4426 -6.0562 -6.0562 -6.0126 -6.0126 0.8524 0.8524 0.8576 0.8576 3.0701 3.0701 3.0786 3.0786 3.9129 3.9129 3.9798 3.9798 3.9946 3.9946 4.0302 4.0302 4.2791 4.2791 4.3663 4.3663 4.4530 4.4530 4.4719 4.4719 5.2445 5.2445 5.3533 5.3533 5.7188 5.7188 5.7843 5.7843 5.9144 5.9144 5.9689 5.9689 6.5449 6.5449 6.5805 6.5805 7.5051 7.5051 7.5907 7.5907 7.6218 7.6218 7.6804 7.6804 11.2197 11.2197 11.2827 11.2827 11.4617 11.4617 11.4671 11.4671 11.5257 11.5257 11.7333 11.7333 12.6845 12.6845 12.8591 12.8591 13.2386 13.2386 13.2536 13.2536 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 k = 0.0000 0.2309-0.0000 ( 7107 PWs) bands (ev): -32.4051 -32.4051 -32.4050 -32.4050 -32.3653 -32.3653 -32.3652 -32.3652 -13.6791 -13.6791 -13.6773 -13.6773 -13.5157 -13.5157 -13.5137 -13.5137 -12.4867 -12.4867 -12.4835 -12.4835 -12.2787 -12.2787 -12.2746 -12.2746 -12.0794 -12.0794 -12.0739 -12.0739 -11.9522 -11.9522 -11.9469 -11.9469 -8.3659 -8.3659 -8.3304 -8.3304 -8.2980 -8.2980 -8.2692 -8.2692 -7.5762 -7.5762 -7.4637 -7.4637 -6.1150 -6.1150 -6.0534 -6.0534 0.7654 0.7654 0.7824 0.7824 2.8681 2.8681 2.8932 2.8932 4.1232 4.1232 4.1314 4.1314 4.2235 4.2235 4.2792 4.2792 4.5241 4.5241 4.6116 4.6116 4.7609 4.7609 5.0846 5.0846 5.1010 5.1010 5.4725 5.4725 5.6102 5.6102 5.7623 5.7623 5.8363 5.8363 5.9945 5.9945 6.1086 6.1086 6.5363 6.5363 7.0381 7.0381 7.3076 7.3076 7.5287 7.5287 7.5651 7.5651 10.8200 10.8200 10.9805 10.9805 11.2553 11.2553 11.4263 11.4263 11.8610 11.8610 12.3208 12.3208 12.7816 12.7816 12.9236 12.9236 13.2620 13.2620 13.3934 13.3934 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 k = 0.0000 0.2309 0.0777 ( 7112 PWs) bands (ev): -32.4051 -32.4051 -32.4051 -32.4051 -32.3652 -32.3652 -32.3652 -32.3652 -13.6786 -13.6786 -13.6777 -13.6777 -13.5152 -13.5152 -13.5142 -13.5142 -12.4859 -12.4859 -12.4843 -12.4843 -12.2777 -12.2777 -12.2756 -12.2756 -12.0780 -12.0780 -12.0753 -12.0753 -11.9508 -11.9508 -11.9482 -11.9482 -8.3554 -8.3554 -8.3372 -8.3372 -8.2938 -8.2938 -8.2799 -8.2799 -7.5473 -7.5473 -7.4912 -7.4912 -6.0990 -6.0990 -6.0682 -6.0682 0.7697 0.7697 0.7782 0.7782 2.8742 2.8742 2.8867 2.8867 4.1456 4.1456 4.1563 4.1563 4.1943 4.1943 4.2255 4.2255 4.5967 4.5967 4.6811 4.6811 4.7100 4.7100 4.8564 4.8564 5.3256 5.3256 5.4885 5.4885 5.5892 5.5892 5.7568 5.7568 5.8185 5.8185 5.9338 5.9338 6.2015 6.2015 6.3957 6.3957 7.2076 7.2076 7.3737 7.3737 7.4396 7.4396 7.4996 7.4996 10.8614 10.8614 10.9416 10.9416 11.2979 11.2979 11.3834 11.3834 11.9494 11.9494 12.1684 12.1684 12.8248 12.8248 12.9229 12.9229 13.2991 13.2991 13.4025 13.4025 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 k = 0.0000 0.3464-0.0000 ( 7081 PWs) bands (ev): -32.3863 -32.3863 -32.3862 -32.3862 -32.3553 -32.3553 -32.3552 -32.3552 -13.7937 -13.7937 -13.7927 -13.7927 -13.6902 -13.6902 -13.6900 -13.6900 -12.6129 -12.6129 -12.6112 -12.6112 -12.4658 -12.4658 -12.4639 -12.4639 -12.1163 -12.1163 -12.1112 -12.1112 -11.9734 -11.9734 -11.9692 -11.9692 -8.0546 -8.0546 -7.9990 -7.9990 -7.9507 -7.9507 -7.9289 -7.9289 -7.5312 -7.5312 -7.4507 -7.4507 -6.0976 -6.0976 -6.0692 -6.0692 0.7877 0.7877 0.8014 0.8014 2.8261 2.8261 2.8886 2.8886 3.8375 3.8375 4.0562 4.0562 4.4195 4.4195 4.5483 4.5483 4.5961 4.5961 4.9623 4.9623 5.0202 5.0202 5.1855 5.1855 5.2772 5.2772 5.5553 5.5553 5.6592 5.6592 5.7151 5.7151 5.9054 5.9054 6.0420 6.0420 6.2611 6.2611 6.4247 6.4247 6.7712 6.7712 7.0083 7.0083 7.2995 7.2995 7.5066 7.5066 10.7363 10.7363 10.8229 10.8229 11.0961 11.0961 11.2653 11.2653 12.0593 12.0593 12.5626 12.5626 12.6225 12.6225 12.9605 12.9605 13.4652 13.4652 13.5215 13.5215 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 k = 0.0000 0.3464 0.0777 ( 7095 PWs) bands (ev): -32.3862 -32.3862 -32.3862 -32.3862 -32.3553 -32.3553 -32.3552 -32.3552 -13.7935 -13.7935 -13.7930 -13.7930 -13.6902 -13.6902 -13.6900 -13.6900 -12.6125 -12.6125 -12.6117 -12.6117 -12.4653 -12.4653 -12.4643 -12.4643 -12.1151 -12.1151 -12.1125 -12.1125 -11.9723 -11.9723 -11.9702 -11.9702 -8.0416 -8.0416 -8.0139 -8.0139 -7.9456 -7.9456 -7.9354 -7.9354 -7.5094 -7.5094 -7.4694 -7.4694 -6.0903 -6.0903 -6.0762 -6.0762 0.7911 0.7911 0.7980 0.7980 2.8405 2.8405 2.8716 2.8716 3.8861 3.8861 3.9932 3.9932 4.4454 4.4454 4.5087 4.5087 4.6670 4.6670 4.8410 4.8410 5.0361 5.0361 5.1831 5.1831 5.3787 5.3787 5.5789 5.5789 5.6813 5.6813 5.7674 5.7674 5.9395 5.9395 5.9520 5.9520 6.1793 6.1793 6.2365 6.2365 7.0618 7.0618 7.0952 7.0952 7.2347 7.2347 7.3834 7.3834 10.7599 10.7599 10.8032 10.8032 11.1383 11.1383 11.2228 11.2228 12.1250 12.1250 12.3133 12.3133 12.8695 12.8695 12.9740 12.9740 13.4795 13.4795 13.5075 13.5075 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 k = 0.0000 0.4619-0.0000 ( 7108 PWs) bands (ev): -32.3696 -32.3696 -32.3696 -32.3696 -32.3485 -32.3485 -32.3484 -32.3484 -13.9018 -13.9018 -13.8998 -13.8998 -13.8482 -13.8482 -13.8471 -13.8471 -12.6762 -12.6762 -12.6747 -12.6747 -12.5808 -12.5808 -12.5787 -12.5787 -12.1133 -12.1133 -12.1104 -12.1104 -11.9954 -11.9954 -11.9921 -11.9921 -7.9749 -7.9749 -7.8959 -7.8959 -7.7921 -7.7921 -7.7608 -7.7608 -7.3530 -7.3530 -7.2800 -7.2800 -6.0259 -6.0259 -6.0077 -6.0077 0.8947 0.8947 0.9008 0.9008 2.9015 2.9015 3.0122 3.0122 3.4339 3.4339 3.7640 3.7640 4.4039 4.4039 4.6430 4.6430 4.7150 4.7150 4.8702 4.8702 5.1136 5.1136 5.4044 5.4044 5.5281 5.5281 5.6265 5.6265 5.8190 5.8190 5.8359 5.8359 6.0401 6.0401 6.1620 6.1620 6.1770 6.1770 6.3721 6.3721 6.7207 6.7207 6.9868 6.9868 7.0323 7.0323 7.5309 7.5309 10.9028 10.9028 10.9556 10.9556 11.0020 11.0020 11.1316 11.1316 11.8116 11.8116 12.1923 12.1923 12.6742 12.6742 13.1482 13.1482 13.4549 13.4549 13.4885 13.4885 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 k = 0.0000 0.4619 0.0777 ( 7107 PWs) bands (ev): -32.3696 -32.3696 -32.3696 -32.3696 -32.3485 -32.3485 -32.3485 -32.3485 -13.9013 -13.9013 -13.9003 -13.9003 -13.8479 -13.8479 -13.8474 -13.8474 -12.6758 -12.6758 -12.6751 -12.6751 -12.5803 -12.5803 -12.5792 -12.5792 -12.1126 -12.1126 -12.1111 -12.1111 -11.9946 -11.9946 -11.9929 -11.9929 -7.9585 -7.9585 -7.9201 -7.9201 -7.7809 -7.7809 -7.7663 -7.7663 -7.3338 -7.3338 -7.2973 -7.2973 -6.0212 -6.0212 -6.0121 -6.0121 0.8962 0.8962 0.8993 0.8993 2.9236 2.9236 2.9772 2.9772 3.5093 3.5093 3.6673 3.6673 4.5116 4.5116 4.6591 4.6591 4.6945 4.6945 4.7166 4.7166 5.2930 5.2930 5.4482 5.4482 5.4995 5.4995 5.5501 5.5501 5.7856 5.7856 5.9040 5.9040 5.9266 5.9266 6.0748 6.0748 6.2515 6.2515 6.3534 6.3534 6.8033 6.8033 6.9321 6.9321 7.1830 7.1830 7.4258 7.4258 10.9181 10.9181 10.9445 10.9445 11.0342 11.0342 11.0989 11.0989 11.8745 11.8745 12.0462 12.0462 12.8631 12.8631 13.0904 13.0904 13.4637 13.4637 13.4805 13.4805 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 k = 0.0000-0.5774 0.0000 ( 7134 PWs) bands (ev): -32.3625 -32.3625 -32.3624 -32.3624 -32.3467 -32.3467 -32.3466 -32.3466 -13.9425 -13.9425 -13.9393 -13.9393 -13.9144 -13.9144 -13.9119 -13.9119 -12.6909 -12.6909 -12.6892 -12.6892 -12.6206 -12.6206 -12.6182 -12.6182 -12.1047 -12.1047 -12.1032 -12.1032 -12.0076 -12.0076 -12.0043 -12.0043 -7.9658 -7.9658 -7.9105 -7.9105 -7.7386 -7.7386 -7.7270 -7.7270 -7.2536 -7.2536 -7.1909 -7.1909 -5.9843 -5.9843 -5.9636 -5.9636 0.9547 0.9547 0.9630 0.9630 2.9592 2.9592 3.0963 3.0963 3.2669 3.2669 3.6390 3.6390 4.2669 4.2669 4.7302 4.7302 4.7433 4.7433 4.7499 4.7499 5.1973 5.1973 5.4272 5.4272 5.6299 5.6299 5.6336 5.6336 5.8754 5.8754 5.9948 5.9948 6.1316 6.1316 6.2028 6.2028 6.2353 6.2353 6.3653 6.3653 6.5943 6.5943 6.7422 6.7422 7.1783 7.1783 7.5405 7.5405 10.9733 10.9733 11.0268 11.0268 11.0706 11.0706 11.0785 11.0785 11.7010 11.7010 12.0314 12.0314 12.6082 12.6082 13.1723 13.1723 13.4309 13.4309 13.4460 13.4460 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 k = 0.0000-0.5774 0.0777 ( 7112 PWs) bands (ev): -32.3625 -32.3625 -32.3625 -32.3625 -32.3467 -32.3467 -32.3466 -32.3466 -13.9417 -13.9417 -13.9402 -13.9402 -13.9138 -13.9138 -13.9125 -13.9125 -12.6905 -12.6905 -12.6896 -12.6896 -12.6200 -12.6200 -12.6188 -12.6188 -12.1043 -12.1043 -12.1036 -12.1036 -12.0067 -12.0067 -12.0051 -12.0051 -7.9532 -7.9532 -7.9258 -7.9258 -7.7349 -7.7349 -7.7292 -7.7292 -7.2374 -7.2374 -7.2061 -7.2061 -5.9790 -5.9790 -5.9686 -5.9686 0.9567 0.9567 0.9609 0.9609 2.9823 2.9823 3.0435 3.0435 3.3608 3.3608 3.5322 3.5322 4.3964 4.3964 4.6199 4.6199 4.7364 4.7364 4.7410 4.7410 5.3039 5.3039 5.4196 5.4196 5.6307 5.6307 5.6325 5.6325 5.8232 5.8232 5.8929 5.8929 6.1537 6.1537 6.2035 6.2035 6.2814 6.2814 6.3613 6.3613 6.6374 6.6374 6.7099 6.7099 7.2781 7.2781 7.4582 7.4582 10.9994 10.9994 11.0395 11.0395 11.0520 11.0520 11.0615 11.0615 11.7560 11.7560 11.9075 11.9075 12.7912 12.7912 13.0641 13.0641 13.4350 13.4350 13.4426 13.4426 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 k = 0.1000 0.1732-0.0000 ( 7109 PWs) bands (ev): -32.4097 -32.4097 -32.4096 -32.4096 -32.3679 -32.3679 -32.3678 -32.3678 -13.6557 -13.6557 -13.6533 -13.6533 -13.4737 -13.4737 -13.4711 -13.4711 -12.4493 -12.4493 -12.4455 -12.4455 -12.2170 -12.2170 -12.2113 -12.2113 -12.0636 -12.0636 -12.0582 -12.0582 -11.9488 -11.9488 -11.9439 -11.9439 -8.4769 -8.4769 -8.4331 -8.4331 -8.4041 -8.4041 -8.3686 -8.3686 -7.5726 -7.5726 -7.4505 -7.4505 -6.1090 -6.1090 -6.0389 -6.0389 0.7800 0.7800 0.7967 0.7967 2.9161 2.9161 2.9188 2.9188 4.0326 4.0326 4.1691 4.1691 4.1767 4.1767 4.2062 4.2062 4.4243 4.4243 4.5898 4.5898 4.6363 4.6363 4.9447 4.9447 5.1855 5.1855 5.4314 5.4314 5.5795 5.5795 5.7149 5.7149 5.9215 5.9215 5.9285 5.9285 6.2226 6.2226 6.5720 6.5720 7.0723 7.0723 7.4973 7.4973 7.5478 7.5478 7.5921 7.5921 10.8930 10.8930 11.0392 11.0392 11.3428 11.3428 11.4406 11.4406 11.7315 11.7315 12.2230 12.2230 12.7513 12.7513 12.9266 12.9266 13.1871 13.1871 13.3349 13.3349 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 k = 0.1000 0.1732 0.0777 ( 7122 PWs) bands (ev): -32.4096 -32.4096 -32.4096 -32.4096 -32.3679 -32.3679 -32.3678 -32.3678 -13.6552 -13.6552 -13.6539 -13.6539 -13.4731 -13.4731 -13.4717 -13.4717 -12.4483 -12.4483 -12.4464 -12.4464 -12.2159 -12.2159 -12.2125 -12.2125 -12.0626 -12.0626 -12.0592 -12.0592 -11.9476 -11.9476 -11.9451 -11.9451 -8.4673 -8.4673 -8.4386 -8.4386 -8.4032 -8.4032 -8.3761 -8.3761 -7.5415 -7.5415 -7.4806 -7.4806 -6.0908 -6.0908 -6.0556 -6.0556 0.7838 0.7838 0.7929 0.7929 2.9161 2.9161 2.9187 2.9187 4.0600 4.0600 4.1295 4.1295 4.1775 4.1775 4.1885 4.1885 4.4910 4.4911 4.5929 4.5929 4.6466 4.6466 4.7978 4.7978 5.3623 5.3623 5.4596 5.4596 5.5717 5.5717 5.6350 5.6350 5.8777 5.8777 5.8949 5.8949 6.3210 6.3210 6.4746 6.4746 7.2216 7.2216 7.4371 7.4371 7.5338 7.5338 7.5676 7.5676 10.9352 10.9352 11.0100 11.0100 11.3609 11.3609 11.4116 11.4116 11.8280 11.8280 12.0644 12.0644 12.7988 12.7988 12.9016 12.9016 13.1978 13.1978 13.2870 13.2870 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 k = 0.1000 0.2887-0.0000 ( 7112 PWs) bands (ev): -32.3929 -32.3929 -32.3929 -32.3929 -32.3586 -32.3586 -32.3585 -32.3585 -13.7567 -13.7567 -13.7560 -13.7560 -13.6070 -13.6070 -13.6061 -13.6061 -12.5953 -12.5953 -12.5938 -12.5938 -12.3852 -12.3852 -12.3830 -12.3830 -12.1271 -12.1271 -12.1209 -12.1209 -11.9787 -11.9787 -11.9741 -11.9741 -8.1134 -8.1134 -8.0907 -8.0907 -8.0301 -8.0301 -7.9967 -7.9967 -7.5778 -7.5778 -7.4981 -7.4981 -6.1194 -6.1194 -6.0795 -6.0795 0.7641 0.7641 0.7833 0.7833 2.8369 2.8369 2.8637 2.8637 4.0419 4.0419 4.1496 4.1496 4.3153 4.3153 4.4179 4.4179 4.6403 4.6403 4.7916 4.7916 4.9789 4.9789 5.0418 5.0418 5.2805 5.2805 5.3982 5.3982 5.6657 5.6657 5.8471 5.8471 5.9014 5.9014 5.9625 5.9625 6.1083 6.1083 6.4954 6.4954 6.7065 6.7065 7.2499 7.2499 7.3778 7.3778 7.5491 7.5491 10.6849 10.6849 10.8173 10.8173 11.1915 11.1915 11.2985 11.2985 12.0652 12.0652 12.5283 12.5283 12.5566 12.5566 12.8333 12.8333 13.5241 13.5241 13.5451 13.5451 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 k = 0.1000 0.2887 0.0777 ( 7109 PWs) bands (ev): -32.3929 -32.3929 -32.3929 -32.3929 -32.3586 -32.3586 -32.3586 -32.3586 -13.7566 -13.7566 -13.7561 -13.7561 -13.6068 -13.6068 -13.6063 -13.6063 -12.5949 -12.5949 -12.5942 -12.5942 -12.3849 -12.3849 -12.3833 -12.3833 -12.1260 -12.1260 -12.1221 -12.1221 -11.9775 -11.9775 -11.9752 -11.9752 -8.1084 -8.1084 -8.0941 -8.0941 -8.0260 -8.0260 -8.0049 -8.0049 -7.5568 -7.5568 -7.5170 -7.5170 -6.1101 -6.1101 -6.0884 -6.0884 0.7671 0.7671 0.7804 0.7804 2.8423 2.8423 2.8576 2.8576 4.0705 4.0705 4.1264 4.1264 4.3260 4.3260 4.3746 4.3746 4.7071 4.7071 4.8324 4.8324 4.8614 4.8614 4.9803 4.9803 5.4076 5.4076 5.5014 5.5014 5.6026 5.6026 5.8150 5.8150 5.8698 5.8698 6.0004 6.0004 6.1162 6.1162 6.2676 6.2676 6.9805 6.9805 7.2123 7.2123 7.3831 7.3831 7.4811 7.4811 10.7209 10.7209 10.7878 10.7878 11.2156 11.2156 11.2695 11.2695 12.1299 12.1299 12.3053 12.3053 12.7589 12.7589 12.8396 12.8396 13.4448 13.4448 13.4618 13.4618 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 k = 0.1000 0.4041-0.0000 ( 7099 PWs) bands (ev): -32.3750 -32.3750 -32.3750 -32.3750 -32.3504 -32.3504 -32.3503 -32.3503 -13.8867 -13.8867 -13.8856 -13.8856 -13.7449 -13.7449 -13.7430 -13.7430 -12.7234 -12.7234 -12.7228 -12.7228 -12.4947 -12.4947 -12.4935 -12.4935 -12.1457 -12.1457 -12.1412 -12.1412 -12.0107 -12.0107 -12.0076 -12.0076 -7.9317 -7.9317 -7.8561 -7.8561 -7.8020 -7.8020 -7.7337 -7.7337 -7.4707 -7.4707 -7.3958 -7.3958 -6.0726 -6.0726 -6.0514 -6.0514 0.8489 0.8489 0.8675 0.8675 2.8922 2.8922 2.9627 2.9627 3.6461 3.6461 3.9035 3.9035 4.4439 4.4439 4.5371 4.5371 4.5663 4.5663 4.9829 4.9829 5.0576 5.0576 5.2082 5.2082 5.4563 5.4563 5.4865 5.4865 5.7354 5.7354 5.8487 5.8487 5.9709 5.9709 6.0893 6.0893 6.1162 6.1162 6.4273 6.4273 6.8984 6.8984 7.0490 7.0490 7.1509 7.1509 7.5497 7.5497 10.7827 10.7827 10.8458 10.8458 11.0640 11.0640 11.1707 11.1707 11.7876 11.7876 12.0811 12.0811 12.6778 12.6778 13.0781 13.0781 13.7481 13.7482 13.7811 13.7811 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 k = 0.1000 0.4041 0.0777 ( 7107 PWs) bands (ev): -32.3750 -32.3750 -32.3750 -32.3750 -32.3504 -32.3504 -32.3503 -32.3503 -13.8866 -13.8866 -13.8858 -13.8858 -13.7449 -13.7449 -13.7431 -13.7431 -12.7232 -12.7232 -12.7230 -12.7230 -12.4946 -12.4946 -12.4936 -12.4936 -12.1447 -12.1447 -12.1422 -12.1422 -12.0099 -12.0099 -12.0083 -12.0083 -7.9211 -7.9211 -7.8721 -7.8721 -7.7982 -7.7982 -7.7359 -7.7359 -7.4506 -7.4506 -7.4123 -7.4123 -6.0704 -6.0704 -6.0535 -6.0535 0.8497 0.8497 0.8668 0.8668 2.9065 2.9065 2.9436 2.9436 3.7045 3.7045 3.8309 3.8309 4.4439 4.4439 4.5005 4.5005 4.6628 4.6628 4.8261 4.8261 5.2440 5.2440 5.2816 5.2816 5.3662 5.3662 5.5195 5.5195 5.6616 5.6616 5.7675 5.7675 5.9797 5.9797 6.1210 6.1210 6.1968 6.1968 6.2888 6.2888 6.9989 6.9989 7.0866 7.0866 7.2017 7.2017 7.4429 7.4429 10.8001 10.8001 10.8318 10.8318 11.0912 11.0912 11.1446 11.1446 11.8393 11.8393 11.9769 11.9769 12.8232 12.8232 13.0208 13.0208 13.6820 13.6820 13.7396 13.7396 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 k = 0.1000 0.5196-0.0000 ( 7109 PWs) bands (ev): -32.3625 -32.3625 -32.3625 -32.3625 -32.3467 -32.3467 -32.3466 -32.3466 -13.9762 -13.9762 -13.9745 -13.9745 -13.8320 -13.8320 -13.8290 -13.8290 -12.7896 -12.7896 -12.7893 -12.7893 -12.5450 -12.5450 -12.5426 -12.5426 -12.1395 -12.1395 -12.1377 -12.1377 -12.0361 -12.0361 -12.0341 -12.0341 -7.9058 -7.9058 -7.8201 -7.8201 -7.7385 -7.7385 -7.6259 -7.6258 -7.3062 -7.3062 -7.2357 -7.2357 -6.0112 -6.0112 -5.9879 -5.9879 0.9511 0.9511 0.9722 0.9722 2.9973 2.9973 3.1105 3.1105 3.3440 3.3440 3.6913 3.6913 4.3158 4.3158 4.5030 4.5030 4.6017 4.6017 4.7709 4.7709 5.2250 5.2250 5.5020 5.5020 5.5282 5.5282 5.5996 5.5996 5.6609 5.6609 5.8275 5.8275 5.8948 5.8948 6.2875 6.2875 6.3577 6.3577 6.3942 6.3942 6.8677 6.8677 6.9364 6.9364 7.1764 7.1764 7.5616 7.5616 10.9611 10.9611 10.9959 10.9959 11.0340 11.0340 11.1277 11.1277 11.4826 11.4826 11.7712 11.7712 12.5829 12.5829 13.1633 13.1633 13.8122 13.8126 13.8586 13.8587 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 k = 0.1000 0.5196 0.0777 ( 7111 PWs) bands (ev): -32.3625 -32.3625 -32.3625 -32.3625 -32.3467 -32.3467 -32.3466 -32.3466 -13.9761 -13.9761 -13.9746 -13.9746 -13.8320 -13.8320 -13.8291 -13.8291 -12.7896 -12.7896 -12.7893 -12.7893 -12.5451 -12.5451 -12.5426 -12.5426 -12.1391 -12.1391 -12.1381 -12.1381 -12.0357 -12.0357 -12.0345 -12.0345 -7.8989 -7.8989 -7.8318 -7.8318 -7.7347 -7.7347 -7.6263 -7.6263 -7.2933 -7.2933 -7.2472 -7.2472 -6.0083 -6.0083 -5.9906 -5.9906 0.9515 0.9515 0.9718 0.9718 3.0165 3.0165 3.0717 3.0717 3.4259 3.4259 3.5891 3.5891 4.4078 4.4078 4.5275 4.5275 4.5735 4.5735 4.7122 4.7122 5.2932 5.2932 5.4530 5.4530 5.5398 5.5398 5.5741 5.5741 5.6542 5.6542 5.7642 5.7642 6.0197 6.0197 6.2160 6.2160 6.3412 6.3412 6.3745 6.3745 6.9047 6.9047 6.9531 6.9531 7.2701 7.2701 7.4700 7.4700 10.9767 10.9767 10.9932 10.9932 11.0526 11.0526 11.1007 11.1007 11.5350 11.5350 11.6725 11.6725 12.7453 12.7453 13.0286 13.0286 13.8067 13.8067 13.8408 13.8408 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 k = 0.2000 0.3464-0.0000 ( 7114 PWs) bands (ev): -32.3770 -32.3770 -32.3769 -32.3769 -32.3512 -32.3512 -32.3511 -32.3511 -13.8801 -13.8801 -13.8795 -13.8795 -13.6850 -13.6850 -13.6832 -13.6832 -12.7621 -12.7621 -12.7616 -12.7616 -12.4411 -12.4411 -12.4401 -12.4401 -12.1799 -12.1799 -12.1738 -12.1738 -12.0309 -12.0309 -12.0276 -12.0276 -7.8645 -7.8645 -7.8528 -7.8528 -7.7111 -7.7111 -7.7014 -7.7014 -7.5397 -7.5397 -7.5172 -7.5172 -6.1006 -6.1006 -6.0749 -6.0749 0.8328 0.8328 0.8577 0.8577 2.9143 2.9143 2.9366 2.9366 3.8458 3.8458 3.9569 3.9569 4.2885 4.2885 4.4282 4.4282 4.6487 4.6487 4.9875 4.9875 5.0048 5.0048 5.1152 5.1152 5.3156 5.3156 5.4769 5.4769 5.7478 5.7478 5.8107 5.8107 5.9313 5.9313 6.0484 6.0484 6.1405 6.1405 6.4655 6.4655 6.8508 6.8508 7.1301 7.1301 7.3323 7.3323 7.5507 7.5507 10.7152 10.7152 10.7901 10.7901 11.1280 11.1280 11.1481 11.1481 11.7604 11.7604 11.9595 11.9595 12.6696 12.6696 13.0579 13.0579 13.7986 13.7986 13.8428 13.8428 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 k = 0.2000 0.3464 0.0777 ( 7121 PWs) bands (ev): -32.3770 -32.3770 -32.3770 -32.3770 -32.3511 -32.3511 -32.3511 -32.3511 -13.8800 -13.8800 -13.8796 -13.8796 -13.6849 -13.6849 -13.6833 -13.6833 -12.7620 -12.7620 -12.7616 -12.7616 -12.4410 -12.4410 -12.4403 -12.4403 -12.1789 -12.1789 -12.1749 -12.1749 -12.0301 -12.0301 -12.0284 -12.0284 -7.8627 -7.8627 -7.8547 -7.8547 -7.7105 -7.7105 -7.7021 -7.7021 -7.5395 -7.5395 -7.5173 -7.5173 -6.0996 -6.0996 -6.0758 -6.0758 0.8335 0.8335 0.8571 0.8571 2.9145 2.9145 2.9350 2.9350 3.8817 3.8817 3.9411 3.9411 4.2806 4.2806 4.3428 4.3428 4.7520 4.7520 4.8635 4.8635 5.1236 5.1236 5.2206 5.2206 5.2602 5.2602 5.4977 5.4977 5.6440 5.6440 5.6903 5.6903 6.0260 6.0260 6.1227 6.1227 6.1799 6.1799 6.2991 6.2991 7.0050 7.0050 7.1139 7.1139 7.3564 7.3564 7.4738 7.4738 10.7353 10.7353 10.7731 10.7731 11.1331 11.1331 11.1433 11.1433 11.7971 11.7971 11.8930 11.8930 12.7917 12.7917 12.9877 12.9877 13.6872 13.6872 13.7557 13.7557 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 k = 0.2000 0.4619-0.0000 ( 7096 PWs) bands (ev): -32.3626 -32.3626 -32.3625 -32.3625 -32.3466 -32.3466 -32.3466 -32.3466 -13.9863 -13.9863 -13.9856 -13.9856 -13.7321 -13.7321 -13.7292 -13.7292 -12.9071 -12.9071 -12.9068 -12.9068 -12.4640 -12.4640 -12.4605 -12.4605 -12.2130 -12.2130 -12.2091 -12.2091 -12.0795 -12.0795 -12.0778 -12.0778 -7.7606 -7.7606 -7.6974 -7.6974 -7.6272 -7.6272 -7.5054 -7.5054 -7.4307 -7.4307 -7.3570 -7.3570 -6.0602 -6.0602 -6.0283 -6.0283 0.9499 0.9499 0.9827 0.9827 3.0697 3.0697 3.1271 3.1271 3.5409 3.5409 3.7998 3.7998 4.1478 4.1478 4.3563 4.3563 4.4844 4.4844 4.7359 4.7359 5.1928 5.1928 5.2546 5.2546 5.3926 5.3926 5.5141 5.5141 5.5956 5.5956 5.7413 5.7413 5.8989 5.8989 6.2208 6.2208 6.4431 6.4431 6.4861 6.4861 7.0867 7.0867 7.1589 7.1589 7.2693 7.2693 7.5562 7.5562 10.8992 10.8992 10.9426 10.9426 11.0757 11.0757 11.1133 11.1133 11.2933 11.2933 11.4942 11.4942 12.5315 12.5315 13.2080 13.2080 13.7645 13.7645 14.0170 14.0171 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 k = 0.2000 0.4619 0.0777 ( 7105 PWs) bands (ev): -32.3626 -32.3626 -32.3625 -32.3625 -32.3466 -32.3466 -32.3466 -32.3466 -13.9862 -13.9862 -13.9856 -13.9856 -13.7320 -13.7320 -13.7292 -13.7292 -12.9072 -12.9072 -12.9066 -12.9066 -12.4640 -12.4640 -12.4606 -12.4606 -12.2124 -12.2124 -12.2097 -12.2097 -12.0791 -12.0791 -12.0782 -12.0782 -7.7555 -7.7555 -7.7055 -7.7055 -7.6254 -7.6254 -7.5091 -7.5091 -7.4175 -7.4175 -7.3653 -7.3653 -6.0597 -6.0597 -6.0288 -6.0288 0.9500 0.9500 0.9826 0.9826 3.0760 3.0760 3.1150 3.1150 3.6006 3.6006 3.7299 3.7299 4.1561 4.1561 4.2564 4.2564 4.6344 4.6344 4.7840 4.7840 5.1172 5.1172 5.2321 5.2321 5.3890 5.3890 5.4882 5.4882 5.6014 5.6014 5.7000 5.7000 6.0183 6.0183 6.1807 6.1807 6.4349 6.4349 6.4453 6.4453 7.1492 7.1492 7.2140 7.2140 7.2795 7.2795 7.4682 7.4682 10.9121 10.9121 10.9338 10.9338 11.0906 11.0906 11.1115 11.1115 11.3224 11.3224 11.4215 11.4215 12.6895 12.6895 13.0110 13.0110 13.8428 13.8428 13.9835 13.9835 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 k = 0.2000 0.5774-0.0000 ( 7128 PWs) bands (ev): -32.3559 -32.3559 -32.3558 -32.3558 -32.3461 -32.3461 -32.3460 -32.3460 -14.0266 -14.0266 -14.0258 -14.0258 -13.7476 -13.7476 -13.7444 -13.7444 -12.9633 -12.9633 -12.9631 -12.9631 -12.4720 -12.4720 -12.4672 -12.4672 -12.2213 -12.2213 -12.2193 -12.2193 -12.0990 -12.0990 -12.0987 -12.0987 -7.7440 -7.7440 -7.6468 -7.6468 -7.6377 -7.6377 -7.4431 -7.4431 -7.3550 -7.3550 -7.2682 -7.2682 -6.0348 -6.0348 -6.0007 -6.0007 1.0117 1.0117 1.0493 1.0493 3.1679 3.1679 3.2540 3.2540 3.4023 3.4023 3.7227 3.7227 4.1075 4.1075 4.2914 4.2914 4.3184 4.3184 4.7103 4.7103 5.0511 5.0511 5.3562 5.3562 5.4083 5.4083 5.6091 5.6091 5.6434 5.6434 5.7188 5.7188 5.7785 5.7785 6.2713 6.2713 6.5377 6.5377 6.6042 6.6042 7.1050 7.1050 7.1583 7.1583 7.3037 7.3037 7.5660 7.5660 10.9608 10.9608 10.9953 10.9953 11.0345 11.0345 11.1699 11.1699 11.2065 11.2065 11.3214 11.3214 12.4093 12.4093 13.1939 13.1939 13.6703 13.6703 14.0592 14.0592 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 k = 0.2000 0.5774 0.0777 ( 7097 PWs) bands (ev): -32.3559 -32.3559 -32.3558 -32.3558 -32.3461 -32.3461 -32.3460 -32.3460 -14.0265 -14.0265 -14.0258 -14.0258 -13.7475 -13.7475 -13.7444 -13.7444 -12.9635 -12.9635 -12.9629 -12.9629 -12.4720 -12.4720 -12.4672 -12.4672 -12.2211 -12.2211 -12.2194 -12.2194 -12.0989 -12.0989 -12.0987 -12.0987 -7.7422 -7.7422 -7.6558 -7.6558 -7.6310 -7.6310 -7.4449 -7.4449 -7.3489 -7.3489 -7.2720 -7.2720 -6.0338 -6.0338 -6.0016 -6.0016 1.0123 1.0123 1.0488 1.0488 3.1785 3.1785 3.2298 3.2298 3.4732 3.4732 3.6242 3.6242 4.1199 4.1199 4.2275 4.2275 4.4691 4.4691 4.7057 4.7057 5.0350 5.0350 5.2480 5.2480 5.4546 5.4546 5.5711 5.5711 5.6331 5.6331 5.6881 5.6881 5.9527 5.9527 6.1682 6.1682 6.5545 6.5545 6.5879 6.5879 7.1454 7.1454 7.2032 7.2032 7.3278 7.3278 7.4867 7.4867 10.9863 10.9863 10.9985 10.9985 11.0675 11.0675 11.1665 11.1665 11.1874 11.1874 11.2514 11.2514 12.5813 12.5813 12.9410 12.9410 13.8570 13.8570 14.0485 14.0485 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 k = 0.3000 0.5196-0.0000 ( 7116 PWs) bands (ev): -32.3526 -32.3526 -32.3526 -32.3526 -32.3466 -32.3466 -32.3465 -32.3465 -14.0406 -14.0406 -14.0402 -14.0402 -13.6895 -13.6895 -13.6864 -13.6864 -13.0579 -13.0579 -13.0578 -13.0578 -12.4146 -12.4146 -12.4073 -12.4073 -12.2945 -12.2945 -12.2928 -12.2928 -12.1235 -12.1235 -12.1226 -12.1226 -7.6132 -7.6132 -7.5892 -7.5892 -7.5190 -7.5190 -7.4370 -7.4370 -7.3568 -7.3568 -7.3292 -7.3292 -6.0548 -6.0548 -6.0132 -6.0132 1.0402 1.0402 1.0842 1.0842 3.2711 3.2711 3.3365 3.3365 3.5394 3.5394 3.7161 3.7161 3.9360 3.9360 4.1031 4.1031 4.3838 4.3838 4.5123 4.5123 4.9805 4.9805 5.1286 5.1286 5.4754 5.4754 5.5422 5.5422 5.6290 5.6290 5.6737 5.6737 5.9498 5.9498 6.1365 6.1365 6.6198 6.6198 6.6784 6.6784 7.2367 7.2367 7.2499 7.2499 7.4111 7.4111 7.5088 7.5088 10.8446 10.8446 11.0044 11.0044 11.0143 11.0143 11.1598 11.1598 11.2065 11.2065 11.2500 11.2500 12.3150 12.3150 13.1997 13.1997 13.5552 13.5552 14.1710 14.1714 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 k = 0.3000 0.5196 0.0777 ( 7088 PWs) bands (ev): -32.3526 -32.3526 -32.3526 -32.3526 -32.3465 -32.3465 -32.3465 -32.3465 -14.0405 -14.0405 -14.0403 -14.0403 -13.6895 -13.6895 -13.6864 -13.6864 -13.0583 -13.0583 -13.0573 -13.0573 -12.4146 -12.4146 -12.4072 -12.4072 -12.2942 -12.2942 -12.2930 -12.2930 -12.1233 -12.1233 -12.1227 -12.1227 -7.6122 -7.6122 -7.5908 -7.5908 -7.5184 -7.5184 -7.4370 -7.4370 -7.3559 -7.3559 -7.3300 -7.3300 -6.0545 -6.0545 -6.0135 -6.0135 1.0408 1.0408 1.0836 1.0836 3.2762 3.2762 3.3280 3.3280 3.5922 3.5922 3.6999 3.6999 3.8883 3.8883 3.9893 3.9893 4.5539 4.5539 4.6808 4.6808 4.8438 4.8438 4.9756 4.9756 5.5222 5.5222 5.5862 5.5862 5.6060 5.6060 5.6625 5.6625 6.0034 6.0034 6.0968 6.0968 6.6332 6.6332 6.6632 6.6632 7.2900 7.2900 7.3096 7.3096 7.3708 7.3708 7.4450 7.4450 10.8992 10.8992 10.9911 10.9911 11.0235 11.0235 11.0809 11.0809 11.2160 11.2160 11.2387 11.2387 12.4954 12.4954 12.8854 12.8854 13.8303 13.8303 14.1208 14.1208 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 the Fermi energy is 8.3672 ev ! total energy = -571.37368578 Ry Harris-Foulkes estimate = -571.37368578 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.81245467 Ry hartree contribution = 143.90013885 Ry xc contribution = -133.52617078 Ry ewald contribution = -390.93519919 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Y2CxNOx2.save init_run : 4.36s CPU 4.56s WALL ( 1 calls) electrons : 160.31s CPU 164.63s WALL ( 1 calls) Called by init_run: wfcinit : 3.94s CPU 4.04s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 139.95s CPU 142.74s WALL ( 16 calls) sum_band : 18.58s CPU 19.28s WALL ( 16 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.11s CPU 0.11s WALL ( 17 calls) newd : 1.55s CPU 2.13s WALL ( 17 calls) mix_rho : 0.09s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.48s WALL ( 924 calls) cegterg : 134.10s CPU 135.78s WALL ( 448 calls) Called by sum_band: sum_band:bec : 2.78s CPU 2.78s WALL ( 448 calls) addusdens : 0.87s CPU 1.36s WALL ( 16 calls) Called by *egterg: h_psi : 68.95s CPU 70.05s WALL ( 1883 calls) s_psi : 8.52s CPU 8.56s WALL ( 1883 calls) g_psi : 0.19s CPU 0.22s WALL ( 1407 calls) cdiaghg : 39.46s CPU 40.10s WALL ( 1855 calls) cegterg:over : 6.98s CPU 6.95s WALL ( 1407 calls) cegterg:upda : 6.00s CPU 5.96s WALL ( 1407 calls) cegterg:last : 2.19s CPU 2.24s WALL ( 448 calls) cdiaghg:chol : 2.36s CPU 2.46s WALL ( 1855 calls) cdiaghg:inve : 1.83s CPU 1.84s WALL ( 1855 calls) cdiaghg:para : 3.28s CPU 3.28s WALL ( 3710 calls) Called by h_psi: h_psi:vloc : 50.38s CPU 51.33s WALL ( 1883 calls) h_psi:vnl : 18.28s CPU 18.43s WALL ( 1883 calls) add_vuspsi : 9.49s CPU 9.54s WALL ( 1883 calls) General routines calbec : 12.16s CPU 12.29s WALL ( 2331 calls) fft : 0.24s CPU 0.25s WALL ( 511 calls) ffts : 0.05s CPU 0.03s WALL ( 132 calls) fftw : 54.79s CPU 55.79s WALL ( 654108 calls) interpolate : 0.11s CPU 0.09s WALL ( 132 calls) Parallel routines fft_scatter : 23.61s CPU 24.32s WALL ( 654751 calls) PWSCF : 2m50.18s CPU 2m58.44s WALL This run was terminated on: 17: 9:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=