Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:53:17 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 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 16 16 4 498 498 78 Max 17 17 5 502 502 87 Sum 583 583 163 18029 18029 2947 bravais-lattice index = 14 lattice parameter (alat) = 5.0928 a.u. unit-cell volume = 185.6197 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.092812 celldm(2)= 1.000000 celldm(3)= 1.622635 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 1.622635 ) 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 0.616282 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Mn 15.00 54.93800 Mn( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8113173 ) 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 ) ( 0.8113173 ) 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 ) ( 0.8113173 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8113173 ) 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 ) ( 0.8113173 ) 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 ) ( 0.8113173 ) 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 ) ( 0.8113173 ) 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 ) ( 0.8113173 ) 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 ) ( 0.8113173 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8113173 ) 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 ) ( 0.8113173 ) 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 ) ( 0.8113173 ) 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= 64 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1027136), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2054272), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3081409), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1027136), wk = 0.0165289 k( 7) = ( 0.0000000 0.1049728 0.2054272), wk = 0.0165289 k( 8) = ( 0.0000000 0.1049728 -0.3081409), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1027136), wk = 0.0165289 k( 11) = ( 0.0000000 0.2099456 0.2054272), wk = 0.0165289 k( 12) = ( 0.0000000 0.2099456 -0.3081409), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1027136), wk = 0.0165289 k( 15) = ( 0.0000000 0.3149183 0.2054272), wk = 0.0165289 k( 16) = ( 0.0000000 0.3149183 -0.3081409), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1027136), wk = 0.0165289 k( 19) = ( 0.0000000 0.4198911 0.2054272), wk = 0.0165289 k( 20) = ( 0.0000000 0.4198911 -0.3081409), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1027136), wk = 0.0165289 k( 23) = ( 0.0000000 0.5248639 0.2054272), wk = 0.0165289 k( 24) = ( 0.0000000 0.5248639 -0.3081409), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1027136), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2054272), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3081409), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1027136), wk = 0.0330579 k( 31) = ( 0.0909091 0.2624319 0.2054272), wk = 0.0330579 k( 32) = ( 0.0909091 0.2624319 -0.3081409), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1027136), wk = 0.0330579 k( 35) = ( 0.0909091 0.3674047 0.2054272), wk = 0.0330579 k( 36) = ( 0.0909091 0.3674047 -0.3081409), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1027136), wk = 0.0330579 k( 39) = ( 0.0909091 0.4723775 0.2054272), wk = 0.0330579 k( 40) = ( 0.0909091 0.4723775 -0.3081409), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1027136), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2054272), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3081409), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1027136), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2054272), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3081409), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1027136), wk = 0.0330579 k( 51) = ( 0.1818182 0.4198911 0.2054272), wk = 0.0330579 k( 52) = ( 0.1818182 0.4198911 -0.3081409), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1027136), wk = 0.0330579 k( 55) = ( 0.1818182 0.5248639 0.2054272), wk = 0.0330579 k( 56) = ( 0.1818182 0.5248639 -0.3081409), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1027136), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2054272), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3081409), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1027136), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2054272), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3081409), wk = 0.0082645 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0013774 k( 5) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.0909091 0.1666667), wk = 0.0165289 k( 7) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0165289 k( 8) = ( 0.0000000 0.0909091 -0.5000000), wk = 0.0082645 k( 9) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.1818182 0.1666667), wk = 0.0165289 k( 11) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0165289 k( 12) = ( 0.0000000 0.1818182 -0.5000000), wk = 0.0082645 k( 13) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.2727273 0.1666667), wk = 0.0165289 k( 15) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0165289 k( 16) = ( 0.0000000 0.2727273 -0.5000000), wk = 0.0082645 k( 17) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.3636364 0.1666667), wk = 0.0165289 k( 19) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0165289 k( 20) = ( 0.0000000 0.3636364 -0.5000000), wk = 0.0082645 k( 21) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.4545455 0.1666667), wk = 0.0165289 k( 23) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0165289 k( 24) = ( 0.0000000 0.4545455 -0.5000000), wk = 0.0082645 k( 25) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.0909091 0.1666667), wk = 0.0165289 k( 27) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0165289 k( 28) = ( 0.0909091 0.0909091 -0.5000000), wk = 0.0082645 k( 29) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.1818182 0.1666667), wk = 0.0330579 k( 31) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0330579 k( 32) = ( 0.0909091 0.1818182 -0.5000000), wk = 0.0165289 k( 33) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.2727273 0.1666667), wk = 0.0330579 k( 35) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0330579 k( 36) = ( 0.0909091 0.2727273 -0.5000000), wk = 0.0165289 k( 37) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.3636364 0.1666667), wk = 0.0330579 k( 39) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0330579 k( 40) = ( 0.0909091 0.3636364 -0.5000000), wk = 0.0165289 k( 41) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.4545455 0.1666667), wk = 0.0165289 k( 43) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0165289 k( 44) = ( 0.0909091 0.4545455 -0.5000000), wk = 0.0082645 k( 45) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.1818182 0.1666667), wk = 0.0165289 k( 47) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0165289 k( 48) = ( 0.1818182 0.1818182 -0.5000000), wk = 0.0082645 k( 49) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.2727273 0.1666667), wk = 0.0330579 k( 51) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0330579 k( 52) = ( 0.1818182 0.2727273 -0.5000000), wk = 0.0165289 k( 53) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.3636364 0.1666667), wk = 0.0330579 k( 55) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0330579 k( 56) = ( 0.1818182 0.3636364 -0.5000000), wk = 0.0165289 k( 57) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.2727273 0.1666667), wk = 0.0165289 k( 59) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0165289 k( 60) = ( 0.2727273 0.2727273 -0.5000000), wk = 0.0082645 k( 61) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.3636364 0.1666667), wk = 0.0165289 k( 63) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0165289 k( 64) = ( 0.2727273 0.3636364 -0.5000000), wk = 0.0082645 Dense grid: 18029 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 128, 40) NL pseudopotentials 0.07 Mb ( 64, 72) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 502) G-vector shells 0.00 Mb ( 243) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 128, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.09 Mb ( 72, 2, 40) Arrays for rho mixing 0.22 Mb ( 1800, 8) Initial potential from superposition of free atoms starting charge 31.99894, renormalised to 32.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 1.2 secs per-process dynamical memory: 16.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 4.6 secs total energy = -411.51417140 Ry Harris-Foulkes estimate = -412.14388087 Ry estimated scf accuracy < 0.79591471 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 3.1 total cpu time spent up to now is 8.6 secs total energy = -411.62082677 Ry Harris-Foulkes estimate = -412.28888486 Ry estimated scf accuracy < 1.51194908 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -411.91487715 Ry Harris-Foulkes estimate = -411.91618282 Ry estimated scf accuracy < 0.00334588 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 3.0 total cpu time spent up to now is 15.1 secs total energy = -411.91673542 Ry Harris-Foulkes estimate = -411.91680592 Ry estimated scf accuracy < 0.00015775 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-07, avg # of iterations = 2.1 total cpu time spent up to now is 17.9 secs total energy = -411.91675157 Ry Harris-Foulkes estimate = -411.91675396 Ry estimated scf accuracy < 0.00000757 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 2.2 total cpu time spent up to now is 20.7 secs total energy = -411.91675271 Ry Harris-Foulkes estimate = -411.91675287 Ry estimated scf accuracy < 0.00000047 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.3 total cpu time spent up to now is 23.4 secs total energy = -411.91675281 Ry Harris-Foulkes estimate = -411.91675281 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 26.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2273 PWs) bands (ev): -61.4762 -61.4762 -61.2508 -61.2508 -31.4856 -31.4856 -30.9252 -30.9252 -30.1683 -30.1683 -29.8121 -29.8121 -29.6646 -29.6646 -29.5463 -29.5463 5.8239 5.8239 11.3422 11.3422 13.5877 13.5877 13.9498 13.9498 15.7166 15.7166 15.7538 15.7538 16.0457 16.0457 16.0468 16.0468 16.7872 16.7872 16.8716 16.8716 18.8864 18.8864 18.9396 18.9396 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1027 ( 2255 PWs) bands (ev): -61.4558 -61.4558 -61.2635 -61.2635 -31.4246 -31.4246 -30.9388 -30.9388 -30.1534 -30.1534 -29.8022 -29.8022 -29.6746 -29.6746 -29.6155 -29.6155 6.0507 6.0507 10.4795 10.4795 13.8180 13.8180 14.6340 14.6340 15.8137 15.8137 15.8686 15.8686 16.1967 16.1967 16.2120 16.2120 16.6962 16.6962 16.7787 16.7787 18.6804 18.6804 18.7328 18.7328 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2054 ( 2244 PWs) bands (ev): -61.4112 -61.4112 -61.3026 -61.3026 -31.2722 -31.2722 -30.9909 -30.9909 -30.0969 -30.0969 -29.7874 -29.7874 -29.7752 -29.7752 -29.7016 -29.7016 6.7072 6.7072 9.0496 9.0496 14.4042 14.4042 15.2590 15.2590 16.0298 16.0298 16.1023 16.1023 16.5167 16.5167 16.6126 16.6126 16.6170 16.6170 16.6663 16.6663 18.0707 18.0707 18.1209 18.1209 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3081 ( 2232 PWs) bands (ev): -61.3545 -61.3545 -61.3545 -61.3545 -31.1046 -31.1046 -31.1046 -31.1046 -29.9729 -29.9729 -29.9729 -29.9729 -29.7384 -29.7384 -29.7384 -29.7384 7.7358 7.7358 7.7358 7.7358 15.0486 15.0486 15.0486 15.0486 16.2933 16.2933 16.2933 16.2933 16.3740 16.3740 16.3740 16.3740 17.3129 17.3129 17.3129 17.3129 17.3596 17.3596 17.3596 17.3596 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 k = 0.0000 0.1050-0.0000 ( 2247 PWs) bands (ev): -61.4692 -61.4692 -61.2407 -61.2407 -31.4846 -31.4846 -30.9361 -30.9361 -30.1768 -30.1768 -29.8278 -29.8278 -29.6777 -29.6777 -29.5481 -29.5481 6.0574 6.0574 11.1313 11.1313 13.6291 13.6291 14.2069 14.2069 15.6891 15.6891 15.8079 15.8079 16.1024 16.1024 16.2760 16.2760 16.7646 16.7646 16.9745 16.9745 18.8661 18.8661 18.9478 18.9478 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1027 ( 2250 PWs) bands (ev): -61.4534 -61.4534 -61.2577 -61.2577 -31.4245 -31.4245 -30.9492 -30.9492 -30.1617 -30.1617 -29.8179 -29.8179 -29.6879 -29.6879 -29.6177 -29.6177 6.2776 6.2776 10.4308 10.4308 13.8611 13.8611 14.6756 14.6756 15.7654 15.7654 15.9337 15.9337 16.2063 16.2063 16.4185 16.4185 16.6697 16.6697 16.9032 16.9032 18.6114 18.6114 18.7006 18.7006 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2054 ( 2240 PWs) bands (ev): -61.4100 -61.4100 -61.2967 -61.2967 -31.2740 -31.2740 -30.9994 -30.9994 -30.1041 -30.1041 -29.7970 -29.7970 -29.7842 -29.7842 -29.7154 -29.7154 6.9146 6.9146 9.1440 9.1440 14.4730 14.4730 15.2300 15.2300 15.9517 15.9517 16.2020 16.2020 16.4062 16.4062 16.5668 16.5668 16.7458 16.7458 16.8069 16.8069 17.9924 17.9924 18.0703 18.0703 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3081 ( 2258 PWs) bands (ev): -61.3575 -61.3575 -61.3575 -61.3575 -31.1098 -31.1098 -31.1098 -31.1098 -29.9784 -29.9784 -29.9784 -29.9784 -29.7529 -29.7529 -29.7529 -29.7529 7.9030 7.9030 7.9030 7.9030 15.1164 15.1164 15.1164 15.1164 16.1331 16.1331 16.1331 16.1331 16.4495 16.4495 16.4495 16.4495 17.2512 17.2512 17.2512 17.2512 17.3070 17.3070 17.3070 17.3070 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 k = 0.0000 0.2099-0.0000 ( 2235 PWs) bands (ev): -61.4552 -61.4552 -61.2327 -61.2327 -31.4828 -31.4828 -30.9661 -30.9661 -30.2008 -30.2008 -29.8697 -29.8697 -29.7123 -29.7123 -29.5522 -29.5522 6.7294 6.7294 10.6810 10.6810 13.7459 13.7459 14.8575 14.8575 15.1841 15.1841 15.7347 15.7347 16.5007 16.5007 16.5957 16.5957 17.1711 17.1711 17.3440 17.3440 18.6881 18.6881 18.9150 18.9150 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1027 ( 2236 PWs) bands (ev): -61.4417 -61.4417 -61.2466 -61.2466 -31.4245 -31.4245 -30.9777 -30.9777 -30.1848 -30.1848 -29.8599 -29.8599 -29.7228 -29.7228 -29.6220 -29.6220 6.9305 6.9305 10.2859 10.2859 13.9855 13.9855 14.9398 14.9398 15.3203 15.3203 15.8896 15.8896 16.5197 16.5197 16.5365 16.5365 17.2181 17.2181 17.2826 17.2826 18.4408 18.4408 18.6484 18.6484 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2054 ( 2251 PWs) bands (ev): -61.4046 -61.4046 -61.2909 -61.2909 -31.2797 -31.2797 -31.0228 -31.0228 -30.1243 -30.1243 -29.8405 -29.8405 -29.7889 -29.7889 -29.7512 -29.7512 7.5037 7.5037 9.3762 9.3762 14.6293 14.6293 15.1396 15.1396 15.5381 15.5381 16.2805 16.2805 16.3353 16.3353 16.6711 16.6711 17.0941 17.0941 17.1567 17.1567 17.8206 17.8206 17.9882 17.9882 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.3081 ( 2256 PWs) bands (ev): -61.3491 -61.3491 -61.3491 -61.3491 -31.1245 -31.1245 -31.1245 -31.1245 -29.9939 -29.9939 -29.9939 -29.9939 -29.7892 -29.7892 -29.7892 -29.7892 8.3651 8.3651 8.3651 8.3651 15.2250 15.2250 15.2250 15.2250 15.8112 15.8112 15.8112 15.8112 16.7370 16.7370 16.7370 16.7370 17.2043 17.2043 17.2043 17.2043 17.2949 17.2949 17.2949 17.2949 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 k = 0.0000 0.3149-0.0000 ( 2237 PWs) bands (ev): -61.4467 -61.4467 -61.2207 -61.2207 -31.4816 -31.4816 -31.0076 -31.0076 -30.2332 -30.2332 -29.9238 -29.9238 -29.7550 -29.7550 -29.5562 -29.5562 7.7391 7.7391 10.2607 10.2607 13.8334 13.8334 14.4773 14.4773 15.3317 15.3317 15.5566 15.5566 17.0241 17.0241 17.1102 17.1102 17.8427 17.8427 18.3022 18.3022 18.4511 18.4511 18.8492 18.8492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1027 ( 2243 PWs) bands (ev): -61.4331 -61.4331 -61.2372 -61.2372 -31.4259 -31.4259 -31.0170 -31.0170 -30.2162 -30.2162 -29.9143 -29.9143 -29.7657 -29.7657 -29.6261 -29.6261 7.9064 7.9064 10.1011 10.1011 14.0940 14.0940 14.5553 14.5553 15.2046 15.2046 15.7186 15.7186 16.9389 16.9389 17.1352 17.1352 17.8036 17.8036 18.1246 18.1246 18.2197 18.2197 18.5714 18.5714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2054 ( 2236 PWs) bands (ev): -61.3907 -61.3907 -61.2770 -61.2770 -31.2888 -31.2888 -31.0553 -31.0553 -30.1518 -30.1518 -29.8969 -29.8969 -29.7947 -29.7947 -29.7924 -29.7924 8.3675 8.3675 9.6477 9.6477 14.6150 14.6150 14.9536 14.9536 15.0152 15.0152 16.2009 16.2009 16.7343 16.7343 17.2086 17.2086 17.5352 17.5352 17.6745 17.6745 17.7522 17.7522 17.9347 17.9347 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 0.0643 0.0643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3081 ( 2238 PWs) bands (ev): -61.3342 -61.3342 -61.3342 -61.3342 -31.1457 -31.1457 -31.1457 -31.1457 -30.0172 -30.0172 -30.0172 -30.0172 -29.8309 -29.8309 -29.8309 -29.8309 9.0061 9.0061 9.0061 9.0061 14.8379 14.8379 14.8379 14.8379 15.9627 15.9627 15.9627 15.9627 16.8660 16.8660 16.8660 16.8660 17.3421 17.3421 17.3421 17.3421 17.6025 17.6025 17.6025 17.6025 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 0.0005 0.0005 0.0005 0.0005 k = 0.0000 0.4199-0.0000 ( 2246 PWs) bands (ev): -61.4363 -61.4363 -61.2151 -61.2151 -31.4818 -31.4818 -31.0475 -31.0475 -30.2641 -30.2641 -29.9719 -29.9719 -29.7917 -29.7917 -29.5588 -29.5588 8.7848 8.7848 10.1583 10.1583 13.6672 13.6672 13.8695 13.8695 15.2218 15.2218 15.3896 15.3896 17.7926 17.7926 18.2255 18.2255 18.3061 18.3061 18.3553 18.3553 18.7986 18.7986 19.4278 19.4278 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 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 0.4199 0.1027 ( 2248 PWs) bands (ev): -61.4234 -61.4234 -61.2292 -61.2292 -31.4284 -31.4284 -31.0551 -31.0551 -30.2459 -30.2459 -29.9628 -29.9628 -29.8025 -29.8025 -29.6285 -29.6285 8.9102 8.9102 10.1181 10.1181 13.7483 13.7483 14.1350 14.1350 15.0662 15.0662 15.5633 15.5633 17.7934 17.7934 18.1018 18.1018 18.1330 18.1330 18.2910 18.2910 18.5225 18.5225 19.0269 19.0269 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 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 0.4199 0.2054 ( 2244 PWs) bands (ev): -61.3834 -61.3834 -61.2679 -61.2679 -31.2990 -31.2990 -31.0873 -31.0873 -30.1783 -30.1783 -29.9469 -29.9469 -29.8312 -29.8312 -29.7952 -29.7952 9.2378 9.2378 9.9559 9.9559 13.9647 13.9647 14.6452 14.6452 14.9913 14.9913 16.0748 16.0748 17.4476 17.4476 17.5870 17.5870 17.9102 17.9102 18.0475 18.0475 18.2148 18.2148 18.2765 18.2765 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 0.9773 0.9773 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3081 ( 2242 PWs) bands (ev): -61.3251 -61.3251 -61.3251 -61.3251 -31.1673 -31.1673 -31.1673 -31.1673 -30.0424 -30.0424 -30.0424 -30.0424 -29.8630 -29.8630 -29.8630 -29.8630 9.6370 9.6370 9.6370 9.6370 14.2784 14.2784 14.2784 14.2784 16.1799 16.1799 16.1799 16.1799 16.8143 16.8143 16.8143 16.8143 17.9192 17.9192 17.9192 17.9192 18.1056 18.1056 18.1056 18.1056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 2250 PWs) bands (ev): -61.4324 -61.4324 -61.2085 -61.2085 -31.4825 -31.4825 -31.0722 -31.0722 -30.2827 -30.2827 -29.9997 -29.9997 -29.8123 -29.8123 -29.5599 -29.5599 9.1666 9.1666 10.8277 10.8277 12.7921 12.7921 13.8498 13.8498 15.0866 15.0866 15.2874 15.2874 18.0974 18.0974 18.2619 18.2619 18.6284 18.6284 18.7850 18.7850 19.6606 19.6606 20.5308 20.5308 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 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 0.5249 0.1027 ( 2245 PWs) bands (ev): -61.4169 -61.4169 -61.2224 -61.2224 -31.4306 -31.4306 -31.0786 -31.0786 -30.2639 -30.2639 -29.9907 -29.9907 -29.8231 -29.8231 -29.6295 -29.6295 9.2857 9.2857 10.7387 10.7387 12.9432 12.9432 14.1238 14.1238 14.9432 14.9432 15.4699 15.4699 18.0972 18.0972 18.2628 18.2628 18.4394 18.4394 18.6416 18.6416 19.1143 19.1143 20.3141 20.3141 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 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 0.5249 0.2054 ( 2241 PWs) bands (ev): -61.3748 -61.3748 -61.2633 -61.2633 -31.3059 -31.3059 -31.1072 -31.1072 -30.1945 -30.1945 -29.9756 -29.9756 -29.8513 -29.8513 -29.7965 -29.7965 9.6067 9.6067 10.4608 10.4608 13.3506 13.3506 14.4981 14.4981 14.9603 14.9603 15.9944 15.9944 17.6446 17.6446 17.6784 17.6784 18.3657 18.3657 18.4351 18.4351 18.5699 18.5699 19.5938 19.5938 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 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 0.5249-0.3081 ( 2244 PWs) bands (ev): -61.3197 -61.3197 -61.3197 -61.3197 -31.1810 -31.1810 -31.1810 -31.1810 -30.0591 -30.0591 -30.0591 -30.0591 -29.8790 -29.8790 -29.8790 -29.8790 10.0419 10.0419 10.0419 10.0419 13.9234 13.9234 13.9234 13.9234 16.2415 16.2415 16.2415 16.2415 16.7466 16.7466 16.7466 16.7466 18.4698 18.4698 18.4698 18.4698 18.8440 18.8440 18.8440 18.8440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 2241 PWs) bands (ev): -61.4605 -61.4605 -61.2356 -61.2356 -31.4833 -31.4833 -30.9565 -30.9565 -30.1931 -30.1931 -29.8566 -29.8566 -29.7018 -29.7018 -29.5511 -29.5511 6.5107 6.5107 10.8102 10.8102 13.7090 13.7090 14.6705 14.6705 15.3410 15.3410 15.7258 15.7258 16.3576 16.3576 16.5992 16.5992 16.9287 16.9287 17.2450 17.2450 18.7563 18.7563 18.9111 18.9111 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 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1027 ( 2246 PWs) bands (ev): -61.4478 -61.4478 -61.2502 -61.2502 -31.4244 -31.4244 -30.9686 -30.9686 -30.1774 -30.1774 -29.8468 -29.8468 -29.7122 -29.7122 -29.6210 -29.6210 6.7179 6.7179 10.3331 10.3331 13.9485 13.9485 14.8704 14.8704 15.4643 15.4643 15.8889 15.8889 16.3837 16.3837 16.5234 16.5234 16.9893 16.9893 17.1901 17.1901 18.4816 18.4816 18.6457 18.6457 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 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2054 ( 2250 PWs) bands (ev): -61.4061 -61.4061 -61.2939 -61.2939 -31.2778 -31.2778 -31.0153 -31.0153 -30.1178 -30.1178 -29.8260 -29.8260 -29.7884 -29.7884 -29.7404 -29.7404 7.3131 7.3131 9.3064 9.3064 14.5893 14.5893 15.1962 15.1962 15.7312 15.7312 16.0615 16.0615 16.4171 16.4171 16.6571 16.6571 16.8694 16.8694 17.1291 17.1291 17.8823 17.8823 18.0057 18.0057 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 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.3081 ( 2242 PWs) bands (ev): -61.3485 -61.3485 -61.3485 -61.3485 -31.1198 -31.1198 -31.1196 -31.1196 -29.9886 -29.9886 -29.9885 -29.9885 -29.7784 -29.7784 -29.7781 -29.7781 8.2180 8.2180 8.2189 8.2189 15.2574 15.2574 15.2612 15.2612 15.8564 15.8564 15.8602 15.8602 16.6491 16.6491 16.6532 16.6532 17.2153 17.2153 17.2326 17.2326 17.2978 17.2978 17.3126 17.3126 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 k = 0.0909 0.2624-0.0000 ( 2238 PWs) bands (ev): -61.4510 -61.4510 -61.2245 -61.2245 -31.4818 -31.4818 -30.9922 -30.9922 -30.2209 -30.2209 -29.9047 -29.9047 -29.7408 -29.7408 -29.5554 -29.5554 7.3588 7.3588 10.3975 10.3975 13.8123 13.8123 14.7731 14.7731 15.3801 15.3801 15.5106 15.5106 16.4684 16.4684 16.8773 16.8773 17.7827 17.7827 18.0029 18.0029 18.5286 18.5286 18.8540 18.8540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1027 ( 2240 PWs) bands (ev): -61.4353 -61.4353 -61.2414 -61.2414 -31.4251 -31.4251 -31.0023 -31.0023 -30.2042 -30.2042 -29.8949 -29.8949 -29.7515 -29.7515 -29.6253 -29.6253 7.5399 7.5399 10.1647 10.1647 14.0716 14.0716 14.8214 14.8214 15.3541 15.3541 15.6685 15.6685 16.4052 16.4052 16.9113 16.9113 17.7181 17.7181 17.8937 17.8937 18.3146 18.3146 18.5827 18.5827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2054 ( 2240 PWs) bands (ev): -61.3945 -61.3945 -61.2824 -61.2824 -31.2853 -31.2853 -31.0431 -31.0431 -30.1411 -30.1411 -29.8752 -29.8752 -29.7933 -29.7933 -29.7805 -29.7805 8.0451 8.0451 9.5534 9.5534 14.7465 14.7465 14.9909 14.9909 15.3671 15.3671 15.9454 15.9454 16.4555 16.4555 16.9639 16.9639 17.3058 17.3058 17.6740 17.6740 17.8222 17.8222 17.9315 17.9315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3081 ( 2244 PWs) bands (ev): -61.3393 -61.3393 -61.3393 -61.3393 -31.1379 -31.1379 -31.1375 -31.1375 -30.0073 -30.0073 -30.0071 -30.0071 -29.8185 -29.8185 -29.8178 -29.8178 8.7701 8.7701 8.7729 8.7729 15.1532 15.1532 15.1589 15.1589 15.7238 15.7238 15.7311 15.7311 16.8061 16.8061 16.8142 16.8142 17.1338 17.1338 17.1458 17.1458 17.6058 17.6058 17.6133 17.6133 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 0.0004 0.0004 0.0002 0.0002 k = 0.0909 0.3674-0.0000 ( 2237 PWs) bands (ev): -61.4374 -61.4374 -61.2166 -61.2166 -31.4814 -31.4814 -31.0324 -31.0324 -30.2516 -30.2516 -29.9558 -29.9558 -29.7814 -29.7814 -29.5588 -29.5588 8.4422 8.4422 10.1110 10.1110 13.8723 13.8723 14.0851 14.0851 15.2572 15.2572 15.5016 15.5016 17.1507 17.1507 17.5592 17.5592 18.3389 18.3389 18.5084 18.5084 18.7999 18.7999 19.1764 19.1764 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 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1027 ( 2247 PWs) bands (ev): -61.4260 -61.4260 -61.2327 -61.2327 -31.4272 -31.4272 -31.0407 -31.0407 -30.2338 -30.2338 -29.9463 -29.9463 -29.7923 -29.7923 -29.6289 -29.6289 8.5807 8.5807 10.0415 10.0415 14.1372 14.1372 14.1654 14.1654 15.1788 15.1788 15.5917 15.5917 17.0555 17.0555 17.5111 17.5111 18.2014 18.2014 18.3852 18.3852 18.5106 18.5106 18.8420 18.8420 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 0.2873 0.2873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2054 ( 2241 PWs) bands (ev): -61.3850 -61.3850 -61.2716 -61.2716 -31.2949 -31.2949 -31.0752 -31.0752 -30.1669 -30.1669 -29.9274 -29.9274 -29.8215 -29.8215 -29.7977 -29.7977 8.9475 8.9475 9.8107 9.8107 14.3585 14.3585 14.8303 14.8303 15.0056 15.0056 16.0381 16.0381 16.8797 16.8797 17.3026 17.3026 17.6778 17.6778 17.7963 17.7963 18.1645 18.1645 18.4054 18.4054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.3081 ( 2240 PWs) bands (ev): -61.3282 -61.3282 -61.3282 -61.3282 -31.1594 -31.1594 -31.1587 -31.1587 -30.0301 -30.0301 -30.0298 -30.0298 -29.8571 -29.8571 -29.8560 -29.8560 9.4082 9.4082 9.4139 9.4139 14.6102 14.6102 14.6119 14.6119 16.0500 16.0500 16.0523 16.0523 16.8028 16.8028 16.8067 16.8067 17.2452 17.2452 17.2532 17.2532 18.2328 18.2328 18.2428 18.2428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 2254 PWs) bands (ev): -61.4344 -61.4344 -61.2110 -61.2110 -31.4820 -31.4820 -31.0644 -31.0644 -30.2754 -30.2754 -29.9940 -29.9940 -29.8109 -29.8109 -29.5610 -29.5610 9.2027 9.2027 10.3846 10.3846 13.2648 13.2648 13.8699 13.8699 15.0945 15.0945 15.3154 15.3154 18.0205 18.0205 18.1209 18.1209 18.1760 18.1760 18.7331 18.7331 19.3747 19.3747 20.2877 20.2877 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 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 = 0.0909 0.4724 0.1027 ( 2240 PWs) bands (ev): -61.4164 -61.4164 -61.2234 -61.2234 -31.4297 -31.4297 -31.0711 -31.0711 -30.2565 -30.2565 -29.9844 -29.9844 -29.8218 -29.8218 -29.6310 -29.6310 9.3129 9.3129 10.3531 10.3531 13.3916 13.3916 14.1449 14.1449 14.9961 14.9961 15.4505 15.4505 17.8881 17.8881 17.9614 17.9614 18.3498 18.3498 18.4607 18.4607 19.0342 19.0342 19.9480 19.9480 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 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 = 0.0909 0.4724 0.2054 ( 2242 PWs) bands (ev): -61.3761 -61.3761 -61.2651 -61.2651 -31.3036 -31.3036 -31.1009 -31.1009 -30.1871 -30.1871 -29.9660 -29.9660 -29.8509 -29.8509 -29.8007 -29.8007 9.5926 9.5926 10.2128 10.2128 13.7020 13.7020 14.5843 14.5843 15.0020 15.0020 15.9303 15.9303 17.5023 17.5023 17.6189 17.6189 17.8042 17.8042 18.0148 18.0148 18.7237 18.7237 19.4162 19.4162 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 0.4362 0.4362 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3081 ( 2238 PWs) bands (ev): -61.3200 -61.3200 -61.3200 -61.3200 -31.1771 -31.1771 -31.1763 -31.1763 -30.0497 -30.0497 -30.0495 -30.0495 -29.8826 -29.8826 -29.8813 -29.8813 9.9314 9.9314 9.9406 9.9406 14.1352 14.1352 14.1414 14.1414 16.2174 16.2174 16.2197 16.2197 16.7446 16.7446 16.7453 16.7453 17.7303 17.7303 17.7407 17.7407 19.0103 19.0103 19.0280 19.0280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 2244 PWs) bands (ev): -61.4293 -61.4293 -61.2058 -61.2058 -31.4824 -31.4824 -31.0764 -31.0764 -30.2842 -30.2842 -30.0079 -30.0079 -29.8216 -29.8216 -29.5615 -29.5615 9.3044 9.3044 10.9752 10.9752 12.7051 12.7051 13.8628 13.8628 15.0473 15.0473 15.2383 15.2383 18.1053 18.1053 18.3448 18.3448 18.4036 18.4036 18.7308 18.7308 19.8879 19.8879 21.2574 21.2574 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 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 = 0.0909 0.5774 0.1027 ( 2246 PWs) bands (ev): -61.4148 -61.4148 -61.2215 -61.2215 -31.4308 -31.4308 -31.0827 -31.0827 -30.2651 -30.2651 -29.9984 -29.9984 -29.8326 -29.8326 -29.6317 -29.6317 9.4148 9.4148 10.8657 10.8657 12.8906 12.8906 14.1310 14.1310 14.9243 14.9243 15.3896 15.3896 17.9907 17.9907 18.2599 18.2599 18.4286 18.4286 18.5510 18.5510 19.3107 19.3107 21.0883 21.0883 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 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 = 0.0909 0.5774 0.2054 ( 2240 PWs) bands (ev): -61.3724 -61.3724 -61.2623 -61.2623 -31.3070 -31.3070 -31.1108 -31.1108 -30.1947 -30.1947 -29.9801 -29.9801 -29.8615 -29.8615 -29.8017 -29.8017 9.7227 9.7227 10.5633 10.5633 13.3614 13.3614 14.5214 14.5214 14.9687 14.9687 15.8796 15.8796 17.5670 17.5670 17.7875 17.7875 17.9935 17.9935 18.1963 18.1963 19.0511 19.0511 20.4044 20.4044 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 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.3081 ( 2246 PWs) bands (ev): -61.3188 -61.3188 -61.3188 -61.3188 -31.1840 -31.1840 -31.1831 -31.1831 -30.0576 -30.0576 -30.0574 -30.0574 -29.8912 -29.8912 -29.8899 -29.8899 10.1372 10.1372 10.1482 10.1482 13.9444 13.9444 13.9524 13.9524 16.2397 16.2397 16.2423 16.2423 16.7144 16.7144 16.7145 16.7145 18.0163 18.0163 18.0291 18.0291 19.5917 19.5917 19.6170 19.6170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 2233 PWs) bands (ev): -61.4393 -61.4393 -61.2152 -61.2152 -31.4812 -31.4812 -31.0263 -31.0263 -30.2460 -30.2460 -29.9500 -29.9500 -29.7784 -29.7784 -29.5593 -29.5593 8.3112 8.3112 10.1250 10.1250 13.8672 13.8672 14.3111 14.3111 15.0476 15.0476 16.1477 16.1477 16.1962 16.1962 17.4944 17.4944 18.3726 18.3726 18.5699 18.5699 18.7886 18.7886 19.1859 19.1859 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 0.5801 0.5801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1027 ( 2236 PWs) bands (ev): -61.4254 -61.4254 -61.2309 -61.2309 -31.4266 -31.4266 -31.0349 -31.0349 -30.2282 -30.2282 -29.9400 -29.9400 -29.7894 -29.7894 -29.6296 -29.6296 8.4547 8.4547 10.0383 10.0383 14.1439 14.1439 14.3854 14.3854 15.1173 15.1173 16.0718 16.0718 16.1615 16.1615 17.4074 17.4074 18.2810 18.2810 18.4264 18.4264 18.5187 18.5187 18.8590 18.8590 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2054 ( 2236 PWs) bands (ev): -61.3845 -61.3845 -61.2724 -61.2724 -31.2934 -31.2934 -31.0703 -31.0703 -30.1616 -30.1616 -29.9182 -29.9182 -29.8191 -29.8191 -29.8009 -29.8009 8.8355 8.8355 9.7690 9.7690 14.5916 14.5916 14.9153 14.9153 15.0993 15.0993 16.0452 16.0452 16.3260 16.3260 17.1028 17.1028 17.6398 17.6398 17.8172 17.8172 18.2239 18.2239 18.4767 18.4767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.3081 ( 2240 PWs) bands (ev): -61.3294 -61.3294 -61.3294 -61.3294 -31.1562 -31.1562 -31.1553 -31.1553 -30.0239 -30.0239 -30.0234 -30.0234 -29.8569 -29.8569 -29.8554 -29.8554 9.3249 9.3249 9.3325 9.3325 14.8544 14.8544 14.8553 14.8553 15.8813 15.8813 15.8853 15.8853 16.7740 16.7740 16.7821 16.7821 17.0022 17.0022 17.0111 17.0111 18.3081 18.3081 18.3172 18.3172 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 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 2235 PWs) bands (ev): -61.4291 -61.4291 -61.2091 -61.2091 -31.4814 -31.4814 -31.0578 -31.0578 -30.2681 -30.2681 -29.9913 -29.9913 -29.8133 -29.8133 -29.5627 -29.5627 9.3282 9.3282 10.0430 10.0430 13.7250 13.7250 13.9123 13.9123 14.7007 14.7007 15.8755 15.8755 16.9938 16.9938 18.1716 18.1716 18.2678 18.2678 18.6839 18.6839 19.3658 19.3658 20.3515 20.3515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1027 ( 2238 PWs) bands (ev): -61.4141 -61.4141 -61.2263 -61.2263 -31.4288 -31.4288 -31.0649 -31.0649 -30.2492 -30.2492 -29.9809 -29.9809 -29.8247 -29.8247 -29.6334 -29.6334 9.4199 9.4199 10.0422 10.0422 13.8790 13.8790 14.1368 14.1368 14.7428 14.7428 15.8637 15.8637 16.9037 16.9037 17.7482 17.7482 18.3483 18.3483 18.5992 18.5992 19.0611 19.0611 19.9765 19.9765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2054 ( 2238 PWs) bands (ev): -61.3750 -61.3750 -61.2665 -61.2665 -31.3017 -31.3017 -31.0958 -31.0958 -30.1792 -30.1792 -29.9569 -29.9569 -29.8550 -29.8550 -29.8081 -29.8081 9.6411 9.6411 10.0061 10.0061 14.1475 14.1475 14.6283 14.6283 15.0481 15.0481 16.0512 16.0512 16.7512 16.7512 17.2439 17.2439 17.5992 17.5992 17.9617 17.9617 18.9074 18.9074 19.4978 19.4978 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3081 ( 2238 PWs) bands (ev): -61.3211 -61.3211 -61.3211 -61.3211 -31.1739 -31.1739 -31.1725 -31.1725 -30.0381 -30.0381 -30.0375 -30.0375 -29.8920 -29.8920 -29.8898 -29.8898 9.8623 9.8623 9.8764 9.8764 14.4363 14.4363 14.4460 14.4460 16.1837 16.1837 16.1847 16.1847 16.7076 16.7076 16.7079 16.7079 17.0766 17.0766 17.0788 17.0788 19.1750 19.1750 19.1892 19.1892 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 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 2246 PWs) bands (ev): -61.4260 -61.4260 -61.2073 -61.2073 -31.4819 -31.4819 -31.0766 -31.0766 -30.2807 -30.2807 -30.0159 -30.0159 -29.8342 -29.8342 -29.5646 -29.5646 9.6205 9.6205 10.6089 10.6089 13.1566 13.1566 13.8630 13.8630 14.5686 14.5686 15.7005 15.7005 17.5780 17.5780 18.1870 18.1870 18.6279 18.6279 18.6890 18.6890 19.7601 19.7601 20.9897 20.9897 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1027 ( 2246 PWs) bands (ev): -61.4120 -61.4120 -61.2220 -61.2220 -31.4305 -31.4305 -31.0829 -31.0829 -30.2611 -30.2611 -30.0052 -30.0052 -29.8457 -29.8457 -29.6357 -29.6357 9.7068 9.7068 10.5730 10.5730 13.3292 13.3292 14.1282 14.1282 14.5970 14.5970 15.7049 15.7049 17.5117 17.5117 17.8732 17.8732 18.2614 18.2614 18.9843 18.9843 19.3255 19.3255 20.9488 20.9488 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 0.2797 0.2797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.2054 ( 2245 PWs) bands (ev): -61.3707 -61.3707 -61.2641 -61.2641 -31.3071 -31.3071 -31.1112 -31.1112 -30.1890 -30.1890 -29.9798 -29.9798 -29.8764 -29.8764 -29.8120 -29.8120 9.9308 9.9308 10.4438 10.4438 13.7163 13.7163 14.4839 14.4839 15.0136 15.0136 15.9196 15.9196 17.2512 17.2512 17.4994 17.4994 17.5789 17.5789 17.9994 17.9994 19.5712 19.5712 20.6340 20.6340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4885 0.4885 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.3081 ( 2246 PWs) bands (ev): -61.3179 -61.3179 -61.3179 -61.3179 -31.1848 -31.1848 -31.1831 -31.1831 -30.0463 -30.0463 -30.0457 -30.0457 -29.9127 -29.9127 -29.9102 -29.9102 10.1998 10.1998 10.2194 10.2194 14.1444 14.1444 14.1601 14.1601 16.2689 16.2689 16.2711 16.2711 16.6542 16.6542 16.6572 16.6572 17.3855 17.3855 17.3883 17.3883 20.0932 20.0932 20.1148 20.1148 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 0.9998 0.9998 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 2253 PWs) bands (ev): -61.4259 -61.4259 -61.2096 -61.2096 -31.4816 -31.4816 -31.0760 -31.0760 -30.2783 -30.2783 -30.0192 -30.0192 -29.8403 -29.8403 -29.5662 -29.5662 10.0217 10.0217 10.1534 10.1534 13.6185 13.6185 13.7348 13.7348 14.2439 14.2439 16.1925 16.1925 16.9368 16.9368 18.2575 18.2575 18.5383 18.5383 18.8993 18.8993 19.7043 19.7043 20.8706 20.8706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1027 ( 2244 PWs) bands (ev): -61.4119 -61.4119 -61.2204 -61.2204 -31.4302 -31.4302 -31.0824 -31.0824 -30.2583 -30.2583 -30.0080 -30.0080 -29.8519 -29.8519 -29.6377 -29.6377 10.0621 10.0621 10.1860 10.1860 13.8212 13.8212 13.9106 13.9106 14.3709 14.3709 16.1760 16.1760 16.8804 16.8804 17.8313 17.8313 18.1818 18.1818 19.2743 19.2743 19.2941 19.2941 20.8967 20.8967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2054 ( 2252 PWs) bands (ev): -61.3730 -61.3730 -61.2643 -61.2643 -31.3070 -31.3070 -31.1108 -31.1108 -30.1853 -30.1853 -29.9789 -29.9789 -29.8837 -29.8837 -29.8175 -29.8175 10.1538 10.1538 10.2366 10.2366 14.0453 14.0453 14.2966 14.2966 15.0323 15.0323 16.2502 16.2502 16.7354 16.7354 17.2804 17.2804 17.4372 17.4372 18.0502 18.0502 19.7704 19.7704 20.6486 20.6486 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 0.9893 0.9893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.3081 ( 2246 PWs) bands (ev): -61.3177 -61.3177 -61.3177 -61.3177 -31.1847 -31.1847 -31.1828 -31.1828 -30.0384 -30.0384 -30.0374 -30.0374 -29.9251 -29.9251 -29.9218 -29.9218 10.2206 10.2206 10.2433 10.2433 14.2660 14.2660 14.2854 14.2854 16.3633 16.3633 16.3635 16.3635 16.6290 16.6290 16.6399 16.6399 17.0020 17.0020 17.0112 17.0112 20.2226 20.2226 20.2395 20.2395 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 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 2245 PWs) bands (ev): -61.4253 -61.4253 -61.2028 -61.2028 -31.4816 -31.4816 -31.0825 -31.0825 -30.2813 -30.2813 -30.0299 -30.0299 -29.8507 -29.8507 -29.5676 -29.5676 10.0543 10.0543 10.4780 10.4780 13.4662 13.4662 13.8119 13.8119 14.0726 14.0726 16.2846 16.2846 17.0085 17.0085 18.2825 18.2825 18.4684 18.4684 19.4105 19.4105 19.7517 19.7517 20.5182 20.5182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1027 ( 2240 PWs) bands (ev): -61.4089 -61.4089 -61.2177 -61.2177 -31.4307 -31.4307 -31.0886 -31.0886 -30.2611 -30.2611 -30.0183 -30.0183 -29.8627 -29.8627 -29.6392 -29.6392 10.1051 10.1051 10.4784 10.4784 13.6643 13.6643 14.0627 14.0627 14.1398 14.1398 16.2589 16.2589 16.9489 16.9489 17.9230 17.9230 18.0863 18.0863 19.3040 19.3040 19.8029 19.8029 20.7748 20.7748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.2054 ( 2253 PWs) bands (ev): -61.3692 -61.3692 -61.2646 -61.2646 -31.3089 -31.3089 -31.1162 -31.1162 -30.1868 -30.1868 -29.9870 -29.9870 -29.8953 -29.8953 -29.8212 -29.8212 10.2310 10.2310 10.4554 10.4554 13.9542 13.9542 14.2439 14.2439 14.9981 14.9981 16.2844 16.2844 16.8403 16.8403 17.3635 17.3635 17.3702 17.3702 18.0246 18.0246 20.4359 20.4359 21.0747 21.0747 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.3081 ( 2244 PWs) bands (ev): -61.3155 -61.3155 -61.3155 -61.3155 -31.1886 -31.1886 -31.1865 -31.1865 -30.0364 -30.0364 -30.0351 -30.0351 -29.9398 -29.9398 -29.9359 -29.9359 10.3580 10.3580 10.3847 10.3847 14.1865 14.1865 14.2104 14.2104 16.4151 16.4151 16.4166 16.4166 16.6249 16.6249 16.6423 16.6423 17.0358 17.0358 17.0495 17.0495 20.9483 20.9483 20.9651 20.9651 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.4988 ev ! total energy = -411.91675281 Ry Harris-Foulkes estimate = -411.91675281 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -176.62993792 Ry hartree contribution = 104.86126894 Ry xc contribution = -47.11096100 Ry ewald contribution = -293.03692120 Ry smearing contrib. (-TS) = -0.00020163 Ry convergence has been achieved in 8 iterations Writing output data file MnH.save init_run : 0.91s CPU 0.99s WALL ( 1 calls) electrons : 24.09s CPU 24.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.85s CPU 0.91s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 21.41s CPU 22.11s WALL ( 8 calls) sum_band : 2.51s CPU 2.58s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) newd : 0.16s CPU 0.16s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 1088 calls) cegterg : 20.77s CPU 21.28s WALL ( 512 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 512 calls) addusdens : 0.01s CPU 0.00s WALL ( 8 calls) Called by *egterg: h_psi : 13.44s CPU 14.00s WALL ( 1807 calls) s_psi : 0.19s CPU 0.16s WALL ( 1807 calls) g_psi : 0.02s CPU 0.03s WALL ( 1231 calls) cdiaghg : 6.48s CPU 6.29s WALL ( 1743 calls) cegterg:over : 0.55s CPU 0.58s WALL ( 1231 calls) cegterg:upda : 0.31s CPU 0.36s WALL ( 1231 calls) cegterg:last : 0.11s CPU 0.19s WALL ( 512 calls) cdiaghg:chol : 0.34s CPU 0.33s WALL ( 1743 calls) cdiaghg:inve : 0.16s CPU 0.15s WALL ( 1743 calls) cdiaghg:para : 0.35s CPU 0.38s WALL ( 3486 calls) Called by h_psi: h_psi:vloc : 12.11s CPU 12.61s WALL ( 1807 calls) h_psi:vnl : 1.30s CPU 1.37s WALL ( 1807 calls) add_vuspsi : 0.72s CPU 0.73s WALL ( 1807 calls) General routines calbec : 0.84s CPU 0.83s WALL ( 2319 calls) fft : 0.02s CPU 0.02s WALL ( 166 calls) fftw : 13.51s CPU 14.14s WALL ( 270564 calls) Parallel routines fft_scatter : 5.81s CPU 6.06s WALL ( 270730 calls) PWSCF : 26.86s CPU 29.52s WALL This run was terminated on: 19:53:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=