Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:15:15 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 18 18 5 1148 1122 174 Max 19 19 7 1163 1139 186 Sum 649 649 199 41447 40655 6453 bravais-lattice index = 14 lattice parameter (alat) = 5.3952 a.u. unit-cell volume = 419.4389 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 5.395168 celldm(2)= 1.000000 celldm(3)= 3.084063 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 3.084063 ) 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 0.324248 ) 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 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. # 3 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Co 17.00 58.93320 Co( 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 ) ( -1.5420315 ) 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 ) ( 1.5420315 ) 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 ) ( -1.5420315 ) 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 ) ( -1.5420315 ) 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 ) ( 1.5420315 ) 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 ) ( 1.5420315 ) 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 ) ( 1.5420315 ) 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 ) ( -1.5420315 ) 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 ) ( 1.5420315 ) 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 ) ( 1.5420315 ) 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 ) ( -1.5420315 ) 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 ) ( -1.5420315 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.1080825), wk = 0.0055096 k( 3) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.1049728 0.1080825), wk = 0.0330579 k( 5) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.2099456 0.1080825), wk = 0.0330579 k( 7) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.3149183 0.1080825), wk = 0.0330579 k( 9) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.4198911 0.1080825), wk = 0.0330579 k( 11) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.5248639 0.1080825), wk = 0.0330579 k( 13) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.1574592 0.1080825), wk = 0.0330579 k( 15) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.2624319 0.1080825), wk = 0.0661157 k( 17) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.3674047 0.1080825), wk = 0.0661157 k( 19) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.4723775 0.1080825), wk = 0.0661157 k( 21) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.5773503 0.1080825), wk = 0.0330579 k( 23) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.3149183 0.1080825), wk = 0.0330579 k( 25) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.4198911 0.1080825), wk = 0.0661157 k( 27) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.5248639 0.1080825), wk = 0.0661157 k( 29) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.4723775 0.1080825), wk = 0.0330579 k( 31) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.5773503 0.1080825), wk = 0.0330579 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0055096 k( 3) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0330579 k( 5) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0330579 k( 7) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0330579 k( 9) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0330579 k( 11) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0330579 k( 13) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0330579 k( 15) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0661157 k( 17) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0661157 k( 19) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0661157 k( 21) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0330579 k( 23) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0330579 k( 25) = ( 0.1818182 0.2727273 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0661157 k( 27) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0661157 k( 29) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0330579 k( 31) = ( 0.2727273 0.3636364 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0330579 Dense grid: 41447 G-vectors FFT dimensions: ( 32, 32, 96) Smooth grid: 40655 G-vectors FFT dimensions: ( 32, 32, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 314, 72) NL pseudopotentials 0.31 Mb ( 157, 128) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 1154) G-vector shells 0.00 Mb ( 586) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 314, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.28 Mb ( 128, 2, 72) Arrays for rho mixing 0.38 Mb ( 3072, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 59.99940, renormalised to 60.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 7.4 secs total energy = -692.66216216 Ry Harris-Foulkes estimate = -694.53079640 Ry estimated scf accuracy < 2.50403022 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 3.2 total cpu time spent up to now is 12.8 secs total energy = -691.25316501 Ry Harris-Foulkes estimate = -697.27001052 Ry estimated scf accuracy < 20.12564594 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 3.3 total cpu time spent up to now is 17.6 secs total energy = -693.98298275 Ry Harris-Foulkes estimate = -694.08872583 Ry estimated scf accuracy < 0.34239956 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-04, avg # of iterations = 2.5 total cpu time spent up to now is 21.5 secs total energy = -694.02672167 Ry Harris-Foulkes estimate = -694.03426240 Ry estimated scf accuracy < 0.02912545 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-05, avg # of iterations = 3.1 total cpu time spent up to now is 26.0 secs total energy = -694.03283649 Ry Harris-Foulkes estimate = -694.03428812 Ry estimated scf accuracy < 0.00278085 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-06, avg # of iterations = 3.5 total cpu time spent up to now is 30.6 secs total energy = -694.03349892 Ry Harris-Foulkes estimate = -694.03350591 Ry estimated scf accuracy < 0.00005197 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-08, avg # of iterations = 3.9 total cpu time spent up to now is 35.6 secs total energy = -694.03352969 Ry Harris-Foulkes estimate = -694.03353939 Ry estimated scf accuracy < 0.00002387 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 39.0 secs total energy = -694.03352928 Ry Harris-Foulkes estimate = -694.03353165 Ry estimated scf accuracy < 0.00000383 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 44.0 secs total energy = -694.03353147 Ry Harris-Foulkes estimate = -694.03353220 Ry estimated scf accuracy < 0.00000147 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 3.1 total cpu time spent up to now is 47.8 secs total energy = -694.03353163 Ry Harris-Foulkes estimate = -694.03353164 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 3.3 total cpu time spent up to now is 52.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5069 PWs) bands (ev): -82.2477 -82.2477 -82.2467 -82.2467 -47.9045 -47.9045 -47.9042 -47.9042 -46.2048 -46.2048 -46.2047 -46.2047 -46.1225 -46.1225 -46.1220 -46.1220 -11.0043 -11.0043 -10.2531 -10.2531 -9.5689 -9.5689 -8.3958 -8.3958 0.3364 0.3364 3.2436 3.2436 3.8207 3.8207 4.1631 4.1631 4.1792 4.1792 4.2681 4.2681 4.2859 4.2859 7.4542 7.4542 7.4922 7.4922 7.6318 7.6318 7.7323 7.7323 7.7693 7.7693 8.7092 8.7092 8.7139 8.7139 8.7208 8.7208 8.7340 8.7340 9.2395 9.2395 10.0445 10.0445 12.0676 12.0676 12.1103 12.1103 12.2681 12.2681 12.3105 12.3105 15.1412 15.1412 16.9982 16.9982 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 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 0.1081 ( 5106 PWs) bands (ev): -82.2483 -82.2483 -82.2479 -82.2479 -47.9047 -47.9047 -47.9046 -47.9046 -46.2049 -46.2049 -46.2048 -46.2048 -46.1226 -46.1226 -46.1225 -46.1225 -10.8858 -10.8858 -10.5583 -10.5583 -9.1662 -9.1662 -8.6284 -8.6284 0.7755 0.7755 1.9280 1.9280 4.1882 4.1882 4.2046 4.2046 4.2403 4.2403 4.2576 4.2576 5.2723 5.2723 6.8218 6.8218 7.5252 7.5252 7.5607 7.5607 7.6626 7.6626 7.6991 7.6991 8.7102 8.7102 8.7137 8.7137 8.7226 8.7226 8.7285 8.7285 9.5629 9.5629 9.9165 9.9165 12.1185 12.1185 12.1610 12.1610 12.2178 12.2178 12.2602 12.2602 15.5884 15.5884 16.5398 16.5398 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 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 0.1050-0.0000 ( 5075 PWs) bands (ev): -82.2469 -82.2469 -82.2467 -82.2467 -47.9067 -47.9067 -47.9066 -47.9066 -46.2089 -46.2089 -46.2088 -46.2088 -46.1230 -46.1230 -46.1227 -46.1227 -10.9148 -10.9148 -10.1599 -10.1599 -9.5531 -9.5531 -8.4012 -8.4012 0.4379 0.4379 2.8808 2.8808 3.9090 3.9090 4.1873 4.1873 4.2265 4.2265 4.3384 4.3384 4.5579 4.5579 6.8935 6.8935 7.1897 7.1897 7.2034 7.2034 7.4460 7.4460 7.7236 7.7236 8.8364 8.8364 8.9257 8.9257 8.9467 8.9467 8.9923 8.9923 9.2914 9.2914 10.0785 10.0785 11.7969 11.7969 12.0290 12.0290 12.0956 12.0956 12.2355 12.2355 15.4928 15.4928 17.2957 17.2957 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 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 0.1050 0.1081 ( 5096 PWs) bands (ev): -82.2474 -82.2474 -82.2471 -82.2471 -47.9068 -47.9068 -47.9068 -47.9068 -46.2089 -46.2089 -46.2089 -46.2089 -46.1231 -46.1231 -46.1229 -46.1229 -10.7979 -10.7979 -10.4727 -10.4727 -9.1481 -9.1481 -8.6250 -8.6250 0.8525 0.8525 1.9151 1.9151 4.0642 4.0642 4.1492 4.1492 4.2533 4.2533 4.3090 4.3090 5.5285 5.5285 6.9077 6.9077 6.9986 6.9986 7.1467 7.1467 7.2642 7.2642 7.3857 7.3857 8.8566 8.8566 8.8928 8.8928 8.9578 8.9578 8.9810 8.9810 9.6125 9.6125 9.9558 9.9558 11.8709 11.8709 12.0194 12.0194 12.0819 12.0819 12.1841 12.1841 15.9168 15.9168 16.8276 16.8276 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 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 0.2099-0.0000 ( 5059 PWs) bands (ev): -82.2452 -82.2452 -82.2444 -82.2444 -47.9128 -47.9128 -47.9125 -47.9125 -46.2201 -46.2201 -46.2200 -46.2200 -46.1241 -46.1241 -46.1238 -46.1238 -10.6652 -10.6652 -9.8994 -9.8994 -9.5132 -9.5132 -8.4190 -8.4190 0.7202 0.7202 2.3913 2.3913 3.9998 3.9998 4.1364 4.1364 4.3756 4.3756 4.5011 4.5011 5.0569 5.0569 5.7674 5.7674 6.2142 6.2142 6.7256 6.7256 6.9570 6.9570 7.8230 7.8230 8.8460 8.8460 9.1021 9.1021 9.2867 9.2867 9.3414 9.3414 9.4411 9.4411 10.0825 10.0825 11.2310 11.2310 11.7434 11.7434 11.9105 11.9105 12.1153 12.1153 16.3398 16.3398 17.8417 17.8417 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 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 0.2099 0.1081 ( 5088 PWs) bands (ev): -82.2458 -82.2458 -82.2450 -82.2450 -47.9130 -47.9130 -47.9127 -47.9127 -46.2202 -46.2202 -46.2201 -46.2201 -46.1243 -46.1243 -46.1240 -46.1240 -10.5537 -10.5537 -10.2387 -10.2387 -9.0966 -9.0966 -8.6177 -8.6177 1.0625 1.0625 1.8719 1.8719 3.9411 3.9411 3.9730 3.9730 4.4050 4.4050 4.4674 4.4674 5.8362 5.8362 5.9012 5.9012 6.1679 6.1679 6.7846 6.7846 6.9003 6.9003 7.1845 7.1845 8.9253 8.9253 9.0258 9.0258 9.3016 9.3016 9.3338 9.3338 9.6781 9.6781 9.9693 9.9693 11.3621 11.3621 11.6167 11.6167 11.9622 11.9622 12.0644 12.0644 16.6939 16.6939 17.4457 17.4457 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 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 0.3149-0.0000 ( 5073 PWs) bands (ev): -82.2435 -82.2435 -82.2423 -82.2423 -47.9210 -47.9210 -47.9206 -47.9206 -46.2352 -46.2352 -46.2349 -46.2349 -46.1253 -46.1253 -46.1251 -46.1251 -10.3115 -10.3115 -9.5291 -9.5291 -9.4691 -9.4691 -8.4531 -8.4531 1.1089 1.1089 2.0598 2.0598 3.7992 3.7992 4.2860 4.2860 4.5593 4.5593 4.6170 4.6170 4.7058 4.7058 5.2624 5.2624 5.5112 5.5112 6.3259 6.3259 6.5669 6.5669 7.6489 7.6489 8.7346 8.7346 9.1490 9.1490 9.4325 9.4325 9.4819 9.4819 9.5486 9.5486 9.9550 9.9550 10.8786 10.8786 11.5928 11.5928 11.8517 11.8517 12.0587 12.0587 17.2557 17.2557 18.3231 18.3231 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 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 0.3149 0.1081 ( 5063 PWs) bands (ev): -82.2429 -82.2429 -82.2425 -82.2425 -47.9208 -47.9208 -47.9206 -47.9206 -46.2350 -46.2350 -46.2349 -46.2349 -46.1251 -46.1251 -46.1250 -46.1250 -10.2120 -10.2120 -9.9270 -9.9270 -9.0152 -9.0152 -8.6136 -8.6136 1.3442 1.3442 1.8281 1.8281 3.7499 3.7499 3.8960 3.8960 4.5929 4.5929 4.6657 4.6657 4.8856 4.8856 5.2016 5.2016 6.1314 6.1314 6.3892 6.3892 6.5095 6.5095 7.1437 7.1437 8.8776 8.8776 9.0575 9.0575 9.4485 9.4485 9.4776 9.4776 9.6585 9.6585 9.8526 9.8526 11.0741 11.0741 11.4229 11.4229 11.9043 11.9043 12.0079 12.0079 17.5367 17.5367 18.0782 18.0782 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 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 0.4199-0.0000 ( 5054 PWs) bands (ev): -82.2408 -82.2408 -82.2399 -82.2399 -47.9282 -47.9282 -47.9279 -47.9279 -46.2488 -46.2488 -46.2486 -46.2486 -46.1259 -46.1259 -46.1258 -46.1258 -9.9425 -9.9425 -9.4509 -9.4509 -9.1375 -9.1375 -8.5124 -8.5124 1.4517 1.4517 1.9223 1.9223 3.3808 3.3808 3.7757 3.7757 4.3084 4.3084 4.6949 4.6949 4.8617 4.8617 5.0963 5.0963 5.5268 5.5268 6.1043 6.1043 6.3676 6.3676 7.2206 7.2206 8.6003 8.6003 9.1022 9.1022 9.3764 9.3764 9.4167 9.4167 9.5518 9.5518 9.7633 9.7633 10.9153 10.9153 11.6923 11.6923 11.8923 11.8923 12.1048 12.1048 17.8860 17.8860 18.9367 18.9367 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 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 0.1081 ( 5065 PWs) bands (ev): -82.2406 -82.2406 -82.2405 -82.2405 -47.9281 -47.9281 -47.9281 -47.9281 -46.2488 -46.2488 -46.2488 -46.2488 -46.1259 -46.1259 -46.1258 -46.1258 -9.8664 -9.8664 -9.6566 -9.6566 -8.8994 -8.8994 -8.6228 -8.6228 1.5889 1.5889 1.8320 1.8320 3.3345 3.3345 3.5143 3.5143 4.5608 4.5608 4.7315 4.7315 4.8146 4.8146 4.9402 4.9402 6.0039 6.0039 6.1751 6.1751 6.3062 6.3062 6.8064 6.8064 8.7788 8.7788 9.0108 9.0108 9.3869 9.3869 9.4065 9.4065 9.5999 9.5999 9.7016 9.7016 11.1080 11.1080 11.4933 11.4933 11.9439 11.9439 12.0522 12.0522 18.1837 18.1837 18.7242 18.7242 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 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 0.5249-0.0000 ( 5078 PWs) bands (ev): -82.2399 -82.2399 -82.2394 -82.2394 -47.9327 -47.9327 -47.9326 -47.9326 -46.2571 -46.2571 -46.2571 -46.2571 -46.1263 -46.1263 -46.1262 -46.1262 -9.6543 -9.6543 -9.4967 -9.4967 -8.8198 -8.8198 -8.6201 -8.6201 1.5523 1.5523 1.9648 1.9648 2.9875 2.9875 3.3951 3.3951 4.4556 4.4556 4.7435 4.7435 4.8444 4.8444 4.9212 4.9212 5.6485 5.6485 6.0435 6.0435 6.3295 6.3295 6.9087 6.9087 8.5089 8.5089 9.0031 9.0031 9.2800 9.2800 9.2933 9.2933 9.5304 9.5304 9.6396 9.6396 11.0621 11.0621 11.8156 11.8156 11.9487 11.9487 12.1653 12.1653 18.3009 18.3009 19.6588 19.6588 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 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 0.1081 ( 5064 PWs) bands (ev): -82.2394 -82.2394 -82.2392 -82.2392 -47.9326 -47.9326 -47.9326 -47.9326 -46.2570 -46.2570 -46.2570 -46.2570 -46.1261 -46.1261 -46.1261 -46.1261 -9.6209 -9.6209 -9.5434 -9.5434 -8.7627 -8.7627 -8.6642 -8.6642 1.6660 1.6660 1.8831 1.8831 2.9774 2.9774 3.1854 3.1854 4.6698 4.6698 4.7822 4.7822 4.8698 4.8698 4.9035 4.9035 5.8510 5.8510 6.1208 6.1208 6.2631 6.2631 6.4975 6.4975 8.7071 8.7071 8.9309 8.9309 9.2834 9.2834 9.2904 9.2904 9.5602 9.5602 9.6138 9.6138 11.2343 11.2343 11.6111 11.6111 12.0022 12.0022 12.1105 12.1105 18.6937 18.6937 19.4590 19.4590 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 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 0.1575-0.0000 ( 5091 PWs) bands (ev): -82.2462 -82.2462 -82.2459 -82.2459 -47.9110 -47.9110 -47.9109 -47.9109 -46.2167 -46.2167 -46.2166 -46.2166 -46.1239 -46.1239 -46.1237 -46.1237 -10.7452 -10.7452 -9.9830 -9.9830 -9.5252 -9.5252 -8.4127 -8.4127 0.6303 0.6303 2.5128 2.5128 4.0644 4.0644 4.0650 4.0650 4.3149 4.3149 4.4392 4.4392 4.9536 4.9536 6.1595 6.1595 6.5625 6.5625 6.7479 6.7479 6.9584 6.9584 7.8376 7.8376 8.9501 8.9501 9.0921 9.0921 9.1332 9.1332 9.2668 9.2668 9.4083 9.4083 10.0874 10.0874 11.4362 11.4362 11.8517 11.8517 11.8679 11.8679 12.1140 12.1140 16.1016 16.1016 17.6993 17.6993 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 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 0.1575 0.1081 ( 5078 PWs) bands (ev): -82.2461 -82.2461 -82.2454 -82.2454 -47.9110 -47.9110 -47.9108 -47.9108 -46.2166 -46.2166 -46.2165 -46.2165 -46.1239 -46.1239 -46.1236 -46.1236 -10.6317 -10.6317 -10.3128 -10.3128 -9.1133 -9.1133 -8.6196 -8.6196 0.9964 0.9964 1.8867 1.8867 3.9729 3.9729 4.0207 4.0207 4.3449 4.3449 4.4066 4.4066 5.8241 5.8241 6.2546 6.2546 6.4758 6.4758 6.8095 6.8095 6.8823 6.8823 7.1793 7.1793 9.0192 9.0192 9.0721 9.0721 9.1571 9.1571 9.2125 9.2125 9.6742 9.6742 9.9760 9.9760 11.5388 11.5388 11.7410 11.7410 11.9406 11.9406 12.0588 12.0588 16.4737 16.4737 17.2734 17.2734 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 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 0.2624-0.0000 ( 5081 PWs) bands (ev): -82.2443 -82.2443 -82.2436 -82.2436 -47.9181 -47.9181 -47.9178 -47.9178 -46.2297 -46.2297 -46.2296 -46.2296 -46.1251 -46.1251 -46.1248 -46.1248 -10.4432 -10.4432 -9.6674 -9.6674 -9.4826 -9.4826 -8.4378 -8.4378 0.9700 0.9700 2.1632 2.1632 3.9269 3.9269 4.2453 4.2453 4.4183 4.4183 4.6078 4.6078 5.1463 5.1463 5.2855 5.2855 5.7915 5.7915 6.2493 6.2493 6.4875 6.4875 7.7785 7.7785 8.8894 8.8894 9.1800 9.1800 9.3604 9.3604 9.4913 9.4913 9.5714 9.5714 9.9860 9.9860 11.0712 11.0712 11.6439 11.6439 11.6923 11.6923 11.9837 11.9837 17.0180 17.0180 18.1450 18.1450 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 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 0.2624 0.1081 ( 5075 PWs) bands (ev): -82.2440 -82.2440 -82.2434 -82.2434 -47.9180 -47.9180 -47.9178 -47.9178 -46.2296 -46.2296 -46.2295 -46.2295 -46.1250 -46.1250 -46.1248 -46.1248 -10.3384 -10.3384 -10.0392 -10.0392 -9.0468 -9.0468 -8.6132 -8.6132 1.2457 1.2457 1.8456 1.8456 3.8741 3.8741 3.9481 3.9481 4.4656 4.4656 4.5514 4.5514 5.3297 5.3297 5.5636 5.5636 6.1442 6.1442 6.3127 6.3127 6.4313 6.4313 7.2212 7.2212 9.0126 9.0126 9.1325 9.1325 9.3928 9.3928 9.4546 9.4546 9.6986 9.6986 9.8971 9.8971 11.2139 11.2139 11.4865 11.4865 11.7855 11.7855 11.9206 11.9206 17.3000 17.3000 17.8692 17.8692 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 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 0.3674-0.0000 ( 5071 PWs) bands (ev): -82.2417 -82.2417 -82.2413 -82.2413 -47.9256 -47.9256 -47.9255 -47.9255 -46.2439 -46.2439 -46.2437 -46.2437 -46.1260 -46.1260 -46.1259 -46.1259 -10.0818 -10.0818 -9.4490 -9.4490 -9.2867 -9.2867 -8.4808 -8.4808 1.3542 1.3542 1.9670 1.9670 3.6921 3.6921 4.0991 4.0991 4.2053 4.2053 4.6105 4.6105 4.8341 4.8341 5.2770 5.2770 5.4978 5.4978 5.9477 5.9477 6.1994 6.1994 7.4289 7.4289 8.7672 8.7672 9.1972 9.1972 9.4070 9.4070 9.5076 9.5076 9.5708 9.5708 9.8284 9.8284 10.9427 10.9427 11.6400 11.6400 11.6886 11.6886 11.9769 11.9769 17.8363 17.8363 18.6195 18.6195 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 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 0.3674 0.1081 ( 5060 PWs) bands (ev): -82.2412 -82.2412 -82.2412 -82.2412 -47.9255 -47.9255 -47.9255 -47.9255 -46.2438 -46.2438 -46.2437 -46.2437 -46.1259 -46.1259 -46.1259 -46.1259 -9.9945 -9.9945 -9.7473 -9.7473 -8.9465 -8.9465 -8.6128 -8.6128 1.5235 1.5235 1.8381 1.8381 3.6095 3.6095 3.7553 3.7553 4.4560 4.4560 4.6412 4.6412 4.8421 4.8421 5.0908 5.0908 5.9855 5.9855 6.1289 6.1289 6.1519 6.1519 7.0004 7.0004 8.9199 8.9199 9.1174 9.1174 9.4342 9.4342 9.4865 9.4865 9.6291 9.6291 9.7559 9.7559 11.1165 11.1165 11.4518 11.4518 11.7777 11.7777 11.9120 11.9120 18.0654 18.0654 18.4661 18.4661 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 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 0.4724-0.0000 ( 5067 PWs) bands (ev): -82.2398 -82.2398 -82.2395 -82.2395 -47.9315 -47.9315 -47.9314 -47.9314 -46.2547 -46.2547 -46.2546 -46.2546 -46.1266 -46.1266 -46.1265 -46.1265 -9.7563 -9.7563 -9.4554 -9.4554 -8.9372 -8.9372 -8.5546 -8.5546 1.5958 1.5958 1.9438 1.9438 3.2427 3.2427 3.5573 3.5573 4.2605 4.2605 4.4784 4.4784 5.0095 5.0095 5.2067 5.2067 5.6273 5.6273 5.7719 5.7719 6.0774 6.0774 7.0004 7.0004 8.6662 8.6662 9.1302 9.1302 9.3176 9.3176 9.3635 9.3635 9.5225 9.5225 9.7253 9.7253 11.0401 11.0401 11.7428 11.7428 11.7753 11.7753 12.0434 12.0434 18.3402 18.3402 19.3658 19.3658 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 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 0.1081 ( 5062 PWs) bands (ev): -82.2398 -82.2398 -82.2393 -82.2393 -47.9315 -47.9315 -47.9314 -47.9314 -46.2547 -46.2547 -46.2546 -46.2546 -46.1266 -46.1266 -46.1265 -46.1265 -9.7010 -9.7010 -9.5597 -9.5597 -8.8128 -8.8128 -8.6306 -8.6306 1.7026 1.7026 1.8847 1.8847 3.1889 3.1889 3.3484 3.3484 4.4329 4.4329 4.5449 4.5449 4.9975 4.9975 5.1300 5.1300 5.8514 5.8514 5.9043 5.9043 6.0587 6.0587 6.6377 6.6377 8.8283 8.8283 9.0432 9.0432 9.3344 9.3344 9.3576 9.3576 9.5724 9.5724 9.6728 9.6728 11.2055 11.2055 11.5554 11.5554 11.8432 11.8432 11.9760 11.9760 18.6373 18.6373 19.1728 19.1728 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 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 0.5774-0.0000 ( 5068 PWs) bands (ev): -82.2392 -82.2392 -82.2390 -82.2390 -47.9337 -47.9337 -47.9337 -47.9337 -46.2588 -46.2588 -46.2587 -46.2587 -46.1268 -46.1268 -46.1268 -46.1268 -9.5461 -9.5461 -9.5421 -9.5421 -8.6959 -8.6959 -8.6882 -8.6882 1.6258 1.6258 1.9961 1.9961 3.0350 3.0350 3.3950 3.3950 4.3213 4.3213 4.3853 4.3853 5.1228 5.1228 5.1805 5.1805 5.6279 5.6279 5.7130 5.7130 6.0786 6.0786 6.8259 6.8259 8.6267 8.6267 9.0430 9.0430 9.2634 9.2634 9.3270 9.3270 9.5135 9.5135 9.6704 9.6704 11.1154 11.1154 11.7853 11.7853 11.8285 11.8285 12.0766 12.0766 18.6460 18.6460 19.7753 19.7753 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 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 0.1081 ( 5063 PWs) bands (ev): -82.2390 -82.2390 -82.2389 -82.2389 -47.9337 -47.9337 -47.9336 -47.9336 -46.2587 -46.2587 -46.2587 -46.2587 -46.1268 -46.1268 -46.1267 -46.1267 -9.5458 -9.5458 -9.5422 -9.5422 -8.6948 -8.6948 -8.6895 -8.6895 1.7308 1.7308 1.9271 1.9271 3.0081 3.0081 3.1928 3.1928 4.4548 4.4548 4.4742 4.4742 5.1421 5.1421 5.2175 5.2175 5.7400 5.7400 5.7801 5.7801 6.0688 6.0688 6.4717 6.4717 8.7897 8.7897 8.9805 8.9805 9.2709 9.2709 9.3149 9.3149 9.5559 9.5559 9.6357 9.6357 11.2720 11.2720 11.6174 11.6174 11.8735 11.8735 12.0092 12.0092 19.0389 19.0389 19.8530 19.8530 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 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 = 0.1818 0.3149-0.0000 ( 5072 PWs) bands (ev): -82.2420 -82.2420 -82.2415 -82.2415 -47.9247 -47.9247 -47.9245 -47.9245 -46.2418 -46.2418 -46.2418 -46.2418 -46.1262 -46.1262 -46.1261 -46.1261 -10.1330 -10.1330 -9.4487 -9.4487 -9.3415 -9.3415 -8.4692 -8.4692 1.3171 1.3171 2.0013 2.0013 3.9185 3.9185 4.1094 4.1094 4.1758 4.1758 4.7950 4.7950 4.8385 4.8385 5.1389 5.1389 5.5893 5.5893 5.8218 5.8218 5.9566 5.9566 7.5226 7.5226 8.9013 8.9013 9.2465 9.2465 9.3963 9.3963 9.5171 9.5171 9.7221 9.7221 9.7807 9.7807 11.1361 11.1361 11.3801 11.3801 11.6745 11.6745 11.8265 11.8265 17.9229 17.9229 18.4626 18.4626 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 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 = 0.1818 0.3149 0.1081 ( 5066 PWs) bands (ev): -82.2417 -82.2417 -82.2415 -82.2415 -47.9246 -47.9246 -47.9245 -47.9245 -46.2418 -46.2418 -46.2417 -46.2417 -46.1261 -46.1261 -46.1260 -46.1260 -10.0423 -10.0423 -9.7841 -9.7841 -8.9607 -8.9607 -8.6086 -8.6086 1.5009 1.5009 1.8512 1.8512 3.7717 3.7717 3.8518 3.8518 4.3933 4.3933 4.6155 4.6155 4.9528 4.9528 5.1882 5.1882 5.7649 5.7649 5.9019 5.9019 6.2173 6.2173 7.0899 7.0899 9.0296 9.0296 9.1865 9.1865 9.4482 9.4482 9.5242 9.5242 9.7000 9.7000 9.7452 9.7452 11.2431 11.2431 11.4054 11.4054 11.6272 11.6272 11.7442 11.7442 18.0904 18.0904 18.3668 18.3668 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 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 = 0.1818 0.4199-0.0000 ( 5064 PWs) bands (ev): -82.2398 -82.2398 -82.2397 -82.2397 -47.9307 -47.9307 -47.9307 -47.9307 -46.2529 -46.2529 -46.2529 -46.2529 -46.1272 -46.1272 -46.1272 -46.1272 -9.8172 -9.8172 -9.4318 -9.4318 -9.0067 -9.0067 -8.5161 -8.5161 1.6479 1.6479 1.9563 1.9563 3.6757 3.6757 3.7663 3.7663 4.0347 4.0347 4.4816 4.4816 4.9644 4.9644 4.9687 4.9687 5.6120 5.6120 5.6788 5.6788 5.7302 5.7302 7.0950 7.0950 8.8632 8.8632 9.2779 9.2779 9.3590 9.3590 9.4154 9.4154 9.4867 9.4867 9.8478 9.8478 11.1310 11.1310 11.4008 11.4008 11.7232 11.7232 11.8298 11.8298 18.6524 18.6524 19.0244 19.0244 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 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 = 0.1818 0.4199 0.1081 ( 5069 PWs) bands (ev): -82.2399 -82.2399 -82.2398 -82.2398 -47.9307 -47.9307 -47.9307 -47.9307 -46.2529 -46.2529 -46.2529 -46.2529 -46.1272 -46.1272 -46.1272 -46.1272 -9.7518 -9.7518 -9.5777 -9.5777 -8.8350 -8.8350 -8.6083 -8.6083 1.7497 1.7497 1.9084 1.9084 3.5019 3.5019 3.5791 3.5791 4.3058 4.3058 4.5200 4.5200 4.8857 4.8857 4.9523 4.9523 5.5887 5.5887 5.6787 5.6787 6.1129 6.1129 6.7755 6.7755 8.9730 8.9730 9.1576 9.1576 9.3985 9.3985 9.4117 9.4117 9.5860 9.5860 9.7616 9.7616 11.2582 11.2582 11.4461 11.4461 11.6312 11.6312 11.7376 11.7376 18.7936 18.7936 18.9854 18.9854 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 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 = 0.1818 0.5249-0.0000 ( 5069 PWs) bands (ev): -82.2389 -82.2389 -82.2387 -82.2387 -47.9344 -47.9344 -47.9344 -47.9344 -46.2595 -46.2595 -46.2595 -46.2595 -46.1280 -46.1280 -46.1279 -46.1279 -9.5817 -9.5817 -9.4609 -9.4609 -8.7485 -8.7485 -8.5934 -8.5934 1.8013 1.8013 2.0112 2.0112 3.3730 3.3730 3.5412 3.5412 4.0912 4.0912 4.1475 4.1475 4.9959 4.9959 5.1559 5.1559 5.5149 5.5149 5.5288 5.5288 5.8216 5.8216 6.7299 6.7299 8.8315 8.8315 9.1040 9.1040 9.2798 9.2798 9.4462 9.4462 9.4769 9.4769 9.7967 9.7967 11.1587 11.1587 11.4696 11.4696 11.7693 11.7693 11.8747 11.8747 19.1242 19.1242 19.9369 19.9369 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 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 = 0.1818 0.5249 0.1081 ( 5070 PWs) bands (ev): -82.2390 -82.2390 -82.2387 -82.2387 -47.9345 -47.9345 -47.9344 -47.9344 -46.2595 -46.2595 -46.2595 -46.2595 -46.1280 -46.1280 -46.1279 -46.1279 -9.5553 -9.5553 -9.4952 -9.4952 -8.7057 -8.7057 -8.6285 -8.6285 1.8761 1.8761 1.9875 1.9875 3.2687 3.2687 3.3622 3.3622 4.2224 4.2224 4.2594 4.2594 5.0509 5.0509 5.1091 5.1091 5.5104 5.5104 5.5503 5.5503 5.9998 5.9998 6.4707 6.4707 8.9219 8.9219 9.0527 9.0527 9.2937 9.2937 9.3834 9.3834 9.5885 9.5885 9.7350 9.7350 11.2938 11.2938 11.5295 11.5295 11.6465 11.6465 11.7776 11.7776 19.3750 19.3750 19.8133 19.8133 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 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 = 0.2727 0.4724-0.0000 ( 5064 PWs) bands (ev): -82.2389 -82.2389 -82.2384 -82.2384 -47.9347 -47.9347 -47.9345 -47.9345 -46.2597 -46.2597 -46.2596 -46.2596 -46.1285 -46.1285 -46.1284 -46.1284 -9.5962 -9.5962 -9.4300 -9.4300 -8.7695 -8.7695 -8.5569 -8.5569 1.9121 1.9121 2.0029 2.0029 3.6580 3.6580 3.7306 3.7306 3.9368 3.9368 4.2792 4.2792 4.4085 4.4085 4.7820 4.7820 5.6587 5.6587 5.6777 5.6777 5.7457 5.7457 6.6848 6.6848 8.9196 8.9196 9.1226 9.1226 9.3043 9.3043 9.4410 9.4410 9.5101 9.5101 9.8726 9.8726 11.2176 11.2176 11.2651 11.2651 11.7349 11.7349 11.7692 11.7692 19.4411 19.4411 19.6985 19.6985 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 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 = 0.2727 0.4724 0.1081 ( 5067 PWs) bands (ev): -82.2387 -82.2387 -82.2386 -82.2386 -47.9347 -47.9347 -47.9346 -47.9346 -46.2597 -46.2597 -46.2597 -46.2597 -46.1285 -46.1285 -46.1285 -46.1285 -9.5615 -9.5615 -9.4798 -9.4798 -8.7082 -8.7082 -8.6033 -8.6033 1.9605 1.9605 2.0069 2.0069 3.4770 3.4770 3.5310 3.5310 4.1943 4.1943 4.3571 4.3571 4.4977 4.4977 4.6730 4.6730 5.6244 5.6244 5.6485 5.6485 6.0161 6.0161 6.4708 6.4708 8.9766 8.9766 9.0770 9.0770 9.3076 9.3076 9.3980 9.3980 9.6248 9.6248 9.7938 9.7938 11.3366 11.3366 11.3728 11.3728 11.6194 11.6194 11.6425 11.6425 19.5518 19.5518 19.6920 19.6920 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 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 = 0.2727 0.5774-0.0000 ( 5054 PWs) bands (ev): -82.2382 -82.2382 -82.2377 -82.2377 -47.9361 -47.9361 -47.9359 -47.9359 -46.2621 -46.2621 -46.2620 -46.2620 -46.1290 -46.1290 -46.1290 -46.1290 -9.4841 -9.4841 -9.4571 -9.4571 -8.6436 -8.6436 -8.6072 -8.6072 2.0034 2.0034 2.0577 2.0577 3.7288 3.7288 3.7429 3.7429 3.9592 3.9592 3.9694 3.9694 4.3006 4.3006 4.6020 4.6020 5.6416 5.6416 5.7470 5.7470 5.8709 5.8709 6.4267 6.4267 8.9358 8.9358 9.0289 9.0289 9.2909 9.2909 9.4319 9.4319 9.6368 9.6368 9.8194 9.8194 11.2014 11.2014 11.2640 11.2640 11.7398 11.7398 11.7502 11.7502 20.0054 20.0054 20.4294 20.4294 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 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 = 0.2727 0.5774 0.1081 ( 5059 PWs) bands (ev): -82.2383 -82.2383 -82.2379 -82.2379 -47.9361 -47.9361 -47.9360 -47.9360 -46.2622 -46.2622 -46.2620 -46.2620 -46.1290 -46.1290 -46.1290 -46.1290 -9.4783 -9.4783 -9.4632 -9.4632 -8.6353 -8.6353 -8.6153 -8.6153 2.0381 2.0381 2.0678 2.0678 3.5370 3.5370 3.5572 3.5572 4.0606 4.0606 4.1405 4.1405 4.4403 4.4403 4.5258 4.5258 5.7297 5.7297 5.7448 5.7448 5.9365 5.9365 6.2633 6.2633 8.9640 8.9640 9.0106 9.0106 9.2992 9.2992 9.4221 9.4221 9.6663 9.6663 9.7747 9.7747 11.3268 11.3268 11.3797 11.3797 11.6048 11.6048 11.6288 11.6288 20.1776 20.1776 20.4379 20.4379 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 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 10.4319 ev ! total energy = -694.03353170 Ry Harris-Foulkes estimate = -694.03353171 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -487.07792560 Ry hartree contribution = 273.47444752 Ry xc contribution = -89.22330846 Ry ewald contribution = -391.20674517 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CoHO2.save init_run : 1.26s CPU 1.63s WALL ( 1 calls) electrons : 47.54s CPU 50.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.27s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 42.64s CPU 45.20s WALL ( 11 calls) sum_band : 4.56s CPU 4.68s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.02s WALL ( 12 calls) newd : 0.26s CPU 0.26s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 736 calls) cegterg : 41.02s CPU 42.73s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.17s WALL ( 352 calls) addusdens : 0.02s CPU 0.03s WALL ( 11 calls) Called by *egterg: h_psi : 22.94s CPU 23.67s WALL ( 1496 calls) s_psi : 1.52s CPU 1.49s WALL ( 1496 calls) g_psi : 0.08s CPU 0.08s WALL ( 1112 calls) cdiaghg : 12.58s CPU 12.49s WALL ( 1464 calls) cegterg:over : 1.88s CPU 1.92s WALL ( 1112 calls) cegterg:upda : 1.38s CPU 1.56s WALL ( 1112 calls) cegterg:last : 0.55s CPU 0.57s WALL ( 352 calls) cdiaghg:chol : 0.72s CPU 0.73s WALL ( 1464 calls) cdiaghg:inve : 0.49s CPU 0.48s WALL ( 1464 calls) cdiaghg:para : 0.82s CPU 0.82s WALL ( 2928 calls) Called by h_psi: h_psi:vloc : 19.05s CPU 19.87s WALL ( 1496 calls) h_psi:vnl : 3.79s CPU 3.68s WALL ( 1496 calls) add_vuspsi : 1.87s CPU 1.79s WALL ( 1496 calls) General routines calbec : 2.50s CPU 2.47s WALL ( 1848 calls) fft : 0.06s CPU 0.05s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 21.16s CPU 22.05s WALL ( 327468 calls) interpolate : 0.04s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 10.39s CPU 10.60s WALL ( 327916 calls) PWSCF : 51.45s CPU 57.16s WALL This run was terminated on: 17:16:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=