Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:12:40 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 36 36 10 1349 1349 200 Max 38 38 11 1352 1352 207 Sum 1309 1309 367 48643 48643 7283 bravais-lattice index = 14 lattice parameter (alat) = 7.7328 a.u. unit-cell volume = 503.4818 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 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)= 7.732759 celldm(2)= 1.000000 celldm(3)= 1.257331 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 1.257331 ) 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 0.795335 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Cr 14.00 51.99610 Cr( 1.00) Ge 4.00 72.64000 Ge( 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 ) ( -0.6286657 ) 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 ) ( 0.6286657 ) 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 ) ( -0.6286657 ) 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 ) ( -0.6286657 ) 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 ) ( 0.6286657 ) 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 ) ( 0.6286657 ) 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 ) ( 0.6286657 ) 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 ) ( -0.6286657 ) 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 ) ( 0.6286657 ) 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 ) ( 0.6286657 ) 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 ) ( -0.6286657 ) 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 ) ( -0.6286657 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1590671), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3181341), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1590671), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3181341), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1590671), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3181341), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1590671), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3181341), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1590671), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3181341), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1590671), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3181341), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1590671), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3181341), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1590671), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3181341), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 48643 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 346, 84) NL pseudopotentials 0.43 Mb ( 173, 164) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1352) G-vector shells 0.00 Mb ( 651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.77 Mb ( 346, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.42 Mb ( 164, 2, 84) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 69.99518, renormalised to 70.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 35.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 8.4 secs total energy = -922.04889124 Ry Harris-Foulkes estimate = -929.54410416 Ry estimated scf accuracy < 8.83092589 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 16.2 secs total energy = -920.58079389 Ry Harris-Foulkes estimate = -956.24057895 Ry estimated scf accuracy < 153.48182858 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 25.3 secs total energy = -927.51840772 Ry Harris-Foulkes estimate = -928.91171719 Ry estimated scf accuracy < 4.00338831 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-03, avg # of iterations = 2.1 total cpu time spent up to now is 29.8 secs total energy = -928.04703383 Ry Harris-Foulkes estimate = -928.28150292 Ry estimated scf accuracy < 1.54620370 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 1.7 total cpu time spent up to now is 33.7 secs total energy = -928.17605423 Ry Harris-Foulkes estimate = -928.25281928 Ry estimated scf accuracy < 0.58889952 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-04, avg # of iterations = 1.1 total cpu time spent up to now is 37.4 secs total energy = -928.21419990 Ry Harris-Foulkes estimate = -928.21445499 Ry estimated scf accuracy < 0.00680843 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-06, avg # of iterations = 4.0 total cpu time spent up to now is 43.3 secs total energy = -928.20907788 Ry Harris-Foulkes estimate = -928.21805945 Ry estimated scf accuracy < 0.06685223 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-06, avg # of iterations = 3.2 total cpu time spent up to now is 48.5 secs total energy = -928.21402706 Ry Harris-Foulkes estimate = -928.21568704 Ry estimated scf accuracy < 0.02001624 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-06, avg # of iterations = 1.1 total cpu time spent up to now is 52.2 secs total energy = -928.21477868 Ry Harris-Foulkes estimate = -928.21480485 Ry estimated scf accuracy < 0.00007766 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 4.6 total cpu time spent up to now is 58.4 secs total energy = -928.21476818 Ry Harris-Foulkes estimate = -928.21487232 Ry estimated scf accuracy < 0.00097151 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 3.1 total cpu time spent up to now is 63.2 secs total energy = -928.21482646 Ry Harris-Foulkes estimate = -928.21483264 Ry estimated scf accuracy < 0.00007195 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 66.9 secs total energy = -928.21482933 Ry Harris-Foulkes estimate = -928.21482936 Ry estimated scf accuracy < 0.00000035 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-10, avg # of iterations = 4.2 total cpu time spent up to now is 72.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6051 PWs) bands (ev): -75.7393 -75.7393 -75.7380 -75.7380 -55.3599 -55.3599 -55.3107 -55.3107 -41.4396 -41.4396 -41.4368 -41.4368 -39.7445 -39.7445 -39.7423 -39.7423 -39.6672 -39.6672 -39.6622 -39.6622 -27.4678 -27.4678 -27.3747 -27.3747 -26.5357 -26.5357 -26.4897 -26.4897 -26.4387 -26.4387 -26.2240 -26.2240 3.8774 3.8774 7.5022 7.5022 10.4141 10.4141 11.4044 11.4044 11.4376 11.4376 12.8473 12.8473 12.8646 12.8646 13.0979 13.0979 13.1837 13.1837 13.1950 13.1950 13.6990 13.6990 13.7055 13.7055 14.7766 14.7766 14.8574 14.8574 15.2342 15.2342 15.7400 15.7400 15.9193 15.9193 15.9959 15.9959 16.4625 16.4625 16.4633 16.4633 17.1703 17.1703 17.1870 17.1870 18.4693 18.4693 18.6505 18.6505 18.9361 18.9361 19.4396 19.4396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.7202 0.7202 0.0000 0.0000 0.0000 0.0000 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 0.1591 ( 6016 PWs) bands (ev): -75.7385 -75.7385 -75.7374 -75.7374 -55.3528 -55.3528 -55.3131 -55.3131 -41.4391 -41.4391 -41.4368 -41.4368 -39.7441 -39.7441 -39.7424 -39.7424 -39.6666 -39.6666 -39.6624 -39.6624 -27.4543 -27.4543 -27.3796 -27.3796 -26.5110 -26.5110 -26.4847 -26.4847 -26.4430 -26.4430 -26.2576 -26.2576 4.1003 4.1003 6.8645 6.8645 10.9528 10.9528 11.4843 11.4843 11.5160 11.5160 12.5156 12.5156 12.5238 12.5238 13.1343 13.1343 13.4403 13.4403 13.4434 13.4434 13.6993 13.6993 13.7048 13.7048 14.9734 14.9734 15.0466 15.0466 15.1433 15.1433 15.9547 15.9547 16.0121 16.0121 16.0297 16.0297 16.3546 16.3546 16.3623 16.3623 16.8974 16.8974 16.9214 16.9214 17.9051 17.9051 18.4277 18.4277 19.2237 19.2237 19.6701 19.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.4403 0.4403 0.1765 0.1765 0.0000 0.0000 0.0000 0.0000 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 0.3181 ( 6034 PWs) bands (ev): -75.7388 -75.7388 -75.7377 -75.7377 -55.3432 -55.3432 -55.3245 -55.3245 -41.4383 -41.4383 -41.4376 -41.4376 -39.7436 -39.7436 -39.7431 -39.7431 -39.6652 -39.6652 -39.6638 -39.6638 -27.4243 -27.4243 -27.3967 -27.3967 -26.4724 -26.4724 -26.4559 -26.4559 -26.4406 -26.4406 -26.3442 -26.3442 4.7452 4.7452 5.7351 5.7351 11.7060 11.7060 11.7395 11.7395 11.9231 11.9231 12.0682 12.0682 12.0911 12.0911 12.7953 12.7953 13.6395 13.6395 13.6451 13.6451 13.7000 13.7000 13.7003 13.7003 15.3223 15.3223 15.4648 15.4648 15.5188 15.5188 15.9790 15.9790 16.0373 16.0373 16.0449 16.0449 16.0879 16.0879 16.1288 16.1288 16.3786 16.3786 16.3893 16.3893 17.6220 17.6220 17.8838 17.8838 20.0731 20.0731 20.2287 20.2287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8990 0.8990 0.1098 0.1098 0.0655 0.0655 0.0030 0.0030 0.0001 0.0001 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 0.1650-0.0000 ( 6067 PWs) bands (ev): -75.7397 -75.7397 -75.7382 -75.7382 -55.3637 -55.3637 -55.3089 -55.3089 -41.4396 -41.4396 -41.4371 -41.4371 -39.7447 -39.7447 -39.7427 -39.7427 -39.6670 -39.6670 -39.6624 -39.6624 -27.4676 -27.4676 -27.3759 -27.3759 -26.5353 -26.5353 -26.4915 -26.4915 -26.4390 -26.4390 -26.2242 -26.2242 4.1092 4.1092 7.4475 7.4475 10.6009 10.6009 11.4615 11.4615 11.5717 11.5717 12.2554 12.2554 12.9300 12.9300 13.1261 13.1261 13.2721 13.2721 13.4214 13.4214 13.5285 13.5285 13.6932 13.6932 14.7569 14.7569 14.8605 14.8605 15.1190 15.1190 15.6657 15.6657 15.7369 15.7369 15.8148 15.8148 16.2571 16.2571 16.4303 16.4303 17.0674 17.0674 17.1649 17.1649 18.0057 18.0057 18.3307 18.3307 18.4692 18.4692 18.7707 18.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.1591 ( 6068 PWs) bands (ev): -75.7393 -75.7393 -75.7385 -75.7385 -55.3572 -55.3572 -55.3151 -55.3151 -41.4394 -41.4394 -41.4372 -41.4372 -39.7445 -39.7445 -39.7429 -39.7429 -39.6666 -39.6666 -39.6627 -39.6627 -27.4547 -27.4547 -27.3808 -27.3808 -26.5111 -26.5111 -26.4863 -26.4863 -26.4441 -26.4441 -26.2583 -26.2583 4.3268 4.3268 6.9279 6.9279 10.7091 10.7091 11.6382 11.6382 11.8228 11.8228 12.1217 12.1217 12.6074 12.6074 12.9788 12.9788 13.5102 13.5102 13.5416 13.5416 13.6996 13.6996 13.7148 13.7148 14.8579 14.8579 14.9595 14.9595 15.0671 15.0671 15.6743 15.6743 15.7613 15.7613 16.0424 16.0424 16.2407 16.2407 16.3362 16.3362 16.7649 16.7649 16.8780 16.8780 17.9612 17.9612 18.3574 18.3574 18.4066 18.4066 18.6318 18.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0777 0.0777 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.3181 ( 6054 PWs) bands (ev): -75.7388 -75.7388 -75.7384 -75.7384 -55.3434 -55.3434 -55.3268 -55.3268 -41.4386 -41.4386 -41.4378 -41.4378 -39.7439 -39.7439 -39.7433 -39.7433 -39.6653 -39.6653 -39.6638 -39.6638 -27.4249 -27.4249 -27.3971 -27.3971 -26.4732 -26.4732 -26.4570 -26.4570 -26.4409 -26.4409 -26.3441 -26.3441 4.9545 4.9545 5.9011 5.9011 11.1105 11.1105 11.6655 11.6655 11.8504 11.8504 12.1869 12.1869 12.3704 12.3704 12.7879 12.7879 13.6979 13.6979 13.7192 13.7192 13.7293 13.7293 13.7933 13.7933 15.1181 15.1181 15.2943 15.2943 15.3525 15.3525 15.5821 15.5821 15.6769 15.6769 15.9920 15.9920 16.1957 16.1957 16.2191 16.2191 16.3557 16.3557 16.4018 16.4018 17.7898 17.7898 17.9777 17.9777 18.9771 18.9771 19.1971 19.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7749 0.7749 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 6075 PWs) bands (ev): -75.7394 -75.7394 -75.7387 -75.7387 -55.3647 -55.3647 -55.3084 -55.3084 -41.4396 -41.4396 -41.4375 -41.4375 -39.7449 -39.7449 -39.7432 -39.7432 -39.6666 -39.6666 -39.6629 -39.6629 -27.4678 -27.4678 -27.3772 -27.3772 -26.5352 -26.5352 -26.4934 -26.4934 -26.4401 -26.4401 -26.2245 -26.2245 4.7628 4.7628 7.2421 7.2421 10.8869 10.8869 11.1196 11.1196 11.9147 11.9147 11.9873 11.9873 12.9285 12.9285 13.1187 13.1187 13.2837 13.2837 13.4987 13.4987 13.6485 13.6485 13.9524 13.9524 14.6430 14.6430 14.7144 14.7144 14.9213 14.9213 15.0995 15.0995 15.5055 15.5055 15.6302 15.6302 15.8617 15.8617 16.3244 16.3244 16.7394 16.7394 16.8922 16.8922 16.9639 16.9639 17.1549 17.1549 17.9279 17.9279 18.3120 18.3120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3299 0.1591 ( 6075 PWs) bands (ev): -75.7396 -75.7396 -75.7385 -75.7385 -55.3598 -55.3598 -55.3132 -55.3132 -41.4393 -41.4393 -41.4377 -41.4377 -39.7447 -39.7447 -39.7434 -39.7434 -39.6662 -39.6662 -39.6633 -39.6633 -27.4547 -27.4547 -27.3822 -27.3822 -26.5106 -26.5106 -26.4885 -26.4885 -26.4450 -26.4450 -26.2588 -26.2588 4.9633 4.9633 7.0036 7.0036 10.3653 10.3653 11.2562 11.2562 12.0360 12.0360 12.3319 12.3319 12.7219 12.7219 12.8345 12.8345 13.3927 13.3927 13.6741 13.6741 13.7326 13.7326 14.1359 14.1359 14.6575 14.6575 14.7699 14.7699 14.8612 14.8612 15.0935 15.0935 15.2591 15.2591 15.9481 15.9481 16.0251 16.0251 16.2346 16.2346 16.5251 16.5251 16.5888 16.5888 17.1137 17.1137 17.6285 17.6285 17.6487 17.6487 18.2768 18.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9886 0.9886 0.2315 0.2315 0.0000 0.0000 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 0.3299 0.3181 ( 6089 PWs) bands (ev): -75.7396 -75.7396 -75.7389 -75.7389 -55.3463 -55.3463 -55.3283 -55.3283 -41.4389 -41.4389 -41.4382 -41.4382 -39.7444 -39.7444 -39.7438 -39.7438 -39.6654 -39.6654 -39.6642 -39.6642 -27.4257 -27.4257 -27.3984 -27.3984 -26.4752 -26.4752 -26.4585 -26.4585 -26.4412 -26.4412 -26.3445 -26.3445 5.5288 5.5288 6.3188 6.3188 10.3441 10.3441 10.8364 10.8364 12.1953 12.1953 12.4670 12.4670 12.5889 12.5889 12.7414 12.7414 13.6650 13.6650 13.7843 13.7843 13.8611 13.8611 14.0214 14.0214 14.7626 14.7626 14.9262 14.9262 15.0167 15.0167 15.1181 15.1181 15.2225 15.2225 15.8596 15.8596 16.1009 16.1009 16.1619 16.1619 16.2324 16.2324 16.3608 16.3608 17.3080 17.3080 17.4177 17.4177 18.3340 18.3340 18.7318 18.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 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 0.4949-0.0000 ( 6073 PWs) bands (ev): -75.7395 -75.7395 -75.7385 -75.7385 -55.3643 -55.3643 -55.3081 -55.3081 -41.4393 -41.4393 -41.4379 -41.4379 -39.7449 -39.7449 -39.7436 -39.7436 -39.6660 -39.6660 -39.6637 -39.6637 -27.4680 -27.4680 -27.3780 -27.3780 -26.5352 -26.5352 -26.4947 -26.4947 -26.4407 -26.4407 -26.2247 -26.2247 5.6563 5.6563 6.7682 6.7682 9.9918 9.9918 11.7977 11.7977 12.3321 12.3321 12.5576 12.5576 12.5770 12.5770 13.0198 13.0198 13.1028 13.1028 13.6432 13.6432 13.7507 13.7507 14.3189 14.3189 14.4344 14.4344 14.4858 14.4858 14.6591 14.6591 14.9277 14.9277 15.1679 15.1679 15.3320 15.3320 15.6839 15.6839 16.0922 16.0922 16.2142 16.2142 16.3019 16.3019 16.6961 16.6961 17.1605 17.1605 17.3694 17.3694 17.9104 17.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 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 0.4949 0.1591 ( 6089 PWs) bands (ev): -75.7393 -75.7393 -75.7392 -75.7392 -55.3606 -55.3606 -55.3140 -55.3140 -41.4394 -41.4394 -41.4381 -41.4381 -39.7449 -39.7449 -39.7438 -39.7438 -39.6659 -39.6659 -39.6639 -39.6639 -27.4551 -27.4551 -27.3831 -27.3831 -26.5108 -26.5108 -26.4898 -26.4898 -26.4460 -26.4460 -26.2593 -26.2593 5.8178 5.8178 6.7866 6.7866 9.8172 9.8172 11.0586 11.0586 12.2641 12.2641 12.5762 12.5762 12.8565 12.8565 12.9580 12.9580 13.2628 13.2628 13.5996 13.5996 14.0203 14.0203 14.2414 14.2414 14.5228 14.5228 14.5609 14.5609 14.6208 14.6208 14.7790 14.7790 14.9700 14.9700 15.7387 15.7387 15.9437 15.9437 16.0181 16.0181 16.1255 16.1255 16.2973 16.2973 16.6459 16.6459 17.1563 17.1563 17.3820 17.3820 18.3343 18.3343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.3355 0.3355 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3181 ( 6092 PWs) bands (ev): -75.7394 -75.7394 -75.7392 -75.7392 -55.3459 -55.3459 -55.3290 -55.3290 -41.4389 -41.4389 -41.4385 -41.4385 -39.7446 -39.7446 -39.7441 -39.7441 -39.6652 -39.6652 -39.6645 -39.6645 -27.4262 -27.4262 -27.3990 -27.3990 -26.4763 -26.4763 -26.4597 -26.4597 -26.4412 -26.4412 -26.3446 -26.3446 6.2352 6.2352 6.6582 6.6582 9.6784 9.6784 10.1596 10.1596 12.3952 12.3952 12.6135 12.6135 12.7394 12.7394 12.8245 12.8245 13.5541 13.5541 13.7829 13.7829 13.9520 13.9520 14.0636 14.0636 14.5872 14.5872 14.6671 14.6671 14.7049 14.7049 14.7604 14.7604 15.2801 15.2801 15.8744 15.8744 15.9186 15.9186 15.9566 15.9566 16.1647 16.1647 16.2590 16.2590 16.6012 16.6012 16.7602 16.7602 18.0135 18.0135 18.9635 18.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9987 0.9987 0.9788 0.9788 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 = 0.1429 0.2474-0.0000 ( 6081 PWs) bands (ev): -75.7397 -75.7397 -75.7386 -75.7386 -55.3661 -55.3661 -55.3078 -55.3078 -41.4396 -41.4396 -41.4374 -41.4374 -39.7449 -39.7449 -39.7432 -39.7432 -39.6668 -39.6668 -39.6628 -39.6628 -27.4677 -27.4677 -27.3771 -27.3771 -26.5351 -26.5351 -26.4933 -26.4933 -26.4396 -26.4396 -26.2246 -26.2246 4.5524 4.5524 7.3248 7.3248 10.9553 10.9553 11.4405 11.4405 11.5670 11.5670 11.8244 11.8244 12.9685 12.9685 13.0266 13.0266 13.3966 13.3966 13.4153 13.4153 13.6740 13.6740 13.8276 13.8276 14.7100 14.7100 14.7925 14.7925 14.8689 14.8689 15.3962 15.3962 15.5356 15.5356 15.6918 15.6918 15.9705 15.9705 16.3542 16.3542 16.9255 16.9255 17.0108 17.0108 17.1445 17.1445 17.2288 17.2288 18.2008 18.2008 19.0507 19.0507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9434 0.9434 0.0000 0.0000 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 = 0.1429 0.2474 0.1591 ( 6077 PWs) bands (ev): -75.7394 -75.7394 -75.7388 -75.7388 -55.3591 -55.3591 -55.3142 -55.3142 -41.4394 -41.4394 -41.4375 -41.4375 -39.7447 -39.7447 -39.7432 -39.7432 -39.6663 -39.6663 -39.6631 -39.6631 -27.4548 -27.4548 -27.3818 -27.3818 -26.5109 -26.5109 -26.4880 -26.4880 -26.4448 -26.4448 -26.2585 -26.2585 4.7591 4.7591 7.0017 7.0017 10.5196 10.5196 11.5242 11.5242 11.8393 11.8393 12.1250 12.1250 12.7171 12.7171 12.8140 12.8140 13.4447 13.4447 13.6367 13.6367 13.7094 13.7094 14.0266 14.0266 14.7367 14.7367 14.7861 14.7861 14.9026 14.9026 15.2884 15.2884 15.5053 15.5053 15.9826 15.9826 16.0043 16.0043 16.2734 16.2734 16.5483 16.5483 16.7643 16.7643 17.4028 17.4028 17.6085 17.6085 18.1010 18.1010 18.3125 18.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8729 0.8729 0.5823 0.5823 0.0000 0.0000 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 = 0.1429 0.2474 0.3181 ( 6074 PWs) bands (ev): -75.7391 -75.7391 -75.7389 -75.7389 -55.3444 -55.3444 -55.3283 -55.3283 -41.4388 -41.4388 -41.4381 -41.4381 -39.7442 -39.7442 -39.7437 -39.7437 -39.6653 -39.6653 -39.6640 -39.6640 -27.4255 -27.4255 -27.3979 -27.3979 -26.4745 -26.4745 -26.4583 -26.4583 -26.4411 -26.4411 -26.3443 -26.3443 5.3473 5.3473 6.1957 6.1957 10.5995 10.5995 11.1118 11.1118 12.0107 12.0107 12.3049 12.3049 12.6334 12.6334 12.7135 12.7135 13.6888 13.6888 13.7761 13.7761 13.8060 13.8060 13.9697 13.9697 14.8311 14.8311 15.0333 15.0333 15.0754 15.0754 15.3126 15.3126 15.3944 15.3944 15.8345 15.8345 16.0058 16.0058 16.1993 16.1993 16.3331 16.3331 16.4205 16.4205 17.7671 17.7671 17.8074 17.8074 18.0195 18.0195 18.2196 18.2196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5552 0.5552 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 6095 PWs) bands (ev): -75.7396 -75.7396 -75.7392 -75.7392 -55.3662 -55.3662 -55.3090 -55.3090 -41.4395 -41.4395 -41.4379 -41.4379 -39.7450 -39.7450 -39.7436 -39.7436 -39.6663 -39.6663 -39.6636 -39.6636 -27.4681 -27.4681 -27.3780 -27.3780 -26.5352 -26.5352 -26.4947 -26.4947 -26.4408 -26.4408 -26.2250 -26.2250 5.3390 5.3390 7.0222 7.0222 10.5022 10.5022 11.5416 11.5416 11.5850 11.5850 12.0541 12.0541 12.7891 12.7891 13.3606 13.3606 13.5274 13.5274 13.5384 13.5384 13.6783 13.6783 14.1281 14.1281 14.3923 14.3923 14.6216 14.6216 14.8758 14.8758 14.9750 14.9750 15.2437 15.2437 15.4453 15.4453 15.5928 15.5928 16.1665 16.1665 16.3475 16.3475 16.4144 16.4144 16.8109 16.8109 17.1576 17.1576 17.7193 17.7193 18.3601 18.3601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.1591 ( 6095 PWs) bands (ev): -75.7396 -75.7396 -75.7391 -75.7391 -55.3604 -55.3604 -55.3148 -55.3148 -41.4393 -41.4393 -41.4381 -41.4381 -39.7449 -39.7449 -39.7438 -39.7438 -39.6660 -39.6660 -39.6638 -39.6638 -27.4552 -27.4552 -27.3829 -27.3829 -26.5109 -26.5109 -26.4895 -26.4895 -26.4460 -26.4460 -26.2591 -26.2591 5.5187 5.5187 6.9518 6.9518 10.2570 10.2570 10.9284 10.9284 11.9200 11.9200 12.3163 12.3163 12.6473 12.6473 13.0226 13.0226 13.5707 13.5707 13.6853 13.6853 13.8631 13.8631 14.2556 14.2556 14.4324 14.4324 14.6489 14.6489 14.8065 14.8065 14.9365 14.9365 15.0385 15.0385 15.7021 15.7021 15.8436 15.8436 16.1384 16.1384 16.2393 16.2393 16.4320 16.4320 16.8346 16.8346 17.2650 17.2650 17.5005 17.5005 18.3486 18.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 = 0.1429 0.4124 0.3181 ( 6094 PWs) bands (ev): -75.7395 -75.7395 -75.7392 -75.7392 -55.3464 -55.3464 -55.3289 -55.3289 -41.4389 -41.4389 -41.4384 -41.4384 -39.7446 -39.7446 -39.7441 -39.7441 -39.6653 -39.6653 -39.6644 -39.6644 -27.4261 -27.4261 -27.3989 -27.3989 -26.4761 -26.4761 -26.4594 -26.4594 -26.4412 -26.4412 -26.3447 -26.3447 6.0056 6.0056 6.5981 6.5981 10.0507 10.0507 10.4402 10.4402 12.0007 12.0007 12.3686 12.3686 12.6633 12.6633 12.7888 12.7888 13.6719 13.6719 13.8107 13.8107 13.9690 13.9690 14.0273 14.0273 14.6460 14.6460 14.7405 14.7405 14.8304 14.8304 14.9294 14.9294 15.2343 15.2343 15.7558 15.7558 15.8280 15.8280 16.0182 16.0182 16.2845 16.2845 16.3386 16.3386 16.9054 16.9054 17.0583 17.0583 17.6910 17.6910 18.0731 18.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3329 0.3329 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 = 0.1429 0.5774-0.0000 ( 6085 PWs) bands (ev): -75.7393 -75.7393 -75.7391 -75.7391 -55.3658 -55.3658 -55.3081 -55.3081 -41.4393 -41.4393 -41.4381 -41.4381 -39.7450 -39.7450 -39.7438 -39.7438 -39.6658 -39.6658 -39.6641 -39.6641 -27.4680 -27.4680 -27.3784 -27.3784 -26.5351 -26.5351 -26.4953 -26.4953 -26.4409 -26.4409 -26.2250 -26.2250 6.0286 6.0286 6.5899 6.5899 9.9764 9.9764 11.8012 11.8012 11.9925 11.9925 12.1545 12.1545 12.4321 12.4321 13.4222 13.4222 13.5605 13.5605 13.6210 13.6210 13.7950 13.7950 14.3508 14.3508 14.4562 14.4562 14.5382 14.5382 14.5816 14.5816 14.9190 14.9190 15.0941 15.0941 15.1943 15.1943 15.4070 15.4070 15.8999 15.8999 16.1380 16.1380 16.5199 16.5199 16.6853 16.6853 17.2060 17.2060 17.3203 17.3203 18.0409 18.0409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1591 ( 6088 PWs) bands (ev): -75.7394 -75.7394 -75.7390 -75.7390 -55.3612 -55.3612 -55.3132 -55.3132 -41.4392 -41.4392 -41.4382 -41.4382 -39.7449 -39.7449 -39.7440 -39.7440 -39.6656 -39.6656 -39.6641 -39.6641 -27.4551 -27.4551 -27.3834 -27.3834 -26.5105 -26.5105 -26.4904 -26.4904 -26.4461 -26.4461 -26.2593 -26.2593 6.1639 6.1639 6.6610 6.6610 9.8786 9.8786 11.1032 11.1032 11.6262 11.6262 12.5354 12.5354 12.6105 12.6105 13.1526 13.1526 13.4910 13.4910 13.7179 13.7179 14.1246 14.1246 14.3035 14.3035 14.3639 14.3639 14.5804 14.5804 14.6566 14.6566 14.7246 14.7246 14.9889 14.9889 15.5647 15.5647 15.6941 15.6941 15.9171 15.9171 16.1833 16.1833 16.4138 16.4138 16.5875 16.5875 17.1312 17.1312 17.3163 17.3163 18.6337 18.6337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 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 = 0.1429 0.5774 0.3181 ( 6106 PWs) bands (ev): -75.7396 -75.7396 -75.7395 -75.7395 -55.3479 -55.3479 -55.3288 -55.3288 -41.4390 -41.4390 -41.4386 -41.4386 -39.7447 -39.7447 -39.7443 -39.7443 -39.6652 -39.6652 -39.6647 -39.6647 -27.4263 -27.4263 -27.3994 -27.3994 -26.4769 -26.4769 -26.4600 -26.4600 -26.4411 -26.4411 -26.3451 -26.3451 6.4850 6.4850 6.7118 6.7118 9.7367 9.7367 10.1517 10.1517 11.8326 11.8326 12.3540 12.3540 12.7347 12.7347 12.8378 12.8378 13.6860 13.6860 13.7903 13.7903 14.0684 14.0684 14.1431 14.1431 14.5108 14.5108 14.5962 14.5962 14.6597 14.6597 14.6987 14.6987 15.4520 15.4520 15.7050 15.7050 15.8023 15.8023 15.9870 15.9870 16.2545 16.2545 16.2984 16.2984 16.3895 16.3895 16.6991 16.6991 17.6288 17.6288 18.0875 18.0875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8327 0.8327 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 = 0.2857 0.4949-0.0000 ( 6105 PWs) bands (ev): -75.7397 -75.7397 -75.7394 -75.7394 -55.3672 -55.3672 -55.3092 -55.3092 -41.4392 -41.4392 -41.4384 -41.4384 -39.7449 -39.7449 -39.7441 -39.7441 -39.6656 -39.6656 -39.6644 -39.6644 -27.4682 -27.4682 -27.3788 -27.3788 -26.5354 -26.5354 -26.4958 -26.4958 -26.4411 -26.4411 -26.2252 -26.2252 6.0719 6.0719 6.6911 6.6911 10.2094 10.2094 11.1602 11.1602 11.6207 11.6207 12.2287 12.2287 12.6593 12.6593 13.2024 13.2024 13.6621 13.6621 13.9863 13.9863 14.0271 14.0271 14.0830 14.0830 14.5638 14.5638 14.7284 14.7284 14.7823 14.7823 14.8237 14.8237 14.9902 14.9902 15.1641 15.1641 15.1958 15.1958 15.8002 15.8002 15.9926 15.9926 16.6705 16.6705 16.7898 16.7898 17.2732 17.2732 17.6344 17.6344 18.2212 18.2212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7668 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1591 ( 6095 PWs) bands (ev): -75.7394 -75.7394 -75.7393 -75.7393 -55.3613 -55.3613 -55.3139 -55.3139 -41.4391 -41.4391 -41.4385 -41.4385 -39.7448 -39.7448 -39.7442 -39.7442 -39.6654 -39.6654 -39.6645 -39.6645 -27.4552 -27.4552 -27.3835 -27.3835 -26.5107 -26.5107 -26.4905 -26.4905 -26.4463 -26.4463 -26.2594 -26.2594 6.2089 6.2089 6.7471 6.7471 10.3515 10.3515 10.6587 10.6587 11.2482 11.2482 12.3915 12.3915 12.7237 12.7237 12.8889 12.8889 13.6973 13.6973 13.9494 13.9494 14.0676 14.0676 14.1573 14.1573 14.5714 14.5714 14.6071 14.6071 14.7096 14.7096 14.7811 14.7811 15.0478 15.0478 15.3877 15.3877 15.5127 15.5127 15.9742 15.9742 16.0097 16.0097 16.5529 16.5529 16.7202 16.7202 17.1648 17.1648 17.4636 17.4636 17.7578 17.7578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9270 0.9270 0.4831 0.4831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3181 ( 6090 PWs) bands (ev): -75.7393 -75.7393 -75.7392 -75.7392 -55.3477 -55.3477 -55.3269 -55.3269 -41.4389 -41.4389 -41.4386 -41.4386 -39.7447 -39.7447 -39.7442 -39.7442 -39.6651 -39.6651 -39.6647 -39.6647 -27.4261 -27.4261 -27.3995 -27.3995 -26.4769 -26.4769 -26.4597 -26.4597 -26.4409 -26.4409 -26.3452 -26.3452 6.5331 6.5331 6.7698 6.7698 10.1274 10.1274 10.2484 10.2484 11.2306 11.2306 11.9272 11.9272 12.7775 12.7775 12.7954 12.7954 13.7904 13.7904 13.8967 13.8967 14.0436 14.0436 14.1298 14.1298 14.4999 14.4999 14.5517 14.5517 14.7098 14.7098 14.7975 14.7975 15.4479 15.4479 15.7097 15.7097 15.7295 15.7295 15.9861 15.9861 16.1922 16.1922 16.3457 16.3457 16.5409 16.5409 16.6974 16.6974 17.4392 17.4392 17.5364 17.5364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8413 0.8413 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 16.0088 ev ! total energy = -928.21482950 Ry Harris-Foulkes estimate = -928.21482951 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -494.72728885 Ry hartree contribution = 283.75835835 Ry xc contribution = -111.18475452 Ry ewald contribution = -606.06037078 Ry smearing contrib. (-TS) = -0.00077370 Ry convergence has been achieved in 13 iterations Writing output data file CrCoGe.save init_run : 1.65s CPU 1.80s WALL ( 1 calls) electrons : 67.44s CPU 70.28s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 1.55s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 59.72s CPU 62.25s WALL ( 13 calls) sum_band : 7.14s CPU 7.25s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 0.55s CPU 0.53s WALL ( 14 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 648 calls) cegterg : 57.42s CPU 59.07s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.11s WALL ( 312 calls) addusdens : 0.02s CPU 0.04s WALL ( 13 calls) Called by *egterg: h_psi : 36.11s CPU 36.73s WALL ( 1260 calls) s_psi : 1.24s CPU 1.19s WALL ( 1260 calls) g_psi : 0.08s CPU 0.09s WALL ( 924 calls) cdiaghg : 14.34s CPU 14.53s WALL ( 1236 calls) cegterg:over : 2.44s CPU 2.51s WALL ( 924 calls) cegterg:upda : 2.02s CPU 1.98s WALL ( 924 calls) cegterg:last : 0.92s CPU 0.85s WALL ( 329 calls) cdiaghg:chol : 0.83s CPU 0.87s WALL ( 1236 calls) cdiaghg:inve : 0.65s CPU 0.58s WALL ( 1236 calls) cdiaghg:para : 0.99s CPU 1.08s WALL ( 2472 calls) Called by h_psi: h_psi:vloc : 30.85s CPU 31.33s WALL ( 1260 calls) h_psi:vnl : 5.18s CPU 5.28s WALL ( 1260 calls) add_vuspsi : 2.72s CPU 2.79s WALL ( 1260 calls) General routines calbec : 3.31s CPU 3.37s WALL ( 1572 calls) fft : 0.05s CPU 0.06s WALL ( 262 calls) fftw : 34.77s CPU 35.27s WALL ( 336680 calls) Parallel routines fft_scatter : 11.56s CPU 11.88s WALL ( 336942 calls) PWSCF : 1m11.80s CPU 1m17.39s WALL This run was terminated on: 17:13:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=