Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:14:38 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 37 37 10 1389 1389 206 Max 38 38 11 1392 1392 211 Sum 1333 1333 367 50073 50073 7477 bravais-lattice index = 14 lattice parameter (alat) = 7.7498 a.u. unit-cell volume = 518.2800 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 7.749766 celldm(2)= 1.000000 celldm(3)= 1.285784 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 1.285784 ) 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 0.777736 ) PseudoPot. # 1 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. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 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 Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 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 ) ( 0.6428920 ) 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 ) ( 0.6428920 ) 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 ) ( 0.6428920 ) 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 ) ( 0.6428920 ) 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 ) ( 0.6428920 ) 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 ) ( 0.6428920 ) 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 ) ( 0.6428920 ) 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 ) ( 0.6428920 ) 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 ) ( 0.6428920 ) 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 ) ( 0.6428920 ) 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 ) ( 0.6428920 ) 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 ) ( 0.6428920 ) 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 0.1555471), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3110943), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1555471), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3110943), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1555471), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3110943), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1555471), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3110943), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1555471), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3110943), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1555471), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3110943), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1555471), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3110943), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1555471), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3110943), 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: 50073 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 364, 86) NL pseudopotentials 0.46 Mb ( 182, 164) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1391) G-vector shells 0.01 Mb ( 656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 364, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.43 Mb ( 164, 2, 86) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 71.99697, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 36.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 8.5 secs total energy = -993.65149261 Ry Harris-Foulkes estimate = -995.78480944 Ry estimated scf accuracy < 2.59476808 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 3.5 total cpu time spent up to now is 15.1 secs total energy = -991.42543215 Ry Harris-Foulkes estimate = -1004.22866578 Ry estimated scf accuracy < 72.58024290 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 3.7 total cpu time spent up to now is 22.0 secs total energy = -994.67941174 Ry Harris-Foulkes estimate = -996.01201706 Ry estimated scf accuracy < 5.11067365 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 2.0 total cpu time spent up to now is 26.7 secs total energy = -995.27896995 Ry Harris-Foulkes estimate = -995.31662485 Ry estimated scf accuracy < 0.22134664 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.6 total cpu time spent up to now is 30.8 secs total energy = -995.29077095 Ry Harris-Foulkes estimate = -995.32017889 Ry estimated scf accuracy < 0.28571851 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 34.7 secs total energy = -995.30586738 Ry Harris-Foulkes estimate = -995.30756373 Ry estimated scf accuracy < 0.01428109 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 2.0 total cpu time spent up to now is 38.9 secs total energy = -995.30692800 Ry Harris-Foulkes estimate = -995.30706543 Ry estimated scf accuracy < 0.00194659 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 2.3 total cpu time spent up to now is 43.2 secs total energy = -995.30699278 Ry Harris-Foulkes estimate = -995.30700488 Ry estimated scf accuracy < 0.00007768 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 48.0 secs total energy = -995.30699754 Ry Harris-Foulkes estimate = -995.30700064 Ry estimated scf accuracy < 0.00003399 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 1.5 total cpu time spent up to now is 52.0 secs total energy = -995.30699921 Ry Harris-Foulkes estimate = -995.30699968 Ry estimated scf accuracy < 0.00000140 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 2.5 total cpu time spent up to now is 57.0 secs total energy = -995.30699943 Ry Harris-Foulkes estimate = -995.30699947 Ry estimated scf accuracy < 0.00000023 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 61.3 secs total energy = -995.30699946 Ry Harris-Foulkes estimate = -995.30699946 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-11, avg # of iterations = 1.9 total cpu time spent up to now is 65.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6197 PWs) bands (ev): -76.4991 -76.4991 -76.4985 -76.4985 -63.5207 -63.5207 -63.4999 -63.4999 -42.1960 -42.1960 -42.1936 -42.1936 -40.4871 -40.4871 -40.4855 -40.4855 -40.4395 -40.4395 -40.4352 -40.4352 -33.3230 -33.3230 -33.2577 -33.2577 -32.1743 -32.1743 -32.0690 -32.0690 -32.0439 -32.0439 -32.0311 -32.0311 3.2823 3.2823 6.6859 6.6859 9.6786 9.6786 10.8502 10.8502 10.8783 10.8783 12.1344 12.1344 12.1524 12.1524 12.3570 12.3570 12.5094 12.5094 12.5201 12.5201 12.9885 12.9885 12.9899 12.9899 14.0116 14.0116 14.0930 14.0930 14.3967 14.3967 14.8865 14.8865 14.9794 14.9794 15.0527 15.0527 15.1941 15.1941 15.2089 15.2089 15.9102 15.9102 15.9107 15.9107 16.9105 16.9105 17.6401 17.6401 18.1635 18.1635 18.6259 18.6259 18.6354 18.6354 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 0.9930 0.9930 0.0043 0.0043 0.0015 0.0015 0.0000 0.0000 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 0.1555 ( 6220 PWs) bands (ev): -76.5000 -76.5000 -76.4984 -76.4984 -63.5219 -63.5219 -63.5021 -63.5021 -42.1957 -42.1957 -42.1941 -42.1941 -40.4869 -40.4869 -40.4858 -40.4858 -40.4390 -40.4390 -40.4359 -40.4359 -33.3158 -33.3158 -33.2630 -33.2630 -32.1619 -32.1619 -32.0667 -32.0667 -32.0463 -32.0463 -32.0461 -32.0461 3.4898 3.4898 6.0865 6.0865 10.2259 10.2259 10.9184 10.9184 10.9452 10.9452 11.8520 11.8520 11.8551 11.8551 12.3693 12.3693 12.7181 12.7181 12.7217 12.7217 12.9747 12.9747 12.9771 12.9771 14.1874 14.1874 14.2586 14.2586 14.2755 14.2755 14.9909 14.9909 15.0448 15.0448 15.0713 15.0713 15.1461 15.1461 15.1477 15.1477 15.7104 15.7104 15.7223 15.7223 16.6312 16.6312 17.5677 17.5677 18.0691 18.0691 18.7973 18.7973 19.0574 19.0575 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 0.9999 0.9999 0.9961 0.9961 0.9731 0.9731 0.1289 0.1289 0.1166 0.1166 0.0000 0.0000 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 0.3111 ( 6262 PWs) bands (ev): -76.5003 -76.5003 -76.4997 -76.4997 -63.5187 -63.5187 -63.5121 -63.5121 -42.1954 -42.1954 -42.1948 -42.1948 -40.4867 -40.4867 -40.4863 -40.4863 -40.4382 -40.4382 -40.4371 -40.4371 -33.2979 -33.2979 -33.2778 -33.2778 -32.1283 -32.1283 -32.0840 -32.0840 -32.0604 -32.0604 -32.0527 -32.0527 4.0935 4.0935 5.0228 5.0228 11.1139 11.1139 11.1447 11.1447 11.2092 11.2092 11.4452 11.4452 11.4623 11.4623 12.0586 12.0586 12.8962 12.8962 12.9015 12.9015 12.9585 12.9585 12.9587 12.9587 14.3150 14.3150 14.6176 14.6176 14.6656 14.6656 14.8460 14.8460 15.0136 15.0136 15.0433 15.0433 15.0457 15.0457 15.0803 15.0803 15.2512 15.2512 15.2832 15.2832 16.6256 16.6256 16.9654 16.9654 19.0595 19.0595 19.0878 19.0878 19.1370 19.1370 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 0.9996 0.9996 0.9965 0.9965 0.9958 0.9958 0.9490 0.9490 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 ( 6227 PWs) bands (ev): -76.4999 -76.4999 -76.4988 -76.4988 -63.5226 -63.5226 -63.5029 -63.5029 -42.1961 -42.1961 -42.1940 -42.1940 -40.4874 -40.4874 -40.4859 -40.4859 -40.4393 -40.4393 -40.4356 -40.4356 -33.3231 -33.3231 -33.2579 -33.2579 -32.1744 -32.1744 -32.0693 -32.0693 -32.0442 -32.0442 -32.0312 -32.0312 3.5095 3.5095 6.6782 6.6782 9.8637 9.8637 10.8470 10.8470 11.0026 11.0026 11.5306 11.5306 12.2162 12.2162 12.4473 12.4473 12.5856 12.5856 12.7043 12.7043 12.7960 12.7960 12.9799 12.9799 13.9829 13.9829 14.0852 14.0852 14.2971 14.2971 14.7742 14.7742 14.8708 14.8708 14.9156 14.9156 15.0797 15.0797 15.1798 15.1798 15.7778 15.7778 15.8710 15.8710 16.7700 16.7700 16.9416 16.9416 17.3194 17.3194 17.8395 17.8395 18.2866 18.2866 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 0.9513 0.9513 0.0123 0.0123 0.0000 0.0000 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 0.1555 ( 6234 PWs) bands (ev): -76.5000 -76.5000 -76.4990 -76.4990 -63.5217 -63.5217 -63.5049 -63.5049 -42.1959 -42.1959 -42.1943 -42.1943 -40.4872 -40.4872 -40.4860 -40.4860 -40.4390 -40.4390 -40.4360 -40.4360 -33.3159 -33.3159 -33.2632 -33.2632 -32.1620 -32.1620 -32.0670 -32.0670 -32.0467 -32.0467 -32.0462 -32.0462 3.7131 3.7131 6.1728 6.1728 10.0641 10.0641 11.0610 11.0610 11.1380 11.1380 11.4261 11.4261 11.9382 11.9382 12.2655 12.2655 12.7852 12.7852 12.8220 12.8220 12.9554 12.9554 12.9816 12.9816 14.0730 14.0730 14.1654 14.1654 14.2147 14.2147 14.7699 14.7699 14.8509 14.8509 15.0390 15.0390 15.1367 15.1367 15.1614 15.1614 15.5596 15.5596 15.6903 15.6903 16.6215 16.6215 17.1634 17.1634 17.3663 17.3663 17.5416 17.5416 18.3667 18.3667 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 0.9974 0.9974 0.2276 0.2276 0.0460 0.0460 0.0000 0.0000 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 0.3111 ( 6259 PWs) bands (ev): -76.5002 -76.5002 -76.4996 -76.4996 -63.5189 -63.5189 -63.5115 -63.5115 -42.1955 -42.1955 -42.1949 -42.1949 -40.4869 -40.4869 -40.4865 -40.4865 -40.4382 -40.4382 -40.4371 -40.4371 -33.2980 -33.2980 -33.2779 -33.2779 -32.1283 -32.1283 -32.0840 -32.0840 -32.0607 -32.0607 -32.0530 -32.0530 4.3014 4.3014 5.1939 5.1939 10.5110 10.5110 11.0340 11.0340 11.2524 11.2524 11.5569 11.5569 11.6481 11.6481 12.0492 12.0492 12.9475 12.9475 12.9689 12.9689 12.9870 12.9870 13.0383 13.0383 14.2700 14.2700 14.3425 14.3425 14.4898 14.4898 14.6784 14.6784 14.7449 14.7449 14.8777 14.8777 15.1082 15.1082 15.1536 15.1536 15.2236 15.2236 15.3229 15.3229 16.7046 16.7046 16.9413 16.9413 17.7848 17.7848 18.0430 18.0430 18.4923 18.4923 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 0.7053 0.7053 0.0789 0.0789 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 6259 PWs) bands (ev): -76.5005 -76.5005 -76.4993 -76.4993 -63.5268 -63.5268 -63.5034 -63.5034 -42.1961 -42.1961 -42.1946 -42.1946 -40.4876 -40.4876 -40.4864 -40.4864 -40.4391 -40.4391 -40.4362 -40.4362 -33.3232 -33.3232 -33.2583 -33.2583 -32.1744 -32.1744 -32.0702 -32.0702 -32.0447 -32.0447 -32.0316 -32.0316 4.1536 4.1536 6.5719 6.5719 10.1645 10.1645 10.3815 10.3815 11.1815 11.1815 11.3867 11.3867 12.2382 12.2382 12.4022 12.4022 12.5435 12.5435 12.8014 12.8014 12.9493 12.9493 13.1607 13.1607 13.8535 13.8535 13.9538 13.9538 14.1147 14.1147 14.3045 14.3045 14.6401 14.6401 14.7695 14.7695 14.8350 14.8350 15.1102 15.1102 15.5347 15.5347 15.6789 15.6789 15.8287 15.8287 15.9582 15.9582 16.4181 16.4181 17.1910 17.1910 18.2535 18.2535 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 0.6749 0.6749 0.0000 0.0000 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 0.1555 ( 6265 PWs) bands (ev): -76.5005 -76.5005 -76.4996 -76.4996 -63.5238 -63.5238 -63.5075 -63.5075 -42.1960 -42.1960 -42.1948 -42.1948 -40.4876 -40.4876 -40.4866 -40.4866 -40.4389 -40.4389 -40.4365 -40.4365 -33.3160 -33.3160 -33.2635 -33.2635 -32.1620 -32.1620 -32.0677 -32.0677 -32.0472 -32.0472 -32.0464 -32.0464 4.3421 4.3421 6.3144 6.3144 9.7145 9.7145 10.5399 10.5399 11.4286 11.4286 11.5677 11.5677 12.0213 12.0213 12.1568 12.1568 12.6554 12.6554 12.9394 12.9394 13.0070 13.0070 13.3439 13.3439 13.8456 13.8456 13.9598 13.9598 14.0637 14.0637 14.2800 14.2800 14.4349 14.4349 14.9190 14.9190 15.0250 15.0250 15.0620 15.0620 15.3645 15.3645 15.4943 15.4943 15.8983 15.8983 16.3280 16.3280 16.4171 16.4171 17.0404 17.0404 18.6365 18.6365 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 0.9991 0.9991 0.9863 0.9863 0.0000 0.0000 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 0.3111 ( 6266 PWs) bands (ev): -76.5005 -76.5005 -76.4997 -76.4997 -63.5194 -63.5194 -63.5123 -63.5123 -42.1956 -42.1956 -42.1952 -42.1952 -40.4872 -40.4872 -40.4869 -40.4869 -40.4381 -40.4381 -40.4373 -40.4373 -33.2981 -33.2981 -33.2781 -33.2781 -32.1283 -32.1283 -32.0842 -32.0842 -32.0614 -32.0614 -32.0535 -32.0535 4.8754 4.8754 5.6307 5.6307 9.7309 9.7309 10.1851 10.1851 11.5752 11.5752 11.8213 11.8213 11.8450 11.8450 11.9924 11.9924 12.9171 12.9171 13.0358 13.0358 13.1006 13.1006 13.2624 13.2624 13.9503 13.9503 14.1128 14.1128 14.1690 14.1690 14.2501 14.2501 14.2941 14.2941 14.7492 14.7492 15.0206 15.0206 15.1185 15.1185 15.1845 15.1845 15.2287 15.2287 16.1134 16.1134 16.2449 16.2449 17.1097 17.1097 17.5800 17.5800 17.9897 17.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.5289 0.5289 0.0088 0.0088 0.0003 0.0003 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 ( 6261 PWs) bands (ev): -76.5000 -76.5000 -76.4999 -76.4999 -63.5275 -63.5275 -63.5028 -63.5028 -42.1961 -42.1961 -42.1949 -42.1949 -40.4879 -40.4879 -40.4867 -40.4867 -40.4387 -40.4387 -40.4368 -40.4368 -33.3232 -33.3232 -33.2586 -33.2586 -32.1743 -32.1743 -32.0708 -32.0708 -32.0451 -32.0451 -32.0318 -32.0318 5.0389 5.0389 6.1632 6.1632 9.2653 9.2653 11.0736 11.0736 11.5397 11.5397 11.8440 11.8440 11.9305 11.9305 12.2503 12.2503 12.4007 12.4007 12.9506 12.9506 13.0477 13.0477 13.5002 13.5002 13.6736 13.6736 13.6951 13.6951 13.9275 13.9275 14.0675 14.0675 14.3194 14.3194 14.4699 14.4699 14.8257 14.8257 15.0073 15.0073 15.0753 15.0753 15.2551 15.2551 15.3129 15.3129 15.8207 15.8207 16.0119 16.0119 16.7146 16.7146 18.0958 18.0958 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 0.9643 0.9643 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 0.1555 ( 6265 PWs) bands (ev): -76.5003 -76.5003 -76.4998 -76.4998 -63.5248 -63.5248 -63.5064 -63.5064 -42.1960 -42.1960 -42.1951 -42.1951 -40.4878 -40.4878 -40.4869 -40.4869 -40.4385 -40.4385 -40.4370 -40.4370 -33.3160 -33.3160 -33.2638 -33.2638 -32.1620 -32.1620 -32.0683 -32.0683 -32.0475 -32.0475 -32.0465 -32.0465 5.1910 5.1910 6.1633 6.1633 9.1076 9.1076 10.3408 10.3408 11.5507 11.5507 11.9335 11.9335 12.0811 12.0811 12.2801 12.2801 12.5076 12.5076 12.8953 12.8953 13.2801 13.2801 13.4828 13.4828 13.6821 13.6821 13.7280 13.7280 13.8722 13.8722 13.9447 13.9447 14.1870 14.1870 14.7623 14.7623 14.9412 14.9412 14.9576 14.9576 15.0304 15.0304 15.1978 15.1978 15.4117 15.4117 15.8312 15.8312 16.0792 16.0792 17.1186 17.1186 18.5974 18.5974 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 0.9986 0.9986 0.0033 0.0033 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 0.3111 ( 6258 PWs) bands (ev): -76.5001 -76.5001 -76.4998 -76.4998 -63.5189 -63.5189 -63.5115 -63.5115 -42.1957 -42.1957 -42.1953 -42.1953 -40.4875 -40.4875 -40.4871 -40.4871 -40.4381 -40.4381 -40.4374 -40.4374 -33.2983 -33.2983 -33.2783 -33.2783 -32.1283 -32.1283 -32.0842 -32.0842 -32.0619 -32.0619 -32.0539 -32.0539 5.5869 5.5869 6.0047 6.0047 9.0098 9.0098 9.4823 9.4823 11.6632 11.6632 11.9722 11.9722 12.0589 12.0589 12.0905 12.0905 12.8187 12.8187 13.0347 13.0347 13.2000 13.2000 13.2844 13.2844 13.7834 13.7834 13.8471 13.8471 13.8769 13.8769 13.9441 13.9441 14.3377 14.3377 14.7707 14.7707 14.8585 14.8585 14.9050 14.9050 15.1045 15.1045 15.1758 15.1758 15.4915 15.4915 15.5693 15.5693 16.7486 16.7486 17.7236 17.7236 18.0182 18.0182 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 0.7592 0.7592 0.0164 0.0164 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 ( 6253 PWs) bands (ev): -76.5003 -76.5003 -76.4993 -76.4993 -63.5256 -63.5256 -63.5038 -63.5038 -42.1962 -42.1962 -42.1944 -42.1944 -40.4876 -40.4876 -40.4863 -40.4863 -40.4392 -40.4392 -40.4361 -40.4361 -33.3232 -33.3232 -33.2582 -33.2582 -32.1744 -32.1744 -32.0699 -32.0699 -32.0446 -32.0446 -32.0315 -32.0315 3.9460 3.9460 6.6272 6.6272 10.2158 10.2158 10.7618 10.7618 10.8309 10.8309 11.2251 11.2251 12.2429 12.2429 12.3407 12.3407 12.7003 12.7003 12.7113 12.7113 12.9443 12.9443 13.0621 13.0621 13.9222 13.9222 14.0197 14.0197 14.0748 14.0748 14.5434 14.5434 14.6768 14.6768 14.8323 14.8323 14.9266 14.9266 15.1128 15.1128 15.5891 15.5891 15.8394 15.8394 15.9859 15.9859 16.1514 16.1514 16.5865 16.5865 17.9389 17.9389 18.1437 18.1437 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 0.6307 0.6307 0.0000 0.0000 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 0.1555 ( 6252 PWs) bands (ev): -76.5004 -76.5004 -76.4993 -76.4993 -63.5234 -63.5234 -63.5059 -63.5059 -42.1959 -42.1959 -42.1946 -42.1946 -40.4875 -40.4875 -40.4864 -40.4864 -40.4389 -40.4389 -40.4364 -40.4364 -33.3159 -33.3159 -33.2634 -33.2634 -32.1620 -32.1620 -32.0675 -32.0675 -32.0470 -32.0470 -32.0463 -32.0463 4.1400 4.1400 6.2912 6.2912 9.8898 9.8898 10.7996 10.7996 11.2418 11.2418 11.3825 11.3825 12.0260 12.0260 12.1165 12.1165 12.7242 12.7242 12.9084 12.9084 12.9868 12.9868 13.2441 13.2441 13.9178 13.9178 13.9918 13.9918 14.1022 14.1022 14.4505 14.4505 14.6421 14.6421 14.9577 14.9577 14.9914 14.9914 15.1455 15.1455 15.3361 15.3361 15.6136 15.6136 16.2437 16.2437 16.3807 16.3807 16.6583 16.6583 17.2046 17.2046 17.9318 17.9318 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 0.9999 0.9999 0.1338 0.1338 0.0000 0.0000 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 0.3111 ( 6262 PWs) bands (ev): -76.5002 -76.5002 -76.4998 -76.4998 -63.5194 -63.5194 -63.5116 -63.5116 -42.1956 -42.1956 -42.1951 -42.1951 -40.4872 -40.4872 -40.4867 -40.4867 -40.4381 -40.4381 -40.4372 -40.4372 -33.2981 -33.2981 -33.2781 -33.2781 -32.1283 -32.1283 -32.0841 -32.0841 -32.0612 -32.0612 -32.0534 -32.0534 4.6937 4.6937 5.5006 5.5006 10.0021 10.0021 10.4677 10.4677 11.3863 11.3863 11.6599 11.6599 11.8814 11.8814 11.9769 11.9769 12.9421 12.9421 13.0286 13.0286 13.0508 13.0508 13.2089 13.2089 14.0327 14.0327 14.1450 14.1450 14.2427 14.2427 14.3923 14.3923 14.5178 14.5178 14.7337 14.7337 15.0064 15.0064 15.1013 15.1013 15.1944 15.1944 15.3245 15.3245 16.5866 16.5866 16.6376 16.6376 16.8366 16.8366 17.0403 17.0403 17.9666 17.9666 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 0.9998 0.9998 0.7989 0.7989 0.0042 0.0042 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 ( 6277 PWs) bands (ev): -76.5005 -76.5005 -76.4999 -76.4999 -63.5268 -63.5268 -63.5061 -63.5061 -42.1961 -42.1961 -42.1950 -42.1950 -40.4878 -40.4878 -40.4868 -40.4868 -40.4389 -40.4389 -40.4367 -40.4367 -33.3232 -33.3232 -33.2586 -33.2586 -32.1744 -32.1744 -32.0706 -32.0706 -32.0451 -32.0451 -32.0317 -32.0317 4.7258 4.7258 6.4000 6.4000 9.7621 9.7621 10.8229 10.8229 10.8551 10.8551 11.4158 11.4158 12.0880 12.0880 12.5377 12.5377 12.8125 12.8125 12.8260 12.8260 12.9724 12.9724 13.3401 13.3401 13.6576 13.6576 13.8145 13.8145 14.0426 14.0426 14.1907 14.1907 14.4044 14.4044 14.5781 14.5781 14.6810 14.6810 15.0928 15.0928 15.1590 15.1590 15.3675 15.3675 15.4231 15.4231 15.8496 15.8496 16.2955 16.2955 17.1508 17.1508 17.8820 17.8820 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 0.8813 0.8813 0.0544 0.0544 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 0.1555 ( 6271 PWs) bands (ev): -76.5004 -76.5004 -76.4998 -76.4998 -63.5256 -63.5256 -63.5065 -63.5065 -42.1960 -42.1960 -42.1950 -42.1950 -40.4878 -40.4878 -40.4869 -40.4869 -40.4386 -40.4386 -40.4369 -40.4369 -33.3160 -33.3160 -33.2638 -33.2638 -32.1620 -32.1620 -32.0682 -32.0682 -32.0475 -32.0475 -32.0465 -32.0465 4.8950 4.8950 6.3088 6.3088 9.5665 9.5665 10.2135 10.2135 11.2675 11.2675 11.5994 11.5994 11.9608 11.9608 12.2641 12.2641 12.8378 12.8378 12.9617 12.9617 13.1091 13.1091 13.5101 13.5101 13.6036 13.6036 13.8238 13.8238 13.9850 13.9850 14.1317 14.1317 14.2499 14.2499 14.7693 14.7693 14.8562 14.8562 14.9890 14.9890 15.1379 15.1379 15.3306 15.3306 15.5548 15.5548 15.9462 15.9462 16.2214 16.2214 17.1143 17.1143 17.7031 17.7031 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 0.9999 0.9999 0.2127 0.2127 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 0.3111 ( 6264 PWs) bands (ev): -76.5001 -76.5001 -76.5000 -76.5000 -63.5192 -63.5192 -63.5121 -63.5121 -42.1957 -42.1957 -42.1953 -42.1953 -40.4875 -40.4875 -40.4871 -40.4871 -40.4381 -40.4381 -40.4374 -40.4374 -33.2982 -33.2982 -33.2783 -33.2783 -32.1283 -32.1283 -32.0842 -32.0842 -32.0618 -32.0618 -32.0539 -32.0539 5.3560 5.3560 5.9316 5.9316 9.4163 9.4163 9.7789 9.7789 11.3013 11.3013 11.6761 11.6761 11.9652 11.9652 12.0410 12.0410 12.9403 12.9403 13.0647 13.0647 13.2058 13.2058 13.2752 13.2752 13.8165 13.8165 13.8893 13.8893 14.0351 14.0351 14.1191 14.1191 14.2825 14.2825 14.6840 14.6840 14.8375 14.8375 14.9501 14.9501 15.1691 15.1691 15.2204 15.2204 15.7363 15.7363 15.8988 15.8988 16.4407 16.4407 16.8567 16.8567 18.4189 18.4189 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 0.0266 0.0266 0.0006 0.0006 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 ( 6271 PWs) bands (ev): -76.5001 -76.5001 -76.5001 -76.5001 -63.5298 -63.5298 -63.5020 -63.5020 -42.1960 -42.1960 -42.1951 -42.1951 -40.4879 -40.4879 -40.4870 -40.4870 -40.4385 -40.4385 -40.4371 -40.4371 -33.3232 -33.3232 -33.2588 -33.2588 -32.1743 -32.1743 -32.0710 -32.0710 -32.0451 -32.0451 -32.0319 -32.0319 5.4105 5.4105 5.9947 5.9947 9.2393 9.2393 11.1299 11.1299 11.2754 11.2754 11.4415 11.4415 11.7005 11.7005 12.7324 12.7324 12.7330 12.7330 12.8573 12.8573 13.0789 13.0789 13.5827 13.5827 13.6907 13.6907 13.7252 13.7252 13.8096 13.8096 14.0506 14.0506 14.2618 14.2618 14.3353 14.3353 14.5695 14.5695 14.8879 14.8879 15.1081 15.1081 15.2382 15.2382 15.2874 15.2874 15.9591 15.9591 15.9838 15.9838 16.8129 16.8129 17.7027 17.7027 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 0.7068 0.7068 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 = 0.1429 0.5774 0.1555 ( 6272 PWs) bands (ev): -76.5003 -76.5003 -76.5000 -76.5000 -63.5262 -63.5262 -63.5061 -63.5061 -42.1960 -42.1960 -42.1952 -42.1952 -40.4878 -40.4878 -40.4870 -40.4870 -40.4384 -40.4384 -40.4372 -40.4372 -33.3160 -33.3160 -33.2639 -33.2639 -32.1620 -32.1620 -32.0685 -32.0685 -32.0476 -32.0476 -32.0466 -32.0466 5.5373 5.5373 6.0503 6.0503 9.1574 9.1574 10.3986 10.3986 10.9311 10.9311 11.8416 11.8416 11.9097 11.9097 12.3727 12.3727 12.7930 12.7930 12.9692 12.9692 13.3356 13.3356 13.5432 13.5432 13.5895 13.5895 13.7768 13.7768 13.8080 13.8080 13.9212 13.9212 14.1875 14.1875 14.6215 14.6215 14.7446 14.7446 14.8910 14.8910 15.1451 15.1451 15.2186 15.2186 15.2646 15.2646 15.7897 15.7897 16.0427 16.0427 17.4143 17.4143 17.4349 17.4349 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 0.1378 0.1378 0.0007 0.0007 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 0.3111 ( 6262 PWs) bands (ev): -76.5002 -76.5002 -76.4998 -76.4998 -63.5198 -63.5198 -63.5112 -63.5112 -42.1958 -42.1958 -42.1953 -42.1953 -40.4876 -40.4876 -40.4872 -40.4872 -40.4380 -40.4380 -40.4375 -40.4375 -33.2983 -33.2983 -33.2784 -33.2784 -32.1283 -32.1283 -32.0842 -32.0842 -32.0621 -32.0621 -32.0540 -32.0540 5.8405 5.8405 6.0700 6.0700 9.0628 9.0628 9.4812 9.4812 11.1025 11.1025 11.6250 11.6250 12.0480 12.0480 12.1163 12.1163 12.9629 12.9629 13.0492 13.0492 13.3169 13.3169 13.3775 13.3775 13.6564 13.6564 13.7522 13.7522 13.8775 13.8775 13.8935 13.8935 14.4906 14.4906 14.7237 14.7237 14.7910 14.7910 14.9058 14.9058 15.1283 15.1283 15.1665 15.1665 15.3231 15.3231 15.4867 15.4867 16.3769 16.3769 16.8624 16.8624 18.7913 18.7913 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 0.3538 0.3538 0.0320 0.0320 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 ( 6277 PWs) bands (ev): -76.5004 -76.5004 -76.5000 -76.5000 -63.5300 -63.5300 -63.5030 -63.5030 -42.1959 -42.1959 -42.1954 -42.1954 -40.4877 -40.4877 -40.4872 -40.4872 -40.4383 -40.4383 -40.4374 -40.4374 -33.3232 -33.3232 -33.2588 -33.2588 -32.1743 -32.1743 -32.0711 -32.0711 -32.0452 -32.0452 -32.0319 -32.0319 5.4627 5.4627 6.0913 6.0913 9.4359 9.4359 10.5017 10.5017 10.9631 10.9631 11.4985 11.4985 11.9464 11.9464 12.4752 12.4752 12.9573 12.9573 13.0829 13.0829 13.2959 13.2959 13.3361 13.3361 13.7491 13.7491 13.9023 13.9023 13.9717 13.9717 13.9965 13.9965 14.1798 14.1798 14.3168 14.3168 14.3694 14.3694 14.7999 14.7999 14.9770 14.9770 15.2882 15.2882 15.3633 15.3633 15.9581 15.9581 16.3781 16.3781 17.1288 17.1288 17.1729 17.1729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1555 ( 6262 PWs) bands (ev): -76.5001 -76.5001 -76.4999 -76.4999 -63.5260 -63.5260 -63.5048 -63.5048 -42.1958 -42.1958 -42.1953 -42.1953 -40.4876 -40.4876 -40.4872 -40.4872 -40.4382 -40.4382 -40.4375 -40.4375 -33.3160 -33.3160 -33.2639 -33.2639 -32.1619 -32.1619 -32.0686 -32.0686 -32.0476 -32.0476 -32.0467 -32.0467 5.5901 5.5901 6.1328 6.1328 9.5778 9.5778 10.0055 10.0055 10.5893 10.5893 11.6672 11.6672 12.0255 12.0255 12.1263 12.1263 12.9855 12.9855 13.1493 13.1493 13.3261 13.3261 13.3718 13.3718 13.7537 13.7537 13.7902 13.7902 13.8982 13.8982 13.9706 13.9706 14.2154 14.2154 14.5103 14.5103 14.5963 14.5963 14.9462 14.9462 14.9820 14.9820 15.2608 15.2608 15.3594 15.3594 15.8198 15.8198 16.2495 16.2495 16.5827 16.5827 17.7911 17.7911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3111 ( 6274 PWs) bands (ev): -76.5003 -76.5003 -76.5001 -76.5001 -63.5192 -63.5192 -63.5133 -63.5133 -42.1957 -42.1957 -42.1955 -42.1955 -40.4876 -40.4876 -40.4873 -40.4873 -40.4379 -40.4379 -40.4377 -40.4377 -33.2983 -33.2983 -33.2784 -33.2784 -32.1284 -32.1284 -32.0842 -32.0842 -32.0621 -32.0621 -32.0542 -32.0542 5.8934 5.8934 6.1282 6.1282 9.5027 9.5027 9.5890 9.5890 10.4650 10.4650 11.1339 11.1339 12.0727 12.0727 12.0951 12.0951 13.0491 13.0491 13.1332 13.1332 13.2940 13.2940 13.3578 13.3578 13.6857 13.6857 13.7342 13.7342 13.8911 13.8911 13.9654 13.9654 14.5183 14.5183 14.7330 14.7330 14.7527 14.7527 14.9331 14.9331 15.1058 15.1058 15.1674 15.1674 15.3441 15.3441 15.5107 15.5107 16.2031 16.2031 16.3127 16.3127 19.3720 19.3720 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 0.7416 0.7416 0.0301 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.1201 ev ! total energy = -995.30699946 Ry Harris-Foulkes estimate = -995.30699946 Ry estimated scf accuracy < 4.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -559.45732602 Ry hartree contribution = 315.69091734 Ry xc contribution = -116.85722821 Ry ewald contribution = -634.68246314 Ry smearing contrib. (-TS) = -0.00089943 Ry convergence has been achieved in 13 iterations Writing output data file MnCoGe.save init_run : 1.61s CPU 1.74s WALL ( 1 calls) electrons : 59.47s CPU 63.04s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 1.52s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 51.55s CPU 54.77s WALL ( 13 calls) sum_band : 7.34s CPU 7.48s WALL ( 13 calls) v_of_rho : 0.05s 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 : 0.54s CPU 0.54s WALL ( 14 calls) mix_rho : 0.02s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.20s WALL ( 648 calls) cegterg : 49.29s CPU 51.17s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.11s WALL ( 312 calls) addusdens : 0.04s CPU 0.04s WALL ( 13 calls) Called by *egterg: h_psi : 33.20s CPU 33.75s WALL ( 1044 calls) s_psi : 1.04s CPU 1.15s WALL ( 1044 calls) g_psi : 0.10s CPU 0.08s WALL ( 708 calls) cdiaghg : 10.38s CPU 10.36s WALL ( 1020 calls) cegterg:over : 2.10s CPU 2.19s WALL ( 708 calls) cegterg:upda : 1.33s CPU 1.48s WALL ( 708 calls) cegterg:last : 0.67s CPU 0.71s WALL ( 312 calls) cdiaghg:chol : 0.66s CPU 0.61s WALL ( 1020 calls) cdiaghg:inve : 0.36s CPU 0.39s WALL ( 1020 calls) cdiaghg:para : 0.83s CPU 0.75s WALL ( 2040 calls) Called by h_psi: h_psi:vloc : 28.24s CPU 28.78s WALL ( 1044 calls) h_psi:vnl : 4.85s CPU 4.85s WALL ( 1044 calls) add_vuspsi : 2.60s CPU 2.58s WALL ( 1044 calls) General routines calbec : 3.10s CPU 3.18s WALL ( 1356 calls) fft : 0.05s CPU 0.06s WALL ( 262 calls) fftw : 32.32s CPU 33.03s WALL ( 314048 calls) Parallel routines fft_scatter : 10.65s CPU 10.85s WALL ( 314310 calls) PWSCF : 1m 3.78s CPU 1m 9.58s WALL This run was terminated on: 17:15:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=