Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52: 9 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 38 38 10 1438 1438 212 Max 39 39 11 1445 1445 219 Sum 1369 1369 379 51801 51801 7717 bravais-lattice index = 14 lattice parameter (alat) = 7.8820 a.u. unit-cell volume = 536.6324 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 7.882047 celldm(2)= 1.000000 celldm(3)= 1.265404 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 1.265404 ) 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 0.790261 ) 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6327020 ) 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 ) ( 0.6327020 ) 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 ) ( 0.6327020 ) 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 ) ( 0.6327020 ) 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 ) ( 0.6327020 ) 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 ) ( 0.6327020 ) 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 ) ( 0.6327020 ) 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 ) ( 0.6327020 ) 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 ) ( 0.6327020 ) 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 ) ( 0.6327020 ) 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 ) ( 0.6327020 ) 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 ) ( 0.6327020 ) 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 0.1580523), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3161046), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1580523), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3161046), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1580523), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3161046), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1580523), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3161046), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1580523), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3161046), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1580523), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3161046), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1580523), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3161046), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1580523), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3161046), 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: 51801 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 358, 82) NL pseudopotentials 0.45 Mb ( 179, 164) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1440) G-vector shells 0.01 Mb ( 689) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 358, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.41 Mb ( 164, 2, 82) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 67.99651, renormalised to 68.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 30.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 7.9 secs total energy = -841.39593632 Ry Harris-Foulkes estimate = -843.30682606 Ry estimated scf accuracy < 2.34924007 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 4.0 total cpu time spent up to now is 14.6 secs total energy = -839.68576230 Ry Harris-Foulkes estimate = -849.95243896 Ry estimated scf accuracy < 54.96047002 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 4.2 total cpu time spent up to now is 21.5 secs total energy = -841.63505744 Ry Harris-Foulkes estimate = -843.86227819 Ry estimated scf accuracy < 15.42424930 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 3.1 total cpu time spent up to now is 26.5 secs total energy = -842.57027173 Ry Harris-Foulkes estimate = -843.01281282 Ry estimated scf accuracy < 5.87858040 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 1.0 total cpu time spent up to now is 30.2 secs total energy = -842.82011548 Ry Harris-Foulkes estimate = -842.90113194 Ry estimated scf accuracy < 1.22279168 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 1.0 total cpu time spent up to now is 33.9 secs total energy = -842.85080612 Ry Harris-Foulkes estimate = -842.85468269 Ry estimated scf accuracy < 0.03833559 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 3.9 total cpu time spent up to now is 39.8 secs total energy = -842.85730101 Ry Harris-Foulkes estimate = -842.85847970 Ry estimated scf accuracy < 0.00349776 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-06, avg # of iterations = 3.0 total cpu time spent up to now is 44.9 secs total energy = -842.85719665 Ry Harris-Foulkes estimate = -842.85855496 Ry estimated scf accuracy < 0.03030778 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-06, avg # of iterations = 1.1 total cpu time spent up to now is 48.6 secs total energy = -842.85783340 Ry Harris-Foulkes estimate = -842.85785084 Ry estimated scf accuracy < 0.00009299 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 4.5 total cpu time spent up to now is 54.6 secs total energy = -842.85785713 Ry Harris-Foulkes estimate = -842.85787564 Ry estimated scf accuracy < 0.00042798 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 1.4 total cpu time spent up to now is 58.5 secs total energy = -842.85786260 Ry Harris-Foulkes estimate = -842.85786432 Ry estimated scf accuracy < 0.00003805 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 62.2 secs total energy = -842.85786371 Ry Harris-Foulkes estimate = -842.85786376 Ry estimated scf accuracy < 0.00000022 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 4.6 total cpu time spent up to now is 68.9 secs total energy = -842.85786385 Ry Harris-Foulkes estimate = -842.85786420 Ry estimated scf accuracy < 0.00000661 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 3.2 total cpu time spent up to now is 74.5 secs total energy = -842.85786400 Ry Harris-Foulkes estimate = -842.85786402 Ry estimated scf accuracy < 0.00000016 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 78.6 secs total energy = -842.85786401 Ry Harris-Foulkes estimate = -842.85786401 Ry estimated scf accuracy < 0.00000014 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 82.3 secs total energy = -842.85786401 Ry Harris-Foulkes estimate = -842.85786401 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-11, avg # of iterations = 1.2 total cpu time spent up to now is 86.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6437 PWs) bands (ev): -63.8158 -63.8158 -63.7889 -63.7889 -63.4455 -63.4455 -63.4433 -63.4433 -33.6011 -33.6011 -33.5607 -33.5607 -33.2519 -33.2519 -33.2338 -33.2338 -32.4199 -32.4199 -32.4154 -32.4154 -32.3749 -32.3749 -32.2760 -32.2760 -32.0610 -32.0610 -32.0422 -32.0422 -32.0390 -32.0390 -32.0214 -32.0214 3.2219 3.2219 6.4582 6.4582 9.6119 9.6119 10.6972 10.6972 10.7449 10.7449 12.1131 12.1131 12.1494 12.1494 12.2413 12.2413 12.4623 12.4623 12.4746 12.4746 12.8045 12.8045 12.8080 12.8080 14.6113 14.6113 14.6593 14.6593 14.7466 14.7466 15.0002 15.0002 15.0230 15.0230 15.2248 15.2248 15.2634 15.2634 15.4840 15.4840 16.0124 16.0124 16.0288 16.0288 16.6192 16.6192 17.6805 17.6805 19.0361 19.0361 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 0.0051 0.0051 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 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 0.1581 ( 6460 PWs) bands (ev): -63.8166 -63.8166 -63.7913 -63.7913 -63.4474 -63.4474 -63.4453 -63.4453 -33.5962 -33.5962 -33.5637 -33.5637 -33.2504 -33.2504 -33.2356 -33.2356 -32.4117 -32.4117 -32.4069 -32.4069 -32.3790 -32.3790 -32.2905 -32.2905 -32.0593 -32.0593 -32.0416 -32.0416 -32.0401 -32.0401 -32.0232 -32.0232 3.4300 3.4300 5.9329 5.9329 10.0750 10.0750 10.7620 10.7620 10.8085 10.8085 11.7434 11.7434 11.7768 11.7768 12.2833 12.2833 12.7371 12.7371 12.7453 12.7453 12.8326 12.8326 12.8344 12.8344 14.4043 14.4043 14.7173 14.7173 14.7569 14.7569 15.0038 15.0038 15.0204 15.0204 15.2339 15.2339 15.2610 15.2610 15.3609 15.3609 15.8929 15.8929 15.8973 15.8973 16.8015 16.8015 17.2270 17.2270 17.9298 17.9298 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 0.0039 0.0039 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 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 0.3161 ( 6556 PWs) bands (ev): -63.8170 -63.8170 -63.8056 -63.8056 -63.4543 -63.4543 -63.4532 -63.4532 -33.5846 -33.5846 -33.5723 -33.5723 -33.2462 -33.2462 -33.2405 -33.2405 -32.4021 -32.4021 -32.3895 -32.3895 -32.3723 -32.3723 -32.3278 -32.3278 -32.0546 -32.0546 -32.0480 -32.0480 -32.0348 -32.0348 -32.0284 -32.0284 4.0295 4.0295 4.9362 4.9362 10.9386 10.9386 10.9954 10.9954 11.0285 11.0285 11.2894 11.2894 11.3306 11.3306 11.9619 11.9619 12.8812 12.8812 12.8852 12.8852 12.8876 12.8876 12.8957 12.8957 14.1331 14.1331 14.7015 14.7015 14.9793 14.9793 14.9878 14.9878 15.0224 15.0224 15.0329 15.0329 15.2660 15.2660 15.2814 15.2814 15.5447 15.5447 15.5686 15.5686 16.9742 16.9742 16.9749 16.9749 19.0853 19.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0234 0.0234 0.0126 0.0126 0.0010 0.0010 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 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 6479 PWs) bands (ev): -63.8157 -63.8157 -63.7943 -63.7943 -63.4496 -63.4496 -63.4464 -63.4464 -33.6017 -33.6017 -33.5594 -33.5594 -33.2531 -33.2531 -33.2361 -33.2361 -32.4205 -32.4205 -32.4132 -32.4132 -32.3761 -32.3761 -32.2756 -32.2756 -32.0587 -32.0587 -32.0436 -32.0436 -32.0378 -32.0378 -32.0242 -32.0242 3.4407 3.4407 6.4401 6.4401 9.7818 9.7818 10.7207 10.7207 10.8553 10.8553 11.3837 11.3837 12.2003 12.2003 12.3848 12.3848 12.5513 12.5513 12.5655 12.5655 12.7461 12.7461 12.8239 12.8239 14.4890 14.4890 14.5404 14.5404 14.6503 14.6503 14.9492 14.9492 15.0036 15.0036 15.0532 15.0532 15.0924 15.0924 15.5399 15.5399 15.9003 15.9003 15.9926 15.9926 16.5055 16.5055 17.1006 17.1006 17.4802 17.4802 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 0.1790 0.1790 0.0040 0.0040 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 0.0000 0.0000 k = 0.0000 0.1650 0.1581 ( 6479 PWs) bands (ev): -63.8150 -63.8150 -63.7953 -63.7953 -63.4503 -63.4503 -63.4460 -63.4460 -33.5966 -33.5966 -33.5625 -33.5625 -33.2516 -33.2516 -33.2379 -33.2379 -32.4104 -32.4104 -32.4070 -32.4070 -32.3796 -32.3796 -32.2900 -32.2900 -32.0576 -32.0576 -32.0446 -32.0446 -32.0373 -32.0373 -32.0252 -32.0252 3.6443 3.6443 6.0038 6.0038 9.9044 9.9044 10.9080 10.9080 11.0176 11.0176 11.2743 11.2743 11.8510 11.8510 12.1690 12.1690 12.6995 12.6995 12.7974 12.7974 12.8675 12.8675 12.9724 12.9724 14.3246 14.3246 14.5641 14.5641 14.5999 14.5999 15.0033 15.0033 15.0223 15.0223 15.0376 15.0376 15.0814 15.0814 15.4676 15.4676 15.7375 15.7375 15.8573 15.8573 16.7791 16.7791 17.1093 17.1093 17.3579 17.3579 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 0.0041 0.0041 0.0010 0.0010 0.0003 0.0003 0.0000 0.0000 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 0.3161 ( 6500 PWs) bands (ev): -63.8114 -63.8114 -63.8023 -63.8023 -63.4507 -63.4507 -63.4492 -63.4492 -33.5845 -33.5845 -33.5715 -33.5715 -33.2476 -33.2476 -33.2423 -33.2423 -32.4010 -32.4010 -32.3899 -32.3899 -32.3718 -32.3718 -32.3274 -32.3274 -32.0544 -32.0544 -32.0493 -32.0493 -32.0334 -32.0334 -32.0285 -32.0285 4.2282 4.2282 5.0959 5.0959 10.3080 10.3080 10.8501 10.8501 11.0990 11.0990 11.4177 11.4177 11.5276 11.5276 11.9636 11.9636 12.8971 12.8971 12.9282 12.9282 12.9752 12.9752 13.0403 13.0403 14.2161 14.2161 14.5890 14.5890 14.7900 14.7900 14.8653 14.8653 14.9436 14.9436 14.9550 14.9550 15.2120 15.2120 15.2347 15.2347 15.4037 15.4037 15.5520 15.5520 16.9891 16.9891 17.0163 17.0163 17.9137 17.9137 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 0.9905 0.9905 0.2474 0.2474 0.1244 0.1244 0.0000 0.0000 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 ( 6478 PWs) bands (ev): -63.8157 -63.8157 -63.7942 -63.7942 -63.4490 -63.4490 -63.4486 -63.4486 -33.6028 -33.6028 -33.5564 -33.5564 -33.2553 -33.2553 -33.2418 -33.2418 -32.4222 -32.4222 -32.4081 -32.4081 -32.3778 -32.3778 -32.2740 -32.2740 -32.0537 -32.0537 -32.0474 -32.0474 -32.0362 -32.0362 -32.0282 -32.0282 4.0556 4.0556 6.3194 6.3194 10.0321 10.0321 10.2636 10.2636 11.0766 11.0766 11.2461 11.2461 12.1497 12.1497 12.3208 12.3208 12.4398 12.4398 12.8216 12.8216 12.8764 12.8764 13.1031 13.1031 14.2095 14.2095 14.3333 14.3333 14.3693 14.3693 14.6398 14.6398 14.8403 14.8403 14.9140 14.9140 14.9460 14.9460 15.3854 15.3854 15.6672 15.6672 15.7449 15.7449 15.9715 15.9715 16.1165 16.1165 16.2831 16.2831 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 0.9985 0.9985 0.7432 0.7432 0.2168 0.2168 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 0.1581 ( 6476 PWs) bands (ev): -63.8145 -63.8145 -63.7951 -63.7951 -63.4496 -63.4496 -63.4478 -63.4478 -33.5974 -33.5974 -33.5599 -33.5599 -33.2541 -33.2541 -33.2431 -33.2431 -32.4108 -32.4108 -32.4038 -32.4038 -32.3805 -32.3805 -32.2889 -32.2889 -32.0538 -32.0538 -32.0486 -32.0486 -32.0350 -32.0350 -32.0282 -32.0282 4.2440 4.2440 6.1079 6.1079 9.5917 9.5917 10.3563 10.3563 11.2861 11.2861 11.4794 11.4794 11.9085 11.9085 12.0540 12.0540 12.5793 12.5793 12.8633 12.8633 13.0746 13.0746 13.3295 13.3295 14.0276 14.0276 14.2700 14.2700 14.3142 14.3142 14.6617 14.6617 14.8142 14.8142 14.9050 14.9050 15.0053 15.0053 15.2758 15.2758 15.4615 15.4615 15.6484 15.6484 15.9931 15.9931 16.4385 16.4385 16.5404 16.5404 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 0.9998 0.9998 0.8487 0.8487 0.0035 0.0035 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 0.3161 ( 6489 PWs) bands (ev): -63.8086 -63.8086 -63.8030 -63.8030 -63.4500 -63.4500 -63.4495 -63.4495 -33.5842 -33.5842 -33.5699 -33.5699 -33.2508 -33.2508 -33.2466 -33.2466 -32.3990 -32.3990 -32.3899 -32.3899 -32.3716 -32.3716 -32.3270 -32.3270 -32.0532 -32.0532 -32.0512 -32.0512 -32.0321 -32.0321 -32.0294 -32.0294 4.7715 4.7715 5.4959 5.4959 9.5630 9.5630 10.0022 10.0022 11.4260 11.4260 11.6826 11.6826 11.7313 11.7313 11.9097 11.9097 12.8609 12.8609 12.9984 12.9984 13.1367 13.1367 13.2931 13.2931 14.0429 14.0429 14.2400 14.2400 14.4501 14.4501 14.6461 14.6461 14.6843 14.6843 14.8364 14.8364 14.9791 14.9791 15.1517 15.1517 15.2023 15.2023 15.2954 15.2954 16.2733 16.2733 16.4667 16.4667 17.2084 17.2084 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 0.9989 0.9989 0.0237 0.0237 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 ( 6492 PWs) bands (ev): -63.8186 -63.8186 -63.7932 -63.7932 -63.4516 -63.4516 -63.4488 -63.4488 -33.6037 -33.6037 -33.5539 -33.5539 -33.2563 -33.2563 -33.2473 -33.2473 -32.4236 -32.4236 -32.4046 -32.4046 -32.3784 -32.3784 -32.2725 -32.2725 -32.0541 -32.0541 -32.0463 -32.0463 -32.0396 -32.0396 -32.0269 -32.0269 4.8837 4.8837 5.9376 5.9376 9.1441 9.1441 10.9271 10.9271 11.4861 11.4861 11.7140 11.7140 11.7824 11.7824 12.1639 12.1639 12.2283 12.2283 12.9757 12.9757 13.1828 13.1828 13.3815 13.3815 13.8435 13.8435 13.9847 13.9847 14.1395 14.1395 14.3027 14.3027 14.6941 14.6941 14.8293 14.8293 14.9299 14.9299 15.0005 15.0005 15.1633 15.1633 15.2159 15.2159 15.5727 15.5727 15.9928 15.9928 16.0999 16.0999 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 0.9993 0.9993 0.4739 0.4739 0.0050 0.0050 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 0.1581 ( 6485 PWs) bands (ev): -63.8150 -63.8150 -63.7958 -63.7958 -63.4508 -63.4508 -63.4489 -63.4489 -33.5980 -33.5980 -33.5577 -33.5577 -33.2554 -33.2554 -33.2481 -33.2481 -32.4121 -32.4121 -32.4007 -32.4007 -32.3809 -32.3809 -32.2879 -32.2879 -32.0537 -32.0537 -32.0479 -32.0479 -32.0373 -32.0373 -32.0277 -32.0277 5.0370 5.0370 5.9494 5.9494 9.0118 9.0118 10.2074 10.2074 11.4045 11.4045 11.7811 11.7811 12.0300 12.0300 12.1229 12.1229 12.4530 12.4530 12.9074 12.9074 13.4231 13.4231 13.5116 13.5116 13.6821 13.6821 13.8646 13.8646 14.1339 14.1339 14.2955 14.2955 14.6353 14.6353 14.7910 14.7910 14.9228 14.9228 15.0864 15.0864 15.1200 15.1200 15.1798 15.1798 15.7003 15.7003 15.9661 15.9661 16.2401 16.2401 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 0.6038 0.6038 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 0.3161 ( 6464 PWs) bands (ev): -63.8078 -63.8078 -63.7999 -63.7999 -63.4486 -63.4486 -63.4478 -63.4478 -33.5840 -33.5840 -33.5686 -33.5686 -33.2531 -33.2531 -33.2503 -33.2503 -32.3976 -32.3976 -32.3890 -32.3890 -32.3718 -32.3718 -32.3269 -32.3269 -32.0524 -32.0524 -32.0504 -32.0504 -32.0334 -32.0334 -32.0300 -32.0300 5.4295 5.4295 5.8233 5.8233 8.9130 8.9130 9.3619 9.3619 11.5214 11.5214 11.8158 11.8158 11.9313 11.9313 11.9817 11.9817 12.8280 12.8280 13.0510 13.0510 13.3173 13.3173 13.3426 13.3426 13.7900 13.7900 13.9632 13.9632 14.1262 14.1262 14.4359 14.4359 14.6547 14.6547 14.6994 14.6994 14.8773 14.8773 14.9163 14.9163 15.1426 15.1426 15.1979 15.1979 15.7053 15.7053 15.8199 15.8199 16.9241 16.9241 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 0.9773 0.9773 0.7107 0.7107 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 ( 6471 PWs) bands (ev): -63.8157 -63.8157 -63.7930 -63.7930 -63.4496 -63.4496 -63.4467 -63.4467 -33.6025 -33.6025 -33.5572 -33.5572 -33.2547 -33.2547 -33.2401 -33.2401 -32.4214 -32.4214 -32.4097 -32.4097 -32.3774 -32.3774 -32.2745 -32.2745 -32.0548 -32.0548 -32.0466 -32.0466 -32.0353 -32.0353 -32.0282 -32.0282 3.8583 3.8583 6.3761 6.3761 10.1093 10.1093 10.6287 10.6287 10.6933 10.6933 11.0943 11.0943 12.1603 12.1603 12.2539 12.2539 12.7053 12.7053 12.7258 12.7258 12.7731 12.7731 13.0160 13.0160 14.3176 14.3176 14.3787 14.3787 14.4141 14.4141 14.8493 14.8493 14.9081 14.9081 14.9385 14.9385 14.9660 14.9660 15.4632 15.4632 15.7288 15.7288 15.9831 15.9831 16.1572 16.1572 16.2157 16.2157 16.4016 16.4016 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 0.9970 0.9970 0.8175 0.8175 0.3242 0.3242 0.0596 0.0596 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 0.1581 ( 6466 PWs) bands (ev): -63.8128 -63.8128 -63.7953 -63.7953 -63.4494 -63.4494 -63.4461 -63.4461 -33.5972 -33.5972 -33.5606 -33.5606 -33.2534 -33.2534 -33.2416 -33.2416 -32.4101 -32.4101 -32.4052 -32.4052 -32.3804 -32.3804 -32.2892 -32.2892 -32.0547 -32.0547 -32.0477 -32.0477 -32.0347 -32.0347 -32.0281 -32.0281 4.0522 4.0522 6.0953 6.0953 9.7503 9.7503 10.6039 10.6039 11.1006 11.1006 11.2947 11.2947 11.9242 11.9242 12.0143 12.0143 12.6790 12.6790 12.8584 12.8584 12.9699 12.9699 13.2490 13.2490 14.0783 14.0783 14.3100 14.3100 14.5036 14.5036 14.7775 14.7775 14.8717 14.8717 14.9450 14.9450 15.0585 15.0585 15.4367 15.4367 15.4572 15.4572 15.7359 15.7359 16.3957 16.3957 16.4845 16.4845 16.7378 16.7378 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 0.9848 0.9848 0.2285 0.2285 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 0.2474 0.3161 ( 6485 PWs) bands (ev): -63.8096 -63.8096 -63.8017 -63.8017 -63.4504 -63.4504 -63.4482 -63.4482 -33.5843 -33.5843 -33.5704 -33.5704 -33.2499 -33.2499 -33.2454 -33.2454 -32.3995 -32.3995 -32.3898 -32.3898 -32.3716 -32.3716 -32.3271 -32.3271 -32.0536 -32.0536 -32.0508 -32.0508 -32.0323 -32.0323 -32.0292 -32.0292 4.6004 4.6004 5.3782 5.3782 9.8152 9.8152 10.2733 10.2733 11.2339 11.2339 11.5221 11.5221 11.7917 11.7917 11.8837 11.8837 12.8933 12.8933 12.9807 12.9807 13.0738 13.0738 13.2343 13.2343 14.0957 14.0957 14.3144 14.3144 14.6278 14.6278 14.7396 14.7396 14.7590 14.7590 14.8136 14.8136 15.1335 15.1335 15.1524 15.1524 15.1588 15.1588 15.3975 15.3975 16.7777 16.7777 16.8183 16.8183 16.9568 16.9568 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 0.9998 0.9998 0.0000 0.0000 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 ( 6477 PWs) bands (ev): -63.8167 -63.8167 -63.7929 -63.7929 -63.4499 -63.4499 -63.4483 -63.4483 -33.6035 -33.6035 -33.5544 -33.5544 -33.2560 -33.2560 -33.2460 -33.2460 -32.4225 -32.4225 -32.4059 -32.4059 -32.3784 -32.3784 -32.2731 -32.2731 -32.0527 -32.0527 -32.0480 -32.0480 -32.0359 -32.0359 -32.0297 -32.0297 4.5946 4.5946 6.1497 6.1497 9.6101 9.6101 10.7010 10.7010 10.7767 10.7767 11.3007 11.3007 11.9814 11.9814 12.4495 12.4495 12.7087 12.7087 12.8773 12.8773 13.0061 13.0061 13.2659 13.2659 13.9635 13.9635 14.0523 14.0523 14.1465 14.1465 14.5580 14.5580 14.7861 14.7861 14.8556 14.8556 14.9274 14.9274 15.0993 15.0993 15.2497 15.2497 15.3944 15.3944 15.5097 15.5097 16.0422 16.0422 16.3118 16.3118 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 0.9953 0.9953 0.5201 0.5201 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 0.1581 ( 6483 PWs) bands (ev): -63.8145 -63.8145 -63.7960 -63.7960 -63.4506 -63.4506 -63.4486 -63.4486 -33.5978 -33.5978 -33.5582 -33.5582 -33.2551 -33.2551 -33.2470 -33.2470 -32.4107 -32.4107 -32.4023 -32.4023 -32.3809 -32.3809 -32.2883 -32.2883 -32.0530 -32.0530 -32.0487 -32.0487 -32.0348 -32.0348 -32.0298 -32.0298 4.7639 4.7639 6.0835 6.0835 9.4586 9.4586 10.0543 10.0543 11.1287 11.1287 11.5029 11.5029 11.8449 11.8449 12.1790 12.1790 12.8037 12.8037 12.9310 12.9310 13.2010 13.2010 13.4695 13.4695 13.7922 13.7922 13.8934 13.8934 14.2634 14.2634 14.4935 14.4935 14.6401 14.6401 14.9230 14.9230 14.9582 14.9582 15.1065 15.1065 15.1830 15.1830 15.3113 15.3113 15.7496 15.7496 16.0767 16.0767 16.3818 16.3818 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 0.5988 0.5988 0.1011 0.1011 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 0.3161 ( 6485 PWs) bands (ev): -63.8085 -63.8085 -63.8023 -63.8023 -63.4503 -63.4503 -63.4492 -63.4492 -33.5841 -33.5841 -33.5689 -33.5689 -33.2527 -33.2527 -33.2495 -33.2495 -32.3979 -32.3979 -32.3888 -32.3888 -32.3721 -32.3721 -32.3270 -32.3270 -32.0532 -32.0532 -32.0498 -32.0498 -32.0328 -32.0328 -32.0304 -32.0304 5.2190 5.2190 5.7624 5.7624 9.2903 9.2903 9.6250 9.6250 11.1361 11.1361 11.5252 11.5252 11.8614 11.8614 11.9609 11.9609 12.9737 12.9737 13.0557 13.0557 13.2626 13.2626 13.3734 13.3734 13.8001 13.8001 13.9052 13.9052 14.4239 14.4239 14.5173 14.5173 14.5967 14.5967 14.7824 14.7824 14.9377 14.9377 14.9870 14.9870 15.1096 15.1096 15.1486 15.1486 15.9741 15.9741 16.1794 16.1794 16.6072 16.6072 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 0.3366 0.3366 0.0134 0.0134 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 ( 6506 PWs) bands (ev): -63.8175 -63.8175 -63.7963 -63.7963 -63.4537 -63.4537 -63.4490 -63.4490 -33.6040 -33.6040 -33.5532 -33.5532 -33.2559 -33.2559 -33.2495 -33.2495 -32.4231 -32.4231 -32.4045 -32.4045 -32.3786 -32.3786 -32.2724 -32.2724 -32.0545 -32.0545 -32.0455 -32.0455 -32.0387 -32.0387 -32.0284 -32.0284 5.2229 5.2229 5.7832 5.7832 9.1077 9.1077 11.0350 11.0350 11.2137 11.2137 11.2953 11.2953 11.5684 11.5684 12.6357 12.6357 12.6569 12.6569 12.9116 12.9116 13.1062 13.1062 13.4734 13.4734 13.7963 13.7963 14.0011 14.0011 14.0882 14.0882 14.1784 14.1784 14.6714 14.6714 14.8175 14.8175 14.8398 14.8398 14.9741 14.9741 15.0478 15.0478 15.0724 15.0724 15.3230 15.3230 16.0491 16.0491 16.2550 16.2550 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 0.9997 0.9997 0.9985 0.9985 0.0339 0.0339 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1581 ( 6483 PWs) bands (ev): -63.8138 -63.8138 -63.7966 -63.7966 -63.4505 -63.4505 -63.4490 -63.4490 -33.5981 -33.5981 -33.5571 -33.5571 -33.2553 -33.2553 -33.2500 -33.2500 -32.4110 -32.4110 -32.4011 -32.4011 -32.3809 -32.3809 -32.2878 -32.2878 -32.0541 -32.0541 -32.0465 -32.0465 -32.0370 -32.0370 -32.0291 -32.0291 5.3529 5.3529 5.8437 5.8437 9.0540 9.0540 10.2950 10.2950 10.7948 10.7948 11.7239 11.7239 11.7956 11.7956 12.3053 12.3053 12.7524 12.7524 13.0086 13.0086 13.4060 13.4060 13.5193 13.5193 13.7280 13.7280 13.7670 13.7670 14.1337 14.1337 14.2246 14.2246 14.6783 14.6783 14.8039 14.8039 14.8412 14.8412 14.9839 14.9839 15.0222 15.0222 15.1446 15.1446 15.5672 15.5672 15.8986 15.8986 16.2566 16.2566 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 0.9984 0.9984 0.0167 0.0167 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3161 ( 6487 PWs) bands (ev): -63.8093 -63.8093 -63.8017 -63.8017 -63.4506 -63.4506 -63.4495 -63.4495 -33.5840 -33.5840 -33.5683 -33.5683 -33.2538 -33.2538 -33.2514 -33.2514 -32.3973 -32.3973 -32.3881 -32.3881 -32.3726 -32.3726 -32.3271 -32.3271 -32.0535 -32.0535 -32.0478 -32.0478 -32.0340 -32.0340 -32.0311 -32.0311 5.6587 5.6587 5.8776 5.8776 8.9775 8.9775 9.3832 9.3832 10.9306 10.9306 11.4641 11.4641 11.9419 11.9419 12.0305 12.0305 13.0226 13.0226 13.1100 13.1100 13.3839 13.3839 13.4347 13.4347 13.6902 13.6902 13.7081 13.7081 14.2682 14.2682 14.3014 14.3014 14.6646 14.6646 14.6808 14.6808 14.8749 14.8749 15.0659 15.0659 15.0808 15.0808 15.1403 15.1403 15.6833 15.6833 15.6867 15.6867 16.5663 16.5663 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 0.9809 0.9809 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 ( 6507 PWs) bands (ev): -63.8188 -63.8188 -63.7950 -63.7950 -63.4517 -63.4517 -63.4513 -63.4513 -33.6040 -33.6040 -33.5528 -33.5528 -33.2553 -33.2553 -33.2509 -33.2509 -32.4221 -32.4221 -32.4051 -32.4051 -32.3786 -32.3786 -32.2726 -32.2726 -32.0544 -32.0544 -32.0454 -32.0454 -32.0352 -32.0352 -32.0321 -32.0321 5.2768 5.2768 5.8567 5.8567 9.2735 9.2735 10.4790 10.4790 10.9021 10.9021 11.3602 11.3602 11.8247 11.8247 12.4477 12.4477 12.8887 12.8887 13.0557 13.0557 13.3120 13.3120 13.3612 13.3612 13.8779 13.8779 13.9414 13.9414 14.0494 14.0494 14.3573 14.3573 14.5656 14.5656 14.8066 14.8066 14.8577 14.8577 14.8907 14.8907 14.9449 14.9449 15.0646 15.0646 15.2197 15.2197 16.0350 16.0350 16.6018 16.6018 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 0.9945 0.9945 0.9416 0.9416 0.2305 0.2305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1581 ( 6486 PWs) bands (ev): -63.8151 -63.8151 -63.7957 -63.7957 -63.4507 -63.4507 -63.4493 -63.4493 -33.5982 -33.5982 -33.5568 -33.5568 -33.2549 -33.2549 -33.2512 -33.2512 -32.4094 -32.4094 -32.4024 -32.4024 -32.3810 -32.3810 -32.2880 -32.2880 -32.0543 -32.0543 -32.0455 -32.0455 -32.0347 -32.0347 -32.0322 -32.0322 5.4064 5.4064 5.9077 5.9077 9.4190 9.4190 9.9570 9.9570 10.5034 10.5034 11.5420 11.5420 11.9243 11.9243 12.0287 12.0287 12.9604 12.9604 13.2394 13.2394 13.3584 13.3584 13.3924 13.3924 13.7965 13.7965 13.8676 13.8676 14.0905 14.0905 14.3325 14.3325 14.5545 14.5545 14.8421 14.8421 14.8878 14.8878 14.9589 14.9589 15.0339 15.0339 15.1690 15.1690 15.3562 15.3562 15.9102 15.9102 16.4473 16.4473 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 0.9983 0.9983 0.9521 0.9521 0.0964 0.0964 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3161 ( 6495 PWs) bands (ev): -63.8104 -63.8104 -63.8019 -63.8019 -63.4512 -63.4512 -63.4503 -63.4503 -33.5841 -33.5841 -33.5681 -33.5681 -33.2541 -33.2541 -33.2519 -33.2519 -32.3970 -32.3970 -32.3872 -32.3872 -32.3734 -32.3734 -32.3273 -32.3273 -32.0542 -32.0542 -32.0458 -32.0458 -32.0337 -32.0337 -32.0327 -32.0327 5.7090 5.7090 5.9266 5.9266 9.4249 9.4249 9.4814 9.4814 10.3133 10.3133 10.9665 10.9665 11.9861 11.9861 12.0092 12.0092 13.1226 13.1226 13.2389 13.2389 13.3483 13.3483 13.3761 13.3761 13.7019 13.7019 13.7443 13.7443 14.2097 14.2097 14.3180 14.3180 14.6767 14.6767 14.8523 14.8523 14.8899 14.8899 14.9676 14.9676 15.0566 15.0566 15.2516 15.2516 15.6044 15.6044 15.7551 15.7551 16.3942 16.3942 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 0.9963 0.9963 0.9445 0.9445 0.0533 0.0533 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.9285 ev ! total energy = -842.85786401 Ry Harris-Foulkes estimate = -842.85786401 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -431.22379547 Ry hartree contribution = 246.68534484 Ry xc contribution = -104.25431212 Ry ewald contribution = -554.06399617 Ry smearing contrib. (-TS) = -0.00110510 Ry convergence has been achieved in 17 iterations Writing output data file Mn2Ge.save init_run : 1.60s CPU 1.67s WALL ( 1 calls) electrons : 82.64s CPU 83.85s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 1.52s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 72.55s CPU 73.60s WALL ( 17 calls) sum_band : 9.32s CPU 9.42s WALL ( 17 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 18 calls) v_h : 0.00s CPU 0.00s WALL ( 18 calls) v_xc : 0.05s CPU 0.05s WALL ( 18 calls) newd : 0.69s CPU 0.70s WALL ( 18 calls) mix_rho : 0.05s CPU 0.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 840 calls) cegterg : 67.94s CPU 68.83s WALL ( 408 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.15s WALL ( 408 calls) addusdens : 0.05s CPU 0.06s WALL ( 17 calls) Called by *egterg: h_psi : 44.54s CPU 45.13s WALL ( 1461 calls) s_psi : 1.42s CPU 1.48s WALL ( 1461 calls) g_psi : 0.09s CPU 0.11s WALL ( 1029 calls) cdiaghg : 14.96s CPU 15.06s WALL ( 1437 calls) cegterg:over : 2.94s CPU 2.95s WALL ( 1029 calls) cegterg:upda : 2.34s CPU 2.34s WALL ( 1029 calls) cegterg:last : 0.92s CPU 0.92s WALL ( 408 calls) cdiaghg:chol : 0.90s CPU 0.88s WALL ( 1437 calls) cdiaghg:inve : 0.65s CPU 0.60s WALL ( 1437 calls) cdiaghg:para : 1.13s CPU 1.10s WALL ( 2874 calls) Called by h_psi: h_psi:vloc : 37.94s CPU 38.46s WALL ( 1461 calls) h_psi:vnl : 6.43s CPU 6.48s WALL ( 1461 calls) add_vuspsi : 3.30s CPU 3.37s WALL ( 1461 calls) General routines calbec : 4.24s CPU 4.27s WALL ( 1869 calls) fft : 0.10s CPU 0.09s WALL ( 338 calls) fftw : 42.92s CPU 43.68s WALL ( 401372 calls) Parallel routines fft_scatter : 14.60s CPU 15.08s WALL ( 401710 calls) PWSCF : 1m26.97s CPU 1m29.11s WALL This run was terminated on: 18:53:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=