Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:22:31 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 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 42 42 12 1681 1681 248 Max 44 44 13 1685 1685 252 Sum 1531 1531 433 60557 60557 9007 bravais-lattice index = 14 lattice parameter (alat) = 8.3224 a.u. unit-cell volume = 626.7125 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 8.322353 celldm(2)= 1.000000 celldm(3)= 1.255450 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 1.255450 ) 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 0.796527 ) PseudoPot. # 1 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. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sn 14.00 118.71000 Sn( 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 ) ( 0.6277248 ) 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 ) ( 0.6277248 ) 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 ) ( 0.6277248 ) 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 ) ( 0.6277248 ) 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 ) ( 0.6277248 ) 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 ) ( 0.6277248 ) 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 ) ( 0.6277248 ) 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 ) ( 0.6277248 ) 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 ) ( 0.6277248 ) 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 ) ( 0.6277248 ) 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 ) ( 0.6277248 ) 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 ) ( 0.6277248 ) 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 0.1593055), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3186110), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1593055), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3186110), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1593055), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3186110), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1593055), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3186110), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1593055), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3186110), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1593055), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3186110), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1593055), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3186110), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1593055), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3186110), 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: 60557 G-vectors FFT dimensions: ( 48, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 432, 106) NL pseudopotentials 0.67 Mb ( 216, 204) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1682) G-vector shells 0.01 Mb ( 816) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.79 Mb ( 432, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.66 Mb ( 204, 2, 106) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 87.99573, renormalised to 88.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 40.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 12.0 secs total energy = -1143.11464507 Ry Harris-Foulkes estimate = -1145.38601701 Ry estimated scf accuracy < 2.75631133 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 3.7 total cpu time spent up to now is 21.1 secs total energy = -1142.03055196 Ry Harris-Foulkes estimate = -1155.32423418 Ry estimated scf accuracy < 70.18701991 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 4.2 total cpu time spent up to now is 31.3 secs total energy = -1144.19408469 Ry Harris-Foulkes estimate = -1145.46629657 Ry estimated scf accuracy < 5.84676039 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 2.1 total cpu time spent up to now is 37.6 secs total energy = -1144.36840866 Ry Harris-Foulkes estimate = -1145.26211726 Ry estimated scf accuracy < 10.81654953 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 1.7 total cpu time spent up to now is 43.2 secs total energy = -1144.79253964 Ry Harris-Foulkes estimate = -1145.15743599 Ry estimated scf accuracy < 5.40005219 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 1.0 total cpu time spent up to now is 48.6 secs total energy = -1144.97191499 Ry Harris-Foulkes estimate = -1144.97201412 Ry estimated scf accuracy < 0.15784182 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 2.8 total cpu time spent up to now is 55.0 secs total energy = -1144.96276894 Ry Harris-Foulkes estimate = -1144.98135127 Ry estimated scf accuracy < 0.53362802 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 1.3 total cpu time spent up to now is 60.5 secs total energy = -1144.97179920 Ry Harris-Foulkes estimate = -1144.97228422 Ry estimated scf accuracy < 0.00202399 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 4.0 total cpu time spent up to now is 68.8 secs total energy = -1144.97164205 Ry Harris-Foulkes estimate = -1144.97358303 Ry estimated scf accuracy < 0.07781416 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 1.5 total cpu time spent up to now is 74.4 secs total energy = -1144.97194295 Ry Harris-Foulkes estimate = -1144.97228766 Ry estimated scf accuracy < 0.00844690 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 1.9 total cpu time spent up to now is 80.2 secs total energy = -1144.97207835 Ry Harris-Foulkes estimate = -1144.97209855 Ry estimated scf accuracy < 0.00032459 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 1.3 total cpu time spent up to now is 85.7 secs total energy = -1144.97209272 Ry Harris-Foulkes estimate = -1144.97209796 Ry estimated scf accuracy < 0.00016384 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 1.0 total cpu time spent up to now is 91.1 secs total energy = -1144.97209263 Ry Harris-Foulkes estimate = -1144.97209449 Ry estimated scf accuracy < 0.00003567 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 1.3 total cpu time spent up to now is 96.6 secs total energy = -1144.97209381 Ry Harris-Foulkes estimate = -1144.97209383 Ry estimated scf accuracy < 0.00000066 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-10, avg # of iterations = 4.0 total cpu time spent up to now is 104.3 secs total energy = -1144.97209393 Ry Harris-Foulkes estimate = -1144.97209394 Ry estimated scf accuracy < 0.00000014 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 1.0 total cpu time spent up to now is 109.6 secs total energy = -1144.97209393 Ry Harris-Foulkes estimate = -1144.97209393 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 115.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7535 PWs) bands (ev): -62.6183 -62.6183 -62.6055 -62.6055 -62.2288 -62.2288 -62.2269 -62.2269 -32.3966 -32.3966 -32.3668 -32.3668 -32.0351 -32.0351 -32.0281 -32.0281 -31.2065 -31.2065 -31.1991 -31.1991 -31.1789 -31.1789 -31.1151 -31.1151 -30.8393 -30.8393 -30.8323 -30.8323 -30.8304 -30.8304 -30.8240 -30.8240 -5.6922 -5.6922 -5.6754 -5.6754 -5.6636 -5.6636 -5.6625 -5.6625 -4.6698 -4.6698 -4.6541 -4.6541 -4.6489 -4.6489 -4.6467 -4.6467 -4.6449 -4.6449 -4.5984 -4.5984 5.3554 5.3554 8.8840 8.8840 11.1220 11.1220 12.3947 12.3947 12.5306 12.5306 13.6415 13.6415 13.7514 13.7514 13.7854 13.7854 14.0347 14.0347 14.0397 14.0397 14.2144 14.2144 14.2186 14.2186 15.6663 15.6663 15.7126 15.7126 15.9098 15.9098 16.0653 16.0653 16.0829 16.0829 16.2606 16.2606 16.2980 16.2980 16.4260 16.4260 16.8687 16.8687 16.8820 16.8820 17.4871 17.4871 19.0346 19.0346 19.3540 19.3540 19.6652 19.6652 19.7744 19.7744 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0180 0.0180 0.0050 0.0050 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1593 ( 7590 PWs) bands (ev): -62.6196 -62.6196 -62.6115 -62.6115 -62.2322 -62.2322 -62.2306 -62.2306 -32.3935 -32.3935 -32.3693 -32.3693 -32.0346 -32.0346 -32.0289 -32.0289 -31.1983 -31.1983 -31.1972 -31.1972 -31.1809 -31.1809 -31.1244 -31.1244 -30.8387 -30.8387 -30.8316 -30.8316 -30.8314 -30.8314 -30.8248 -30.8248 -5.6881 -5.6881 -5.6742 -5.6742 -5.6650 -5.6650 -5.6637 -5.6637 -4.6690 -4.6690 -4.6568 -4.6568 -4.6485 -4.6485 -4.6419 -4.6419 -4.6388 -4.6388 -4.6034 -4.6034 5.5592 5.5592 8.1991 8.1991 11.7398 11.7398 12.4576 12.4576 12.5854 12.5854 13.3410 13.3410 13.4479 13.4479 13.8300 13.8300 14.2287 14.2287 14.2296 14.2296 14.2333 14.2333 14.2379 14.2379 15.6362 15.6362 15.7638 15.7638 15.8011 15.8011 16.0551 16.0551 16.0680 16.0680 16.2497 16.2497 16.2709 16.2709 16.2998 16.2998 16.7676 16.7676 16.7698 16.7698 17.8376 17.8376 18.9087 18.9087 19.0568 19.0568 19.7231 19.7231 19.8439 19.8439 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0376 0.0376 0.0148 0.0148 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3186 ( 7584 PWs) bands (ev): -62.6154 -62.6154 -62.6148 -62.6148 -62.2311 -62.2311 -62.2307 -62.2307 -32.3855 -32.3855 -32.3762 -32.3762 -32.0329 -32.0329 -32.0308 -32.0308 -31.1921 -31.1921 -31.1861 -31.1861 -31.1761 -31.1761 -31.1477 -31.1477 -30.8368 -30.8368 -30.8341 -30.8341 -30.8293 -30.8293 -30.8268 -30.8268 -5.6789 -5.6789 -5.6710 -5.6710 -5.6700 -5.6700 -5.6670 -5.6670 -4.6669 -4.6669 -4.6631 -4.6631 -4.6362 -4.6362 -4.6342 -4.6342 -4.6342 -4.6342 -4.6169 -4.6169 6.1573 6.1573 7.0913 7.0913 12.5816 12.5816 12.7597 12.7597 12.8182 12.8182 12.9291 12.9291 13.0571 13.0571 13.6320 13.6320 14.2964 14.2964 14.3047 14.3047 14.3307 14.3307 14.3388 14.3388 15.4243 15.4243 15.8236 15.8236 16.0120 16.0120 16.0207 16.0207 16.0761 16.0761 16.0888 16.0888 16.2934 16.2934 16.3050 16.3050 16.5234 16.5234 16.5454 16.5454 18.4058 18.4058 18.5565 18.5565 19.8525 19.8525 19.9145 19.9145 20.0452 20.0452 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4809 0.4809 0.3289 0.3289 0.0083 0.0083 0.0033 0.0033 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 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 7513 PWs) bands (ev): -62.6154 -62.6154 -62.6053 -62.6053 -62.2267 -62.2267 -62.2261 -62.2261 -32.3968 -32.3968 -32.3663 -32.3663 -32.0354 -32.0354 -32.0289 -32.0289 -31.2067 -31.2067 -31.1982 -31.1982 -31.1792 -31.1792 -31.1150 -31.1150 -30.8384 -30.8384 -30.8320 -30.8320 -30.8306 -30.8306 -30.8250 -30.8250 -5.6903 -5.6903 -5.6754 -5.6754 -5.6646 -5.6646 -5.6641 -5.6641 -4.6685 -4.6685 -4.6568 -4.6568 -4.6500 -4.6500 -4.6461 -4.6461 -4.6413 -4.6413 -4.6011 -4.6011 5.5672 5.5672 8.8741 8.8741 11.2977 11.2977 12.3709 12.3709 12.6029 12.6029 13.0293 13.0293 13.7387 13.7387 13.9742 13.9742 14.0393 14.0393 14.1222 14.1222 14.2262 14.2262 14.2348 14.2348 15.5989 15.5989 15.6499 15.6499 15.8486 15.8486 16.0404 16.0404 16.0692 16.0692 16.1081 16.1081 16.1503 16.1503 16.5413 16.5413 16.7848 16.7848 16.8667 16.8667 17.3975 17.3975 17.9464 17.9464 18.2807 18.2807 19.2012 19.2012 19.3708 19.3708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1029 0.1029 0.0136 0.0136 0.0008 0.0008 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 0.0000 0.0000 k = 0.0000 0.1650 0.1593 ( 7564 PWs) bands (ev): -62.6191 -62.6191 -62.6083 -62.6083 -62.2304 -62.2304 -62.2289 -62.2289 -32.3936 -32.3936 -32.3689 -32.3689 -32.0349 -32.0349 -32.0296 -32.0296 -31.1985 -31.1985 -31.1964 -31.1964 -31.1810 -31.1810 -31.1242 -31.1242 -30.8381 -30.8381 -30.8325 -30.8325 -30.8305 -30.8305 -30.8255 -30.8255 -5.6868 -5.6868 -5.6741 -5.6741 -5.6673 -5.6673 -5.6636 -5.6636 -4.6679 -4.6679 -4.6579 -4.6579 -4.6483 -4.6483 -4.6430 -4.6430 -4.6369 -4.6369 -4.6057 -4.6057 5.7684 5.7684 8.2985 8.2985 11.5650 11.5650 12.5824 12.5824 12.7186 12.7186 12.9459 12.9459 13.4586 13.4586 13.7536 13.7536 14.1501 14.1501 14.2318 14.2318 14.3127 14.3127 14.4311 14.4311 15.5423 15.5423 15.6501 15.6501 15.6917 15.6917 16.0554 16.0554 16.0674 16.0674 16.0796 16.0796 16.1444 16.1444 16.4468 16.4468 16.6584 16.6584 16.7559 16.7559 17.7825 17.7825 18.0393 18.0393 18.4427 18.4427 18.6691 18.6691 19.4093 19.4093 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0368 0.0368 0.0156 0.0156 0.0064 0.0064 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 0.0000 0.0000 k = 0.0000 0.1650 0.3186 ( 7589 PWs) bands (ev): -62.6168 -62.6168 -62.6138 -62.6138 -62.2312 -62.2312 -62.2310 -62.2310 -32.3854 -32.3854 -32.3760 -32.3760 -32.0334 -32.0334 -32.0314 -32.0314 -31.1918 -31.1918 -31.1860 -31.1860 -31.1760 -31.1760 -31.1477 -31.1477 -30.8368 -30.8368 -30.8346 -30.8346 -30.8289 -30.8289 -30.8269 -30.8269 -5.6791 -5.6791 -5.6724 -5.6724 -5.6701 -5.6701 -5.6659 -5.6659 -4.6660 -4.6660 -4.6626 -4.6626 -4.6392 -4.6392 -4.6365 -4.6365 -4.6309 -4.6309 -4.6176 -4.6176 6.3565 6.3565 7.2639 7.2639 12.0538 12.0538 12.5683 12.5683 12.7904 12.7904 13.0822 13.0822 13.1991 13.1991 13.5778 13.5778 14.3145 14.3145 14.3228 14.3228 14.3855 14.3855 14.4765 14.4765 15.4344 15.4344 15.6726 15.6726 15.8612 15.8612 15.9442 15.9442 15.9935 15.9935 16.0036 16.0036 16.2421 16.2421 16.2599 16.2599 16.3926 16.3926 16.5079 16.5079 18.1599 18.1599 18.2906 18.2906 18.8555 18.8555 18.9388 18.9388 19.4960 19.4960 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.7827 0.7827 0.6325 0.6325 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 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 7560 PWs) bands (ev): -62.6210 -62.6210 -62.6053 -62.6053 -62.2308 -62.2308 -62.2277 -62.2277 -32.3972 -32.3972 -32.3654 -32.3654 -32.0360 -32.0360 -32.0308 -32.0308 -31.2071 -31.2071 -31.1965 -31.1965 -31.1798 -31.1798 -31.1148 -31.1148 -30.8365 -30.8365 -30.8333 -30.8333 -30.8300 -30.8300 -30.8268 -30.8268 -5.6861 -5.6861 -5.6753 -5.6753 -5.6681 -5.6681 -5.6671 -5.6671 -4.6666 -4.6666 -4.6608 -4.6608 -4.6501 -4.6501 -4.6475 -4.6475 -4.6343 -4.6343 -4.6071 -4.6071 6.1738 6.1738 8.7397 8.7397 11.6146 11.6146 11.8173 11.8173 12.7260 12.7260 12.9156 12.9156 13.7149 13.7149 13.8196 13.8196 13.9410 13.9410 14.2665 14.2665 14.3388 14.3388 14.5037 14.5037 15.3949 15.3949 15.4741 15.4741 15.6141 15.6141 15.7659 15.7659 15.9402 15.9402 15.9810 15.9810 16.0180 16.0180 16.4619 16.4619 16.6219 16.6219 16.6953 16.6953 16.8406 16.8406 17.0520 17.0520 17.1910 17.1910 18.7041 18.7041 19.1175 19.1175 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.9004 0.9004 0.3727 0.3727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1593 ( 7580 PWs) bands (ev): -62.6213 -62.6213 -62.6075 -62.6075 -62.2318 -62.2318 -62.2291 -62.2291 -32.3938 -32.3938 -32.3681 -32.3681 -32.0356 -32.0356 -32.0314 -32.0314 -31.1990 -31.1990 -31.1948 -31.1948 -31.1814 -31.1814 -31.1240 -31.1240 -30.8366 -30.8366 -30.8340 -30.8340 -30.8295 -30.8295 -30.8269 -30.8269 -5.6840 -5.6840 -5.6738 -5.6738 -5.6709 -5.6709 -5.6650 -5.6650 -4.6666 -4.6666 -4.6584 -4.6584 -4.6488 -4.6488 -4.6455 -4.6455 -4.6327 -4.6327 -4.6103 -4.6103 6.3657 6.3657 8.4656 8.4656 11.1454 11.1454 12.0678 12.0678 12.9022 12.9022 13.0969 13.0969 13.4910 13.4910 13.6110 13.6110 14.0637 14.0637 14.2524 14.2524 14.4933 14.4933 14.7020 14.7020 15.2724 15.2724 15.4371 15.4371 15.4808 15.4808 15.7873 15.7873 15.8786 15.8786 15.9785 15.9785 16.0601 16.0601 16.3118 16.3118 16.4516 16.4516 16.6024 16.6024 16.9143 16.9143 17.3845 17.3845 17.4100 17.4100 18.4193 18.4193 19.5684 19.5684 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9158 0.9158 0.0262 0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3186 ( 7575 PWs) bands (ev): -62.6167 -62.6167 -62.6114 -62.6114 -62.2311 -62.2311 -62.2290 -62.2290 -32.3853 -32.3853 -32.3755 -32.3755 -32.0344 -32.0344 -32.0327 -32.0327 -31.1910 -31.1910 -31.1859 -31.1859 -31.1760 -31.1760 -31.1477 -31.1477 -30.8363 -30.8363 -30.8353 -30.8353 -30.8283 -30.8283 -30.8273 -30.8273 -5.6796 -5.6796 -5.6753 -5.6753 -5.6689 -5.6689 -5.6653 -5.6653 -4.6640 -4.6640 -4.6603 -4.6603 -4.6438 -4.6438 -4.6406 -4.6406 -4.6284 -4.6284 -4.6188 -4.6188 6.9164 6.9164 7.7179 7.7179 11.2182 11.2182 11.7225 11.7225 13.0447 13.0447 13.2605 13.2605 13.3303 13.3303 13.5045 13.5045 14.3131 14.3131 14.3695 14.3695 14.5132 14.5132 14.6923 14.6923 15.2469 15.2469 15.3793 15.3793 15.6002 15.6002 15.7551 15.7551 15.7910 15.7910 15.9274 15.9274 16.0684 16.0684 16.1882 16.1882 16.2325 16.2325 16.3331 16.3331 17.1725 17.1725 17.3925 17.3925 18.0424 18.0424 18.9300 18.9300 19.0707 19.0707 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0145 0.0145 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 0.4949-0.0000 ( 7558 PWs) bands (ev): -62.6209 -62.6209 -62.6049 -62.6049 -62.2308 -62.2308 -62.2274 -62.2274 -32.3974 -32.3974 -32.3646 -32.3646 -32.0361 -32.0361 -32.0326 -32.0326 -31.2074 -31.2074 -31.1951 -31.1951 -31.1802 -31.1802 -31.1145 -31.1145 -30.8357 -30.8357 -30.8337 -30.8337 -30.8305 -30.8305 -30.8269 -30.8269 -5.6822 -5.6822 -5.6756 -5.6756 -5.6706 -5.6706 -5.6699 -5.6699 -4.6657 -4.6657 -4.6633 -4.6633 -4.6508 -4.6508 -4.6480 -4.6480 -4.6284 -4.6284 -4.6121 -4.6121 7.0346 7.0346 8.2410 8.2410 10.8500 10.8500 12.5127 12.5127 13.0336 13.0336 13.2676 13.2676 13.3559 13.3559 13.6726 13.6726 13.7364 13.7364 14.3609 14.3609 14.6456 14.6456 14.6926 14.6926 15.1013 15.1013 15.1779 15.1779 15.4066 15.4066 15.4860 15.4860 15.8517 15.8517 15.9429 15.9429 16.0154 16.0154 16.1995 16.1995 16.2211 16.2211 16.2786 16.2786 16.5439 16.5439 16.8398 16.8398 16.9700 16.9700 18.2154 18.2154 18.8317 18.8317 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.4188 0.4188 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 0.4949 0.1593 ( 7563 PWs) bands (ev): -62.6202 -62.6202 -62.6061 -62.6061 -62.2303 -62.2303 -62.2283 -62.2283 -32.3939 -32.3939 -32.3674 -32.3674 -32.0358 -32.0358 -32.0330 -32.0330 -31.1994 -31.1994 -31.1934 -31.1934 -31.1816 -31.1816 -31.1238 -31.1238 -30.8358 -30.8358 -30.8344 -30.8344 -30.8298 -30.8298 -30.8271 -30.8271 -5.6817 -5.6817 -5.6741 -5.6741 -5.6726 -5.6726 -5.6669 -5.6669 -4.6669 -4.6669 -4.6561 -4.6561 -4.6502 -4.6502 -4.6483 -4.6483 -4.6295 -4.6295 -4.6135 -4.6135 7.2006 7.2006 8.2738 8.2738 10.6193 10.6193 11.8386 11.8386 12.9436 12.9436 13.3182 13.3182 13.5987 13.5987 13.6519 13.6519 13.9596 13.9596 14.3057 14.3057 14.7820 14.7820 14.8056 14.8056 14.9521 14.9521 15.1274 15.1274 15.3890 15.3890 15.4968 15.4968 15.7724 15.7724 15.8946 15.8946 16.0358 16.0358 16.1332 16.1332 16.1963 16.1963 16.2287 16.2287 16.6497 16.6497 16.8858 16.8858 17.0858 17.0858 18.6430 18.6430 19.4480 19.4480 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 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 0.1387 0.1387 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 0.4949 0.3186 ( 7576 PWs) bands (ev): -62.6157 -62.6157 -62.6120 -62.6120 -62.2305 -62.2305 -62.2295 -62.2295 -32.3852 -32.3852 -32.3751 -32.3751 -32.0350 -32.0350 -32.0340 -32.0340 -31.1904 -31.1904 -31.1857 -31.1857 -31.1761 -31.1761 -31.1476 -31.1476 -30.8358 -30.8358 -30.8353 -30.8353 -30.8286 -30.8286 -30.8276 -30.8276 -5.6798 -5.6798 -5.6770 -5.6770 -5.6680 -5.6680 -5.6656 -5.6656 -4.6625 -4.6625 -4.6561 -4.6561 -4.6480 -4.6480 -4.6457 -4.6457 -4.6273 -4.6273 -4.6189 -4.6189 7.6465 7.6465 8.1338 8.1338 10.4436 10.4436 10.9574 10.9574 13.0825 13.0825 13.3512 13.3512 13.4609 13.4609 13.5573 13.5573 14.2811 14.2811 14.4129 14.4129 14.6589 14.6589 14.6721 14.6721 15.0249 15.0249 15.1878 15.1878 15.3474 15.3474 15.5907 15.5907 15.8019 15.8019 15.8278 15.8278 15.9916 15.9916 16.0250 16.0250 16.1481 16.1481 16.2037 16.2037 16.6629 16.6629 16.7686 16.7686 17.7188 17.7188 18.6523 18.6523 19.3718 19.3718 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8061 0.8061 0.2633 0.2633 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 0.2474-0.0000 ( 7550 PWs) bands (ev): -62.6201 -62.6201 -62.6052 -62.6052 -62.2303 -62.2303 -62.2271 -62.2271 -32.3970 -32.3970 -32.3657 -32.3657 -32.0359 -32.0359 -32.0302 -32.0302 -31.2069 -31.2069 -31.1970 -31.1970 -31.1796 -31.1796 -31.1149 -31.1149 -30.8370 -30.8370 -30.8329 -30.8329 -30.8300 -30.8300 -30.8266 -30.8266 -5.6874 -5.6874 -5.6753 -5.6753 -5.6671 -5.6671 -5.6661 -5.6661 -4.6672 -4.6672 -4.6598 -4.6598 -4.6490 -4.6490 -4.6482 -4.6482 -4.6361 -4.6361 -4.6055 -4.6055 5.9770 5.9770 8.8095 8.8095 11.6338 11.6338 12.2333 12.2333 12.2776 12.2776 12.8223 12.8223 13.7094 13.7094 13.8526 13.8526 14.1707 14.1707 14.1944 14.1944 14.2385 14.2385 14.4250 14.4250 15.4647 15.4647 15.5144 15.5144 15.6519 15.6519 15.9529 15.9529 15.9867 15.9867 16.0141 16.0141 16.0191 16.0191 16.5064 16.5064 16.6376 16.6376 16.8435 16.8435 17.0787 17.0787 17.1625 17.1625 17.2898 17.2898 19.0964 19.0964 19.4135 19.4135 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.9861 0.8562 0.8562 0.4426 0.4426 0.3550 0.3550 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 = 0.1429 0.2474 0.1593 ( 7564 PWs) bands (ev): -62.6199 -62.6199 -62.6070 -62.6070 -62.2303 -62.2303 -62.2287 -62.2287 -32.3937 -32.3937 -32.3683 -32.3683 -32.0354 -32.0354 -32.0309 -32.0309 -31.1987 -31.1987 -31.1953 -31.1953 -31.1813 -31.1813 -31.1241 -31.1241 -30.8370 -30.8370 -30.8336 -30.8336 -30.8296 -30.8296 -30.8266 -30.8266 -5.6848 -5.6848 -5.6740 -5.6740 -5.6699 -5.6699 -5.6645 -5.6645 -4.6666 -4.6666 -4.6592 -4.6592 -4.6478 -4.6478 -4.6452 -4.6452 -4.6338 -4.6338 -4.6092 -4.6092 6.1724 6.1724 8.4374 8.4374 11.3528 11.3528 12.2547 12.2547 12.7560 12.7560 12.9236 12.9236 13.4992 13.4992 13.6218 13.6218 14.1645 14.1645 14.2405 14.2405 14.4172 14.4172 14.6455 14.6455 15.3309 15.3309 15.4418 15.4418 15.6356 15.6356 15.8806 15.8806 15.9458 15.9458 15.9878 15.9878 16.1120 16.1120 16.4157 16.4157 16.4522 16.4522 16.6669 16.6669 17.2770 17.2770 17.3697 17.3697 17.6804 17.6804 18.3664 18.3664 19.1467 19.1467 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9918 0.9918 0.8460 0.8460 0.0006 0.0006 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 = 0.1429 0.2474 0.3186 ( 7574 PWs) bands (ev): -62.6169 -62.6169 -62.6112 -62.6112 -62.2307 -62.2307 -62.2295 -62.2295 -32.3853 -32.3853 -32.3756 -32.3756 -32.0341 -32.0341 -32.0323 -32.0323 -31.1912 -31.1912 -31.1859 -31.1859 -31.1760 -31.1760 -31.1477 -31.1477 -30.8364 -30.8364 -30.8351 -30.8351 -30.8284 -30.8284 -30.8272 -30.8272 -5.6795 -5.6795 -5.6745 -5.6745 -5.6693 -5.6693 -5.6653 -5.6653 -4.6644 -4.6644 -4.6614 -4.6614 -4.6423 -4.6423 -4.6392 -4.6392 -4.6291 -4.6291 -4.6186 -4.6186 6.7372 6.7372 7.5799 7.5799 11.5202 11.5202 12.0011 12.0011 12.8500 12.8500 13.1312 13.1312 13.3948 13.3948 13.4839 13.4839 14.3426 14.3426 14.3579 14.3579 14.4685 14.4685 14.6480 14.6480 15.3079 15.3079 15.4367 15.4367 15.7203 15.7203 15.8519 15.8519 15.8684 15.8684 15.8841 15.8841 16.1734 16.1734 16.1981 16.1981 16.2043 16.2043 16.4035 16.4035 17.6679 17.6679 17.6986 17.6986 17.9815 17.9815 18.0926 18.0926 19.3067 19.3067 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7583 PWs) bands (ev): -62.6225 -62.6225 -62.6064 -62.6064 -62.2323 -62.2323 -62.2290 -62.2290 -32.3974 -32.3974 -32.3648 -32.3648 -32.0361 -32.0361 -32.0323 -32.0323 -31.2073 -31.2073 -31.1956 -31.1956 -31.1802 -31.1802 -31.1146 -31.1146 -30.8357 -30.8357 -30.8340 -30.8340 -30.8295 -30.8295 -30.8278 -30.8278 -5.6836 -5.6836 -5.6753 -5.6753 -5.6707 -5.6707 -5.6683 -5.6683 -4.6669 -4.6669 -4.6623 -4.6623 -4.6523 -4.6523 -4.6451 -4.6451 -4.6306 -4.6306 -4.6109 -4.6109 6.7266 6.7266 8.5267 8.5267 11.2323 11.2323 12.2220 12.2220 12.3620 12.3620 12.9451 12.9451 13.5607 13.5607 13.9552 13.9552 14.1397 14.1397 14.3806 14.3806 14.3978 14.3978 14.6038 14.6038 15.1688 15.1688 15.3235 15.3235 15.3472 15.3472 15.7033 15.7033 15.8810 15.8810 15.9565 15.9565 16.0151 16.0151 16.2430 16.2430 16.3028 16.3028 16.4255 16.4255 16.4429 16.4429 16.8888 16.8888 17.1756 17.1756 18.5188 18.5188 18.7560 18.7560 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9820 0.9820 0.4251 0.4251 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 = 0.1429 0.4124 0.1593 ( 7571 PWs) bands (ev): -62.6204 -62.6204 -62.6069 -62.6069 -62.2312 -62.2312 -62.2283 -62.2283 -32.3939 -32.3939 -32.3676 -32.3676 -32.0358 -32.0358 -32.0326 -32.0326 -31.1991 -31.1991 -31.1940 -31.1940 -31.1816 -31.1816 -31.1239 -31.1239 -30.8358 -30.8358 -30.8344 -30.8344 -30.8291 -30.8291 -30.8277 -30.8277 -5.6824 -5.6824 -5.6743 -5.6743 -5.6719 -5.6719 -5.6664 -5.6664 -4.6660 -4.6660 -4.6590 -4.6590 -4.6506 -4.6506 -4.6450 -4.6450 -4.6302 -4.6302 -4.6133 -4.6133 6.9052 6.9052 8.4518 8.4518 11.0105 11.0105 11.6833 11.6833 12.6857 12.6857 13.1066 13.1066 13.4460 13.4460 13.7120 13.7120 14.2234 14.2234 14.3478 14.3478 14.6072 14.6072 14.7796 14.7796 15.0887 15.0887 15.1326 15.1326 15.4670 15.4670 15.6609 15.6609 15.7677 15.7677 15.9899 15.9899 16.0416 16.0416 16.1504 16.1504 16.2460 16.2460 16.3619 16.3619 16.6712 16.6712 16.9556 16.9556 17.2777 17.2777 18.2415 18.2415 18.9336 18.9336 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8245 0.8245 0.0954 0.0954 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 = 0.1429 0.4124 0.3186 ( 7566 PWs) bands (ev): -62.6154 -62.6154 -62.6111 -62.6111 -62.2301 -62.2301 -62.2286 -62.2286 -32.3852 -32.3852 -32.3752 -32.3752 -32.0349 -32.0349 -32.0336 -32.0336 -31.1905 -31.1905 -31.1856 -31.1856 -31.1761 -31.1761 -31.1477 -31.1477 -30.8361 -30.8361 -30.8349 -30.8349 -30.8285 -30.8285 -30.8277 -30.8277 -5.6803 -5.6803 -5.6757 -5.6757 -5.6686 -5.6686 -5.6655 -5.6655 -4.6621 -4.6621 -4.6584 -4.6584 -4.6466 -4.6466 -4.6433 -4.6433 -4.6282 -4.6282 -4.6194 -4.6194 7.4022 7.4022 8.0453 8.0453 10.8668 10.8668 11.2888 11.2888 12.6362 12.6362 13.0550 13.0550 13.4646 13.4646 13.5624 13.5624 14.4091 14.4091 14.4282 14.4282 14.6047 14.6047 14.7493 14.7493 15.0412 15.0412 15.1272 15.1272 15.5819 15.5819 15.6845 15.6845 15.7566 15.7566 15.8833 15.8833 16.0325 16.0325 16.0613 16.0613 16.1612 16.1612 16.1879 16.1879 16.8916 16.8916 17.0960 17.0960 17.4411 17.4411 17.9006 17.9006 19.8213 19.8213 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 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 0.1704 0.1704 0.0241 0.0241 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 0.5774-0.0000 ( 7584 PWs) bands (ev): -62.6225 -62.6225 -62.6063 -62.6063 -62.2315 -62.2315 -62.2296 -62.2296 -32.3975 -32.3975 -32.3644 -32.3644 -32.0360 -32.0360 -32.0334 -32.0334 -31.2074 -31.2074 -31.1950 -31.1950 -31.1803 -31.1803 -31.1145 -31.1145 -30.8360 -30.8360 -30.8334 -30.8334 -30.8302 -30.8302 -30.8275 -30.8275 -5.6816 -5.6816 -5.6757 -5.6757 -5.6723 -5.6723 -5.6692 -5.6692 -4.6670 -4.6670 -4.6633 -4.6633 -4.6538 -4.6538 -4.6438 -4.6438 -4.6276 -4.6276 -4.6136 -4.6136 7.4143 7.4143 8.0493 8.0493 10.7745 10.7745 12.5345 12.5345 12.8369 12.8369 12.9408 12.9408 13.0967 13.0967 14.0740 14.0740 14.1446 14.1446 14.3992 14.3992 14.4556 14.4556 14.7400 14.7400 15.0495 15.0495 15.2136 15.2136 15.3214 15.3214 15.4406 15.4406 15.8341 15.8341 15.9352 15.9352 16.0593 16.0593 16.0927 16.0927 16.1020 16.1020 16.1234 16.1234 16.3266 16.3266 16.9198 16.9198 17.1196 17.1196 18.1964 18.1964 18.5291 18.5291 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0279 0.0279 0.0025 0.0025 0.0012 0.0012 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 = 0.1429 0.5774 0.1593 ( 7561 PWs) bands (ev): -62.6192 -62.6192 -62.6066 -62.6066 -62.2298 -62.2298 -62.2284 -62.2284 -32.3940 -32.3940 -32.3672 -32.3672 -32.0357 -32.0357 -32.0336 -32.0336 -31.1992 -31.1992 -31.1934 -31.1934 -31.1817 -31.1817 -31.1237 -31.1237 -30.8360 -30.8360 -30.8338 -30.8338 -30.8297 -30.8297 -30.8276 -30.8276 -5.6815 -5.6815 -5.6747 -5.6747 -5.6722 -5.6722 -5.6673 -5.6673 -4.6663 -4.6663 -4.6578 -4.6578 -4.6532 -4.6532 -4.6443 -4.6443 -4.6288 -4.6288 -4.6150 -4.6150 7.5598 7.5598 8.1353 8.1353 10.6653 10.6653 11.8917 11.8917 12.2846 12.2846 13.3273 13.3273 13.3639 13.3639 13.8092 13.8092 14.2128 14.2128 14.3789 14.3789 14.7826 14.7826 14.7920 14.7920 14.9775 14.9775 15.0460 15.0460 15.3880 15.3880 15.4589 15.4589 15.8133 15.8133 15.9398 15.9398 15.9970 15.9970 16.0572 16.0572 16.0920 16.0920 16.1852 16.1852 16.5349 16.5349 16.8156 16.8156 17.1062 17.1062 18.3658 18.3658 18.8963 18.8963 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.7363 0.7363 0.0324 0.0324 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3186 ( 7579 PWs) bands (ev): -62.6171 -62.6171 -62.6111 -62.6111 -62.2310 -62.2310 -62.2295 -62.2295 -32.3852 -32.3852 -32.3750 -32.3750 -32.0353 -32.0353 -32.0343 -32.0343 -31.1903 -31.1903 -31.1854 -31.1854 -31.1762 -31.1762 -31.1477 -31.1477 -30.8362 -30.8362 -30.8344 -30.8344 -30.8288 -30.8288 -30.8280 -30.8280 -5.6808 -5.6808 -5.6757 -5.6757 -5.6686 -5.6686 -5.6657 -5.6657 -4.6609 -4.6609 -4.6556 -4.6556 -4.6494 -4.6494 -4.6459 -4.6459 -4.6281 -4.6281 -4.6194 -4.6194 7.9225 7.9225 8.2013 8.2013 10.4897 10.4897 10.9271 10.9271 12.4233 12.4233 12.9737 12.9737 13.5245 13.5245 13.6327 13.6327 14.4505 14.4505 14.4704 14.4704 14.6756 14.6756 14.7772 14.7772 14.9413 14.9413 14.9834 14.9834 15.4792 15.4792 15.5312 15.5312 15.8060 15.8060 15.8634 15.8634 15.9507 15.9507 16.0972 16.0972 16.1140 16.1140 16.1666 16.1666 16.6454 16.6454 16.6514 16.6514 17.3808 17.3808 17.8749 17.8749 20.1267 20.1267 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9882 0.9882 0.0018 0.0018 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 = 0.2857 0.4949-0.0000 ( 7612 PWs) bands (ev): -62.6248 -62.6248 -62.6075 -62.6075 -62.2329 -62.2329 -62.2318 -62.2318 -32.3976 -32.3976 -32.3644 -32.3644 -32.0357 -32.0357 -32.0339 -32.0339 -31.2073 -31.2073 -31.1951 -31.1951 -31.1804 -31.1804 -31.1146 -31.1146 -30.8361 -30.8361 -30.8333 -30.8333 -30.8292 -30.8292 -30.8286 -30.8286 -5.6818 -5.6818 -5.6757 -5.6757 -5.6730 -5.6730 -5.6685 -5.6685 -4.6681 -4.6681 -4.6632 -4.6632 -4.6552 -4.6552 -4.6403 -4.6403 -4.6283 -4.6283 -4.6142 -4.6142 7.4726 7.4726 8.1632 8.1632 10.7903 10.7903 12.0962 12.0962 12.5531 12.5531 12.9266 12.9266 13.3893 13.3893 13.9959 13.9959 14.3044 14.3044 14.4607 14.4607 14.5851 14.5851 14.6477 14.6477 15.1095 15.1095 15.2327 15.2327 15.2699 15.2699 15.6084 15.6084 15.7486 15.7486 15.9427 15.9427 15.9827 15.9827 16.0118 16.0118 16.0237 16.0237 16.1217 16.1217 16.2246 16.2246 16.8984 16.8984 17.4534 17.4534 18.1217 18.1217 18.4139 18.4139 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.8888 0.8888 0.4843 0.4843 0.2813 0.2813 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 = 0.2857 0.4949 0.1593 ( 7595 PWs) bands (ev): -62.6219 -62.6219 -62.6082 -62.6082 -62.2314 -62.2314 -62.2311 -62.2311 -32.3941 -32.3941 -32.3672 -32.3672 -32.0356 -32.0356 -32.0341 -32.0341 -31.1989 -31.1989 -31.1936 -31.1936 -31.1818 -31.1818 -31.1238 -31.1238 -30.8362 -30.8362 -30.8335 -30.8335 -30.8291 -30.8291 -30.8286 -30.8286 -5.6817 -5.6817 -5.6749 -5.6749 -5.6720 -5.6720 -5.6673 -5.6673 -4.6651 -4.6651 -4.6599 -4.6599 -4.6546 -4.6546 -4.6414 -4.6414 -4.6284 -4.6284 -4.6163 -4.6163 7.6184 7.6184 8.2296 8.2296 10.9424 10.9424 11.5024 11.5024 12.0915 12.0915 13.1326 13.1326 13.4951 13.4951 13.5664 13.5664 14.3655 14.3655 14.5955 14.5955 14.6416 14.6416 14.7250 14.7250 15.0376 15.0376 15.1205 15.1205 15.3515 15.3515 15.5988 15.5988 15.7278 15.7278 15.9379 15.9379 15.9947 15.9947 16.0447 16.0447 16.0917 16.0917 16.2007 16.2007 16.3403 16.3403 16.8176 16.8176 17.3243 17.3243 17.6415 17.6415 19.1117 19.1117 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.7676 0.7676 0.0775 0.0775 0.0026 0.0026 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 0.3186 ( 7568 PWs) bands (ev): -62.6167 -62.6167 -62.6098 -62.6098 -62.2300 -62.2300 -62.2290 -62.2290 -32.3852 -32.3852 -32.3749 -32.3749 -32.0354 -32.0354 -32.0344 -32.0344 -31.1902 -31.1902 -31.1853 -31.1853 -31.1763 -31.1763 -31.1477 -31.1477 -30.8363 -30.8363 -30.8336 -30.8336 -30.8288 -30.8288 -30.8285 -30.8285 -5.6815 -5.6815 -5.6741 -5.6741 -5.6696 -5.6696 -5.6657 -5.6657 -4.6590 -4.6590 -4.6564 -4.6564 -4.6507 -4.6507 -4.6446 -4.6446 -4.6291 -4.6291 -4.6200 -4.6200 7.9788 7.9788 8.2600 8.2600 10.9242 10.9242 11.0437 11.0437 11.7823 11.7823 12.4530 12.4530 13.5820 13.5820 13.6342 13.6342 14.5089 14.5089 14.5961 14.5961 14.6522 14.6522 14.6999 14.6999 14.9652 14.9652 15.0064 15.0064 15.4732 15.4732 15.5912 15.5912 15.8155 15.8155 15.9573 15.9573 15.9726 15.9726 16.0435 16.0435 16.1024 16.1024 16.2695 16.2695 16.5751 16.5751 16.7167 16.7167 17.2399 17.2399 17.3602 17.3602 20.7316 20.7316 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9810 0.9810 0.9439 0.9439 0.0841 0.0841 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 the Fermi energy is 16.0110 ev ! total energy = -1144.97209393 Ry Harris-Foulkes estimate = -1144.97209393 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -442.31867055 Ry hartree contribution = 275.08696904 Ry xc contribution = -187.21260900 Ry ewald contribution = -790.52651391 Ry smearing contrib. (-TS) = -0.00126950 Ry convergence has been achieved in 17 iterations Writing output data file Mn2Sn.save init_run : 2.23s CPU 2.32s WALL ( 1 calls) electrons : 110.64s CPU 112.00s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.10s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 95.03s CPU 96.20s WALL ( 17 calls) sum_band : 14.25s CPU 14.40s WALL ( 17 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 18 calls) v_h : 0.00s CPU 0.00s WALL ( 18 calls) v_xc : 0.05s CPU 0.05s WALL ( 18 calls) newd : 1.30s CPU 1.30s WALL ( 18 calls) mix_rho : 0.06s CPU 0.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.32s WALL ( 840 calls) cegterg : 89.72s CPU 90.76s WALL ( 408 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.09s WALL ( 408 calls) addusdens : 0.40s CPU 0.39s WALL ( 17 calls) Called by *egterg: h_psi : 56.35s CPU 57.13s WALL ( 1340 calls) s_psi : 3.31s CPU 3.29s WALL ( 1340 calls) g_psi : 0.13s CPU 0.15s WALL ( 908 calls) cdiaghg : 18.82s CPU 19.07s WALL ( 1316 calls) cegterg:over : 4.08s CPU 4.08s WALL ( 908 calls) cegterg:upda : 3.03s CPU 2.98s WALL ( 908 calls) cegterg:last : 1.52s CPU 1.54s WALL ( 408 calls) cdiaghg:chol : 1.13s CPU 1.13s WALL ( 1316 calls) cdiaghg:inve : 0.84s CPU 0.84s WALL ( 1316 calls) cdiaghg:para : 1.45s CPU 1.47s WALL ( 2632 calls) Called by h_psi: h_psi:vloc : 45.81s CPU 46.51s WALL ( 1340 calls) h_psi:vnl : 10.24s CPU 10.34s WALL ( 1340 calls) add_vuspsi : 5.65s CPU 5.66s WALL ( 1340 calls) General routines calbec : 6.56s CPU 6.69s WALL ( 1748 calls) fft : 0.08s CPU 0.08s WALL ( 338 calls) fftw : 52.76s CPU 53.48s WALL ( 488428 calls) Parallel routines fft_scatter : 19.50s CPU 19.44s WALL ( 488766 calls) PWSCF : 1m56.94s CPU 1m59.80s WALL This run was terminated on: 20:24:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=