Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:17:48 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 37 37 10 1384 1384 204 Max 39 39 11 1388 1388 209 Sum 1345 1345 379 49893 49893 7415 bravais-lattice index = 14 lattice parameter (alat) = 7.7857 a.u. unit-cell volume = 516.6454 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 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)= 7.785671 celldm(2)= 1.000000 celldm(3)= 1.264078 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 1.264078 ) 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 0.791091 ) PseudoPot. # 1 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 PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Sn 14.00 118.71000 Sn( 1.00) Co 17.00 58.93320 Co( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( -0.6320388 ) 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 ) ( 0.6320388 ) 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 ) ( -0.6320388 ) 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 ) ( -0.6320388 ) 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 ) ( 0.6320388 ) 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 ) ( 0.6320388 ) 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 ) ( 0.6320388 ) 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 ) ( -0.6320388 ) 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 ) ( 0.6320388 ) 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 ) ( 0.6320388 ) 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 ) ( -0.6320388 ) 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 ) ( -0.6320388 ) 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 0.1582181), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3164363), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1582181), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3164363), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1582181), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3164363), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1582181), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3164363), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1582181), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3164363), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1582181), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3164363), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1582181), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3164363), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1582181), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3164363), 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: 49893 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 362, 98) NL pseudopotentials 0.56 Mb ( 181, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1387) G-vector shells 0.01 Mb ( 664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 362, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.61 Mb ( 204, 2, 98) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 81.99673, renormalised to 82.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 43.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 12.3 secs total energy = -1087.36354647 Ry Harris-Foulkes estimate = -1089.39251620 Ry estimated scf accuracy < 2.36931145 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 3.8 total cpu time spent up to now is 21.3 secs total energy = -1083.32270113 Ry Harris-Foulkes estimate = -1097.69125787 Ry estimated scf accuracy < 80.56639907 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 3.0 total cpu time spent up to now is 29.4 secs total energy = -1088.83778428 Ry Harris-Foulkes estimate = -1089.18633906 Ry estimated scf accuracy < 1.15193920 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 2.0 total cpu time spent up to now is 34.8 secs total energy = -1088.98743001 Ry Harris-Foulkes estimate = -1089.04221390 Ry estimated scf accuracy < 0.27237063 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 1.2 total cpu time spent up to now is 39.6 secs total energy = -1089.01167174 Ry Harris-Foulkes estimate = -1089.02330237 Ry estimated scf accuracy < 0.03996062 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-05, avg # of iterations = 2.3 total cpu time spent up to now is 45.0 secs total energy = -1089.01801127 Ry Harris-Foulkes estimate = -1089.01974328 Ry estimated scf accuracy < 0.00883716 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 2.4 total cpu time spent up to now is 50.4 secs total energy = -1089.01893199 Ry Harris-Foulkes estimate = -1089.01895428 Ry estimated scf accuracy < 0.00011023 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 3.3 total cpu time spent up to now is 57.3 secs total energy = -1089.01896770 Ry Harris-Foulkes estimate = -1089.01897187 Ry estimated scf accuracy < 0.00002690 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 1.3 total cpu time spent up to now is 62.3 secs total energy = -1089.01896996 Ry Harris-Foulkes estimate = -1089.01897004 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 3.2 total cpu time spent up to now is 70.3 secs total energy = -1089.01897004 Ry Harris-Foulkes estimate = -1089.01897011 Ry estimated scf accuracy < 0.00000028 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 75.5 secs total energy = -1089.01897006 Ry Harris-Foulkes estimate = -1089.01897010 Ry estimated scf accuracy < 0.00000028 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 1.0 total cpu time spent up to now is 80.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6197 PWs) bands (ev): -73.6078 -73.6078 -73.5972 -73.5972 -39.3192 -39.3192 -39.2831 -39.2831 -37.6447 -37.6447 -37.5665 -37.5665 -37.5315 -37.5315 -37.5189 -37.5189 -4.1336 -4.1336 -4.1012 -4.1012 -4.0893 -4.0893 -4.0785 -4.0785 -3.1149 -3.1149 -3.1029 -3.1029 -3.0849 -3.0849 -3.0737 -3.0737 -3.0722 -3.0722 -3.0018 -3.0018 5.7608 5.7608 10.2735 10.2735 11.9370 11.9370 13.5251 13.5251 13.6247 13.6247 14.5744 14.5744 14.5758 14.5758 14.9048 14.9048 14.9530 14.9530 14.9666 14.9666 15.3908 15.3908 15.4168 15.4168 15.9659 15.9659 16.0693 16.0693 16.4386 16.4386 16.8722 16.8722 16.9891 16.9891 17.0620 17.0620 17.2705 17.2705 17.2729 17.2729 17.7511 17.7511 17.7574 17.7574 18.6857 18.6857 20.8841 20.8841 21.0292 21.0292 21.1136 21.1136 21.1327 21.1327 21.2198 21.2198 21.9273 21.9273 22.8136 22.8136 23.0485 23.0485 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 0.8788 0.8788 0.8208 0.8208 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 0.1582 ( 6232 PWs) bands (ev): -73.6067 -73.6067 -73.5994 -73.5994 -39.3159 -39.3159 -39.2863 -39.2863 -37.6378 -37.6378 -37.5742 -37.5742 -37.5302 -37.5302 -37.5202 -37.5202 -4.1275 -4.1275 -4.0993 -4.0993 -4.0914 -4.0914 -4.0810 -4.0810 -3.1162 -3.1162 -3.0987 -3.0987 -3.0927 -3.0927 -3.0655 -3.0655 -3.0603 -3.0603 -3.0109 -3.0109 5.9959 5.9959 9.2255 9.2255 12.8408 12.8408 13.5782 13.5782 13.6697 13.6697 14.3328 14.3328 14.3683 14.3683 14.9357 14.9357 15.0849 15.0849 15.0879 15.0879 15.3374 15.3374 15.3489 15.3489 16.1976 16.1976 16.2695 16.2695 16.3812 16.3812 17.0105 17.0105 17.0171 17.0171 17.0865 17.0865 17.2136 17.2136 17.2275 17.2275 17.6139 17.6139 17.6174 17.6174 18.9209 18.9209 20.9687 20.9687 21.1951 21.1951 21.2471 21.2471 21.3163 21.3163 21.4465 21.4465 21.5997 21.5997 22.4821 22.4821 22.7300 22.7300 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 0.0000 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 0.3164 ( 6226 PWs) bands (ev): -73.6038 -73.6038 -73.6020 -73.6020 -39.3065 -39.3065 -39.2950 -39.2950 -37.6187 -37.6187 -37.5942 -37.5942 -37.5269 -37.5269 -37.5233 -37.5233 -4.1133 -4.1133 -4.0994 -4.0994 -4.0941 -4.0941 -4.0871 -4.0871 -3.1162 -3.1162 -3.1110 -3.1110 -3.0665 -3.0665 -3.0544 -3.0544 -3.0511 -3.0511 -3.0352 -3.0352 6.6924 6.6924 7.8104 7.8104 13.6993 13.6993 13.8132 13.8132 13.9367 13.9367 13.9872 13.9872 14.0587 14.0587 14.6515 14.6515 15.2141 15.2141 15.2251 15.2251 15.2763 15.2763 15.2844 15.2844 16.4977 16.4977 16.6636 16.6636 16.6886 16.6886 16.8915 16.8915 17.0486 17.0486 17.0912 17.0912 17.0968 17.0968 17.1302 17.1302 17.2782 17.2782 17.3069 17.3069 19.9959 19.9959 20.8419 20.8419 21.4375 21.4375 21.5169 21.5169 21.6123 21.6123 21.8051 21.8051 22.0668 22.0668 22.3280 22.3280 22.3707 22.3707 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 0.0000 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 ( 6203 PWs) bands (ev): -73.6082 -73.6082 -73.5970 -73.5970 -39.3192 -39.3192 -39.2833 -39.2833 -37.6447 -37.6447 -37.5666 -37.5666 -37.5317 -37.5317 -37.5187 -37.5187 -4.1306 -4.1306 -4.0999 -4.0999 -4.0908 -4.0908 -4.0804 -4.0804 -3.1139 -3.1139 -3.1042 -3.1042 -3.0856 -3.0856 -3.0718 -3.0718 -3.0664 -3.0664 -3.0066 -3.0066 6.0095 6.0095 10.2878 10.2878 12.1481 12.1481 13.4338 13.4338 13.7047 13.7047 14.1110 14.1110 14.6426 14.6426 14.8901 14.8901 14.9958 14.9958 15.1918 15.1918 15.2544 15.2544 15.3819 15.3819 15.9615 15.9615 16.0806 16.0806 16.3698 16.3698 16.8057 16.8057 16.8735 16.8735 17.0158 17.0158 17.1976 17.1976 17.2584 17.2584 17.6587 17.6587 17.7356 17.7356 18.5856 18.5856 19.0014 19.0014 19.4091 19.4091 20.8677 20.8677 21.5836 21.5836 22.1068 22.1068 22.5357 22.5357 23.1373 23.1373 23.4464 23.4464 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 0.9998 0.9998 0.9577 0.9577 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 0.1582 ( 6220 PWs) bands (ev): -73.6074 -73.6074 -73.5984 -73.5984 -39.3156 -39.3156 -39.2866 -39.2866 -37.6376 -37.6376 -37.5744 -37.5744 -37.5305 -37.5305 -37.5200 -37.5200 -4.1253 -4.1253 -4.0979 -4.0979 -4.0937 -4.0937 -4.0813 -4.0813 -3.1151 -3.1151 -3.1006 -3.1006 -3.0888 -3.0888 -3.0659 -3.0659 -3.0575 -3.0575 -3.0148 -3.0148 6.2429 6.2429 9.3845 9.3845 12.6373 12.6373 13.6846 13.6846 13.7858 13.7858 14.0241 14.0241 14.4256 14.4256 14.7756 14.7756 15.1342 15.1342 15.2585 15.2585 15.3345 15.3345 15.3529 15.3529 16.0710 16.0710 16.2008 16.2008 16.3284 16.3284 16.8247 16.8247 16.8892 16.8892 17.1010 17.1010 17.2110 17.2110 17.2262 17.2262 17.5053 17.5053 17.6029 17.6029 18.8599 18.8599 19.1690 19.1690 19.6450 19.6450 20.5405 20.5405 21.1848 21.1848 22.0224 22.0224 22.6917 22.6917 23.1850 23.1850 23.4805 23.4805 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 0.0000 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 0.3164 ( 6239 PWs) bands (ev): -73.6047 -73.6047 -73.6017 -73.6017 -39.3065 -39.3065 -39.2953 -39.2953 -37.6186 -37.6186 -37.5944 -37.5944 -37.5273 -37.5273 -37.5233 -37.5233 -4.1133 -4.1133 -4.1017 -4.1017 -4.0921 -4.0921 -4.0853 -4.0853 -3.1143 -3.1143 -3.1089 -3.1089 -3.0685 -3.0685 -3.0556 -3.0556 -3.0503 -3.0503 -3.0359 -3.0359 6.9325 6.9325 8.0312 8.0312 13.1958 13.1958 13.6836 13.6836 13.8688 13.8688 14.1133 14.1133 14.2297 14.2297 14.5736 14.5736 15.2547 15.2547 15.2948 15.2948 15.3374 15.3374 15.3708 15.3708 16.3454 16.3454 16.4670 16.4670 16.5710 16.5710 16.7632 16.7632 16.8252 16.8252 16.9409 16.9409 17.1633 17.1633 17.1892 17.1892 17.2446 17.2446 17.3251 17.3251 19.4323 19.4323 19.8055 19.8055 20.2461 20.2461 20.3999 20.3999 21.1041 21.1041 21.4774 21.4774 22.0116 22.0116 23.2437 23.2437 23.8564 23.8564 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 0.0000 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 ( 6233 PWs) bands (ev): -73.6088 -73.6088 -73.5975 -73.5975 -39.3193 -39.3193 -39.2836 -39.2836 -37.6449 -37.6449 -37.5667 -37.5667 -37.5320 -37.5320 -37.5190 -37.5190 -4.1236 -4.1236 -4.0972 -4.0972 -4.0947 -4.0947 -4.0849 -4.0849 -3.1132 -3.1132 -3.1068 -3.1068 -3.0814 -3.0814 -3.0709 -3.0709 -3.0561 -3.0561 -3.0157 -3.0157 6.7335 6.7335 10.1482 10.1482 12.5950 12.5950 12.7655 12.7655 13.8229 13.8229 14.0407 14.0407 14.7113 14.7113 14.8508 14.8508 15.0564 15.0564 15.1486 15.1486 15.3052 15.3052 15.5768 15.5768 15.8985 15.8985 16.1001 16.1001 16.1725 16.1725 16.4226 16.4226 16.6618 16.6618 16.9341 16.9341 16.9913 16.9913 17.2090 17.2090 17.4874 17.4874 17.6802 17.6802 17.7114 17.7114 18.0354 18.0354 18.2972 18.2972 20.2498 20.2498 20.8577 20.8577 21.3308 21.3308 22.3862 22.3862 24.4145 24.4145 24.4734 24.4734 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 0.9992 0.9992 0.9926 0.9926 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 0.1582 ( 6234 PWs) bands (ev): -73.6077 -73.6077 -73.5986 -73.5986 -39.3157 -39.3157 -39.2868 -39.2868 -37.6377 -37.6377 -37.5745 -37.5745 -37.5308 -37.5308 -37.5202 -37.5202 -4.1202 -4.1202 -4.0985 -4.0985 -4.0944 -4.0944 -4.0831 -4.0831 -3.1152 -3.1152 -3.0991 -3.0991 -3.0823 -3.0823 -3.0682 -3.0682 -3.0533 -3.0533 -3.0214 -3.0214 6.9599 6.9599 9.7119 9.7119 12.0279 12.0279 13.2095 13.2095 14.0210 14.0210 14.1453 14.1453 14.5345 14.5345 14.6363 14.6363 15.1204 15.1204 15.2863 15.2863 15.2972 15.2972 15.6800 15.6800 15.9747 15.9747 16.0797 16.0797 16.1454 16.1454 16.4105 16.4105 16.5052 16.5052 17.0123 17.0123 17.1428 17.1428 17.1816 17.1816 17.3541 17.3541 17.4853 17.4853 17.8708 17.8708 18.3863 18.3863 18.4397 18.4397 19.7932 19.7932 21.1274 21.1274 21.5369 21.5369 22.2468 22.2468 23.3413 23.3413 25.5100 25.5100 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3164 ( 6250 PWs) bands (ev): -73.6052 -73.6052 -73.6016 -73.6016 -39.3065 -39.3065 -39.2955 -39.2955 -37.6186 -37.6186 -37.5945 -37.5945 -37.5276 -37.5276 -37.5235 -37.5235 -4.1126 -4.1126 -4.1050 -4.1050 -4.0885 -4.0885 -4.0834 -4.0834 -3.1107 -3.1107 -3.1025 -3.1025 -3.0718 -3.0718 -3.0623 -3.0623 -3.0492 -3.0492 -3.0353 -3.0353 7.6222 7.6222 8.6396 8.6396 12.2354 12.2354 12.8476 12.8476 14.1429 14.1429 14.3064 14.3064 14.3575 14.3575 14.4868 14.4868 15.3216 15.3216 15.3295 15.3295 15.3780 15.3780 15.5824 15.5824 15.9900 15.9900 16.1733 16.1733 16.3123 16.3123 16.4175 16.4175 16.4622 16.4622 16.8830 16.8830 17.1146 17.1146 17.1469 17.1469 17.2168 17.2168 17.2547 17.2547 18.1257 18.1257 18.3656 18.3656 19.1880 19.1880 20.2629 20.2629 20.6955 20.6955 21.3403 21.3403 22.0892 22.0892 24.1195 24.1195 25.1764 25.1764 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 0.0000 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 0.4949-0.0000 ( 6248 PWs) bands (ev): -73.6092 -73.6092 -73.5975 -73.5975 -39.3194 -39.3194 -39.2838 -39.2838 -37.6449 -37.6449 -37.5669 -37.5669 -37.5323 -37.5323 -37.5191 -37.5191 -4.1163 -4.1163 -4.1020 -4.1020 -4.0931 -4.0931 -4.0883 -4.0883 -3.1126 -3.1126 -3.1093 -3.1093 -3.0781 -3.0781 -3.0699 -3.0699 -3.0496 -3.0496 -3.0207 -3.0207 7.8039 7.8039 9.3904 9.3904 11.9011 11.9011 13.5371 13.5371 14.1206 14.1206 14.3072 14.3072 14.5125 14.5125 14.8009 14.8009 15.0085 15.0085 15.2253 15.2253 15.3112 15.3112 15.7858 15.7858 15.8124 15.8124 15.8507 15.8507 16.0116 16.0116 16.2441 16.2441 16.4378 16.4378 16.7480 16.7480 16.9027 16.9027 17.1400 17.1400 17.1741 17.1741 17.2268 17.2268 17.3780 17.3780 17.7030 17.7030 17.8796 17.8796 19.5257 19.5257 20.2303 20.2303 21.2334 21.2334 22.2729 22.2729 24.2567 24.2567 24.3239 24.3239 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 0.9960 0.9960 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 k = 0.0000 0.4949 0.1582 ( 6244 PWs) bands (ev): -73.6080 -73.6080 -73.5986 -73.5986 -39.3158 -39.3158 -39.2870 -39.2870 -37.6377 -37.6377 -37.5746 -37.5746 -37.5310 -37.5310 -37.5204 -37.5204 -4.1151 -4.1151 -4.1028 -4.1028 -4.0918 -4.0918 -4.0853 -4.0853 -3.1168 -3.1168 -3.0944 -3.0944 -3.0774 -3.0774 -3.0711 -3.0711 -3.0538 -3.0538 -3.0228 -3.0228 8.0091 8.0091 9.4719 9.4719 11.4857 11.4857 12.8901 12.8901 13.9961 13.9961 14.4692 14.4692 14.6104 14.6104 14.8353 14.8353 14.9759 14.9759 15.1872 15.1872 15.5189 15.5189 15.6919 15.6919 15.8836 15.8836 15.9649 15.9649 15.9907 15.9907 16.1155 16.1155 16.2186 16.2186 16.9566 16.9566 17.0504 17.0504 17.0879 17.0879 17.1445 17.1445 17.2102 17.2102 17.4322 17.4322 17.7460 17.7460 17.9774 17.9774 20.0253 20.0253 20.9968 20.9968 21.2984 21.2984 21.5297 21.5297 22.9185 22.9185 26.2036 26.2036 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 0.9135 0.9135 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 0.3164 ( 6258 PWs) bands (ev): -73.6055 -73.6055 -73.6017 -73.6017 -39.3066 -39.3066 -39.2957 -39.2957 -37.6186 -37.6186 -37.5946 -37.5946 -37.5278 -37.5278 -37.5237 -37.5237 -4.1114 -4.1114 -4.1066 -4.1066 -4.0862 -4.0862 -4.0831 -4.0831 -3.1085 -3.1085 -3.0940 -3.0940 -3.0742 -3.0742 -3.0706 -3.0706 -3.0500 -3.0500 -3.0328 -3.0328 8.5851 8.5851 9.2944 9.2944 11.1850 11.1850 11.8765 11.8765 14.1333 14.1333 14.4738 14.4738 14.5345 14.5345 14.6077 14.6077 15.2061 15.2061 15.3212 15.3212 15.4767 15.4767 15.5233 15.5233 15.9168 15.9168 15.9529 15.9529 16.0237 16.0237 16.0807 16.0807 16.4907 16.4907 16.9228 16.9228 17.0269 17.0269 17.0579 17.0579 17.1150 17.1150 17.1820 17.1820 17.4945 17.4945 17.5598 17.5598 18.7219 18.7219 19.8742 19.8742 20.9799 20.9799 21.3765 21.3765 22.6416 22.6416 24.0922 24.0922 25.3352 25.3352 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 0.0000 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 ( 6217 PWs) bands (ev): -73.6085 -73.6085 -73.5973 -73.5973 -39.3193 -39.3193 -39.2835 -39.2835 -37.6448 -37.6448 -37.5666 -37.5666 -37.5320 -37.5320 -37.5189 -37.5189 -4.1257 -4.1257 -4.0977 -4.0977 -4.0937 -4.0937 -4.0836 -4.0836 -3.1142 -3.1142 -3.1053 -3.1053 -3.0816 -3.0816 -3.0733 -3.0733 -3.0574 -3.0574 -3.0136 -3.0136 6.4967 6.4967 10.2395 10.2395 12.5448 12.5448 13.2230 13.2230 13.3825 13.3825 13.9576 13.9576 14.7472 14.7472 14.8226 14.8226 15.0705 15.0705 15.1234 15.1234 15.3493 15.3493 15.4924 15.4924 15.9412 15.9412 16.1140 16.1140 16.1645 16.1645 16.6164 16.6164 16.7066 16.7066 16.9704 16.9704 17.0577 17.0577 17.2199 17.2199 17.5241 17.5241 17.7148 17.7148 17.9967 17.9967 18.1876 18.1876 18.4351 18.4351 20.9263 20.9263 21.2131 21.2131 21.3962 21.3962 22.4773 22.4773 23.0298 23.0298 24.0525 24.0525 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 0.9905 0.9905 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 0.2474 0.1582 ( 6239 PWs) bands (ev): -73.6079 -73.6079 -73.5986 -73.5986 -39.3157 -39.3157 -39.2868 -39.2868 -37.6376 -37.6376 -37.5745 -37.5745 -37.5308 -37.5308 -37.5202 -37.5202 -4.1217 -4.1217 -4.0974 -4.0974 -4.0951 -4.0951 -4.0825 -4.0825 -3.1144 -3.1144 -3.1014 -3.1014 -3.0828 -3.0828 -3.0684 -3.0684 -3.0530 -3.0530 -3.0204 -3.0204 6.7257 6.7257 9.6373 9.6373 12.3137 12.3137 13.3952 13.3952 13.8661 13.8661 13.9723 13.9723 14.5294 14.5294 14.6375 14.6375 15.1693 15.1693 15.2215 15.2215 15.3272 15.3272 15.5992 15.5992 15.9899 15.9899 16.0951 16.0951 16.2049 16.2049 16.5324 16.5324 16.6822 16.6822 17.0626 17.0626 17.1092 17.1092 17.2352 17.2352 17.3448 17.3448 17.5563 17.5563 18.2288 18.2288 18.4044 18.4044 18.7383 18.7383 19.8642 19.8642 20.8450 20.8450 22.3751 22.3751 22.6918 22.6918 23.1458 23.1458 24.3931 24.3931 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 0.0000 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 0.2474 0.3164 ( 6245 PWs) bands (ev): -73.6052 -73.6052 -73.6015 -73.6015 -39.3065 -39.3065 -39.2955 -39.2955 -37.6186 -37.6186 -37.5945 -37.5945 -37.5275 -37.5275 -37.5235 -37.5235 -4.1130 -4.1130 -4.1041 -4.1041 -4.0894 -4.0894 -4.0837 -4.0837 -3.1112 -3.1112 -3.1050 -3.1050 -3.0704 -3.0704 -3.0598 -3.0598 -3.0495 -3.0495 -3.0362 -3.0362 7.3986 7.3986 8.4482 8.4482 12.6075 12.6075 13.1490 13.1490 13.9399 13.9399 14.1929 14.1929 14.3861 14.3861 14.4809 14.4809 15.3088 15.3088 15.3372 15.3372 15.3573 15.3573 15.5367 15.5367 16.0492 16.0492 16.2858 16.2858 16.3532 16.3532 16.5206 16.5206 16.6098 16.6098 16.8799 16.8799 17.0781 17.0781 17.1575 17.1575 17.2218 17.2218 17.3342 17.3342 18.6880 18.6880 18.7750 18.7750 19.1978 19.1978 19.2284 19.2284 21.0223 21.0223 22.7686 22.7686 22.8947 22.8947 23.3019 23.3019 23.8976 23.8976 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 0.0000 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 ( 6257 PWs) bands (ev): -73.6095 -73.6095 -73.5976 -73.5976 -39.3194 -39.3194 -39.2838 -39.2838 -37.6449 -37.6449 -37.5669 -37.5669 -37.5324 -37.5324 -37.5191 -37.5191 -4.1190 -4.1190 -4.0997 -4.0997 -4.0939 -4.0939 -4.0873 -4.0873 -3.1156 -3.1156 -3.1069 -3.1069 -3.0779 -3.0779 -3.0704 -3.0704 -3.0498 -3.0498 -3.0207 -3.0207 7.4117 7.4117 9.8465 9.8465 12.2716 12.2716 13.2238 13.2238 13.3596 13.3596 14.1014 14.1014 14.5733 14.5733 15.0830 15.0830 15.1599 15.1599 15.2203 15.2203 15.3043 15.3043 15.6751 15.6751 15.8343 15.8343 15.9020 15.9020 16.1706 16.1706 16.3007 16.3007 16.4895 16.4895 16.7821 16.7821 16.8193 16.8193 17.1960 17.1960 17.2287 17.2287 17.4153 17.4153 17.4538 17.4538 17.7291 17.7291 18.1812 18.1812 19.9883 19.9883 20.2123 20.2123 21.1261 21.1261 22.2941 22.2941 23.3421 23.3421 24.9560 24.9560 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 0.9735 0.9735 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 0.1582 ( 6247 PWs) bands (ev): -73.6083 -73.6083 -73.5985 -73.5985 -39.3157 -39.3157 -39.2870 -39.2870 -37.6376 -37.6376 -37.5746 -37.5746 -37.5310 -37.5310 -37.5204 -37.5204 -4.1167 -4.1167 -4.1014 -4.1014 -4.0923 -4.0923 -4.0848 -4.0848 -3.1151 -3.1151 -3.0996 -3.0996 -3.0756 -3.0756 -3.0713 -3.0713 -3.0506 -3.0506 -3.0251 -3.0251 7.6277 7.6277 9.7515 9.7515 11.8455 11.8455 12.7692 12.7692 13.7897 13.7897 14.1567 14.1567 14.5108 14.5108 14.7302 14.7302 15.2151 15.2151 15.2947 15.2947 15.4008 15.4008 15.7142 15.7142 15.8783 15.8783 15.9711 15.9711 16.1196 16.1196 16.2209 16.2209 16.3371 16.3371 16.8600 16.8600 17.0530 17.0530 17.1262 17.1262 17.2034 17.2034 17.3762 17.3762 17.5452 17.5452 17.8800 17.8800 18.1978 18.1978 19.4850 19.4850 20.4618 20.4618 21.9699 21.9699 22.4820 22.4820 24.1202 24.1202 24.9249 24.9250 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 0.0006 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 k = 0.1429 0.4124 0.3164 ( 6247 PWs) bands (ev): -73.6054 -73.6054 -73.6014 -73.6014 -39.3065 -39.3065 -39.2956 -39.2956 -37.6186 -37.6186 -37.5946 -37.5946 -37.5277 -37.5277 -37.5236 -37.5236 -4.1125 -4.1125 -4.1049 -4.1049 -4.0872 -4.0872 -4.0830 -4.0830 -3.1080 -3.1080 -3.0976 -3.0976 -3.0714 -3.0714 -3.0672 -3.0672 -3.0512 -3.0512 -3.0354 -3.0354 8.2480 8.2480 9.1266 9.1266 11.7380 11.7380 12.3340 12.3340 13.7181 13.7181 14.1594 14.1594 14.4866 14.4866 14.5566 14.5566 15.2938 15.2938 15.3549 15.3549 15.4456 15.4456 15.5373 15.5373 15.9152 15.9152 15.9964 15.9964 16.1521 16.1521 16.2637 16.2637 16.4905 16.4905 16.8674 16.8674 16.9442 16.9442 17.0502 17.0502 17.1952 17.1952 17.2688 17.2688 17.7245 17.7245 17.9377 17.9377 18.3854 18.3854 18.9546 18.9546 21.6617 21.6617 22.8060 22.8060 23.1101 23.1101 24.6213 24.6213 25.0144 25.0144 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 0.9810 0.9810 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 0.5774-0.0000 ( 6249 PWs) bands (ev): -73.6097 -73.6097 -73.5971 -73.5971 -39.3193 -39.3193 -39.2839 -39.2839 -37.6448 -37.6448 -37.5670 -37.5670 -37.5325 -37.5325 -37.5191 -37.5191 -4.1148 -4.1148 -4.1035 -4.1035 -4.0933 -4.0933 -4.0880 -4.0880 -3.1160 -3.1160 -3.1079 -3.1079 -3.0796 -3.0796 -3.0648 -3.0648 -3.0480 -3.0480 -3.0231 -3.0231 8.3096 8.3096 9.1136 9.1136 11.8318 11.8318 13.5842 13.5842 13.9557 13.9557 13.9929 13.9929 14.1246 14.1246 15.1538 15.1538 15.2083 15.2083 15.2266 15.2266 15.4239 15.4239 15.7273 15.7273 15.8513 15.8513 15.8987 15.8987 15.9808 15.9808 16.2381 16.2381 16.3937 16.3937 16.6189 16.6189 16.6666 16.6666 17.0154 17.0154 17.1360 17.1360 17.3315 17.3315 17.3940 17.3940 17.8061 17.8061 17.8903 17.8903 19.5125 19.5125 19.8118 19.8118 21.0541 21.0541 22.2030 22.2030 23.1645 23.1645 25.9605 25.9605 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 0.1131 0.1131 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 k = 0.1429 0.5774 0.1582 ( 6256 PWs) bands (ev): -73.6088 -73.6088 -73.5983 -73.5983 -39.3157 -39.3157 -39.2872 -39.2872 -37.6376 -37.6376 -37.5748 -37.5748 -37.5312 -37.5312 -37.5203 -37.5203 -4.1141 -4.1141 -4.1032 -4.1032 -4.0918 -4.0918 -4.0855 -4.0855 -3.1160 -3.1160 -3.0975 -3.0975 -3.0782 -3.0782 -3.0654 -3.0654 -3.0532 -3.0532 -3.0257 -3.0257 8.4947 8.4947 9.2561 9.2561 11.6008 11.6008 12.9075 12.9075 13.2991 13.2991 14.3951 14.3951 14.4650 14.4650 14.8034 14.8034 15.2103 15.2103 15.2645 15.2645 15.5911 15.5911 15.7013 15.7013 15.8223 15.8223 15.9620 15.9620 16.0076 16.0076 16.0761 16.0761 16.2600 16.2600 16.8293 16.8293 16.8707 16.8707 17.0081 17.0081 17.1626 17.1626 17.3105 17.3105 17.3821 17.3821 17.6806 17.6806 17.9362 17.9362 19.6162 19.6162 20.3862 20.3862 21.4758 21.4758 22.3617 22.3617 23.9609 23.9609 25.0603 25.0603 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 0.9992 0.9992 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 0.3164 ( 6249 PWs) bands (ev): -73.6055 -73.6055 -73.6015 -73.6015 -39.3066 -39.3066 -39.2957 -39.2957 -37.6186 -37.6186 -37.5946 -37.5946 -37.5278 -37.5278 -37.5236 -37.5236 -4.1124 -4.1124 -4.1042 -4.1042 -4.0871 -4.0871 -4.0827 -4.0827 -3.1069 -3.1069 -3.0917 -3.0917 -3.0746 -3.0746 -3.0698 -3.0698 -3.0526 -3.0526 -3.0346 -3.0346 8.9870 8.9870 9.4089 9.4089 11.2076 11.2076 11.7615 11.7615 13.4976 13.4976 14.0919 14.0919 14.5612 14.5612 14.6453 14.6453 15.2871 15.2871 15.3424 15.3424 15.5011 15.5011 15.5842 15.5842 15.8624 15.8624 15.8915 15.8915 16.0251 16.0251 16.0642 16.0642 16.6172 16.6172 16.8857 16.8857 16.9243 16.9243 17.0090 17.0090 17.1543 17.1543 17.2245 17.2245 17.3941 17.3941 17.4775 17.4775 18.2762 18.2762 18.8908 18.8908 22.0343 22.0343 22.8635 22.8635 23.3035 23.3035 23.8863 23.8863 25.9063 25.9063 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 0.0000 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 = 0.2857 0.4949-0.0000 ( 6245 PWs) bands (ev): -73.6092 -73.6092 -73.5975 -73.5975 -39.3194 -39.3194 -39.2838 -39.2838 -37.6448 -37.6448 -37.5668 -37.5668 -37.5324 -37.5324 -37.5192 -37.5192 -4.1151 -4.1151 -4.1034 -4.1034 -4.0939 -4.0939 -4.0872 -4.0872 -3.1183 -3.1183 -3.1075 -3.1075 -3.0810 -3.0810 -3.0589 -3.0589 -3.0482 -3.0482 -3.0253 -3.0253 8.3760 8.3760 9.3328 9.3328 11.7543 11.7543 13.0937 13.0937 13.6660 13.6660 13.9564 13.9564 14.4223 14.4223 14.8557 14.8557 15.3658 15.3658 15.4689 15.4689 15.4818 15.4818 15.5737 15.5737 15.9678 15.9678 16.0326 16.0326 16.1316 16.1316 16.2585 16.2585 16.3232 16.3232 16.4480 16.4480 16.5963 16.5963 16.9433 16.9433 17.0944 17.0944 17.3737 17.3737 17.4476 17.4476 17.8025 17.8025 18.3333 18.3333 19.2492 19.2492 19.8428 19.8428 19.9854 19.9854 22.7329 22.7329 24.4671 24.4671 24.7823 24.7823 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 0.1429 0.1429 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 = 0.2857 0.4949 0.1582 ( 6258 PWs) bands (ev): -73.6089 -73.6089 -73.5983 -73.5983 -39.3157 -39.3157 -39.2872 -39.2872 -37.6376 -37.6376 -37.5748 -37.5748 -37.5312 -37.5312 -37.5203 -37.5203 -4.1143 -4.1143 -4.1027 -4.1027 -4.0922 -4.0922 -4.0852 -4.0852 -3.1146 -3.1146 -3.1008 -3.1008 -3.0798 -3.0798 -3.0602 -3.0602 -3.0507 -3.0507 -3.0300 -3.0300 8.5635 8.5635 9.4367 9.4367 11.9285 11.9285 12.3619 12.3619 13.1128 13.1128 14.2066 14.2066 14.5326 14.5326 14.5748 14.5748 15.3581 15.3581 15.4609 15.4609 15.4885 15.4885 15.5897 15.5897 15.9070 15.9070 15.9543 15.9543 16.0604 16.0604 16.2477 16.2477 16.3354 16.3354 16.6278 16.6278 16.7773 16.7773 17.0146 17.0146 17.0810 17.0810 17.3708 17.3708 17.4347 17.4347 17.7062 17.7062 18.2045 18.2045 18.6474 18.6474 20.6291 20.6291 21.3956 21.3956 23.6381 23.6381 24.6676 24.6676 24.9163 24.9163 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 0.9950 0.9950 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 = 0.2857 0.4949 0.3164 ( 6252 PWs) bands (ev): -73.6052 -73.6052 -73.6018 -73.6018 -39.3066 -39.3066 -39.2956 -39.2956 -37.6187 -37.6187 -37.5945 -37.5945 -37.5278 -37.5278 -37.5238 -37.5238 -4.1133 -4.1133 -4.1017 -4.1017 -4.0886 -4.0886 -4.0824 -4.0824 -3.1059 -3.1059 -3.0901 -3.0901 -3.0761 -3.0761 -3.0661 -3.0661 -3.0551 -3.0551 -3.0376 -3.0376 9.0586 9.0586 9.4979 9.4979 11.6548 11.6548 11.9336 11.9336 12.7779 12.7779 13.5466 13.5466 14.5884 14.5884 14.6376 14.6376 15.3699 15.3699 15.4362 15.4362 15.4592 15.4592 15.5421 15.5421 15.8120 15.8120 15.8574 15.8574 16.0692 16.0692 16.2047 16.2047 16.6794 16.6794 16.8153 16.8153 16.8647 16.8647 17.0233 17.0233 17.1328 17.1328 17.2558 17.2558 17.4375 17.4375 17.5486 17.5486 18.0845 18.0845 18.2448 18.2448 22.7011 22.7011 23.6937 23.6937 25.1225 25.1225 25.3058 25.3058 25.4239 25.4239 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 0.0000 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 the Fermi energy is 17.7781 ev ! total energy = -1089.01897008 Ry Harris-Foulkes estimate = -1089.01897008 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -367.32548725 Ry hartree contribution = 265.98276032 Ry xc contribution = -238.65221139 Ry ewald contribution = -749.02390736 Ry smearing contrib. (-TS) = -0.00012441 Ry convergence has been achieved in 12 iterations Writing output data file CoNiSn.save init_run : 2.20s CPU 2.51s WALL ( 1 calls) electrons : 73.96s CPU 75.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 2.04s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 63.18s CPU 64.50s WALL ( 12 calls) sum_band : 9.69s CPU 9.85s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.04s WALL ( 13 calls) newd : 1.08s CPU 1.10s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.24s WALL ( 600 calls) cegterg : 60.00s CPU 60.81s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.41s CPU 1.41s WALL ( 288 calls) addusdens : 0.46s CPU 0.46s WALL ( 12 calls) Called by *egterg: h_psi : 37.78s CPU 38.48s WALL ( 1009 calls) s_psi : 2.70s CPU 2.71s WALL ( 1009 calls) g_psi : 0.09s CPU 0.09s WALL ( 697 calls) cdiaghg : 13.14s CPU 13.35s WALL ( 985 calls) cegterg:over : 2.80s CPU 2.74s WALL ( 697 calls) cegterg:upda : 1.89s CPU 1.90s WALL ( 697 calls) cegterg:last : 0.89s CPU 0.87s WALL ( 288 calls) cdiaghg:chol : 0.82s CPU 0.80s WALL ( 985 calls) cdiaghg:inve : 0.53s CPU 0.57s WALL ( 985 calls) cdiaghg:para : 0.96s CPU 1.02s WALL ( 1970 calls) Called by h_psi: h_psi:vloc : 30.98s CPU 31.48s WALL ( 1009 calls) h_psi:vnl : 6.67s CPU 6.86s WALL ( 1009 calls) add_vuspsi : 3.70s CPU 3.81s WALL ( 1009 calls) General routines calbec : 4.15s CPU 4.25s WALL ( 1297 calls) fft : 0.06s CPU 0.06s WALL ( 243 calls) fftw : 35.12s CPU 35.88s WALL ( 340008 calls) Parallel routines fft_scatter : 11.76s CPU 11.94s WALL ( 340251 calls) PWSCF : 1m20.51s CPU 1m24.91s WALL This run was terminated on: 17:19:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=