Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:20 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 30 23 6 1007 674 104 Max 32 24 8 1010 689 107 Sum 1099 847 253 36295 24481 3803 bravais-lattice index = 14 lattice parameter (alat) = 7.9822 a.u. unit-cell volume = 544.5175 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 7.982203 celldm(2)= 1.000000 celldm(3)= 1.236269 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 1.236269 ) 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 0.808885 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 Fe 8.00 55.84500 Fe( 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 ) ( -0.6181345 ) 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 ) ( 0.6181345 ) 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 ) ( -0.6181345 ) 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 ) ( -0.6181345 ) 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 ) ( 0.6181345 ) 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 ) ( 0.6181345 ) 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 ) ( 0.6181345 ) 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 ) ( -0.6181345 ) 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 ) ( 0.6181345 ) 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 ) ( 0.6181345 ) 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 ) ( -0.6181345 ) 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 ) ( -0.6181345 ) 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 0.1617771), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3235542), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1617771), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3235542), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1617771), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3235542), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1617771), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3235542), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1617771), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3235542), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1617771), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3235542), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1617771), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3235542), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1617771), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3235542), 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: 36295 G-vectors FFT dimensions: ( 45, 45, 50) Smooth grid: 24481 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 170, 72) NL pseudopotentials 0.26 Mb ( 85, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1009) G-vector shells 0.00 Mb ( 431) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 170, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.45 Mb ( 204, 2, 72) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 59.99567, renormalised to 60.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 29.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.8 secs total energy = -569.76431199 Ry Harris-Foulkes estimate = -570.58258412 Ry estimated scf accuracy < 0.95770725 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 4.5 total cpu time spent up to now is 12.2 secs total energy = -568.55994886 Ry Harris-Foulkes estimate = -576.65647509 Ry estimated scf accuracy < 55.76309801 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 4.0 total cpu time spent up to now is 17.2 secs total energy = -570.33650367 Ry Harris-Foulkes estimate = -570.59005179 Ry estimated scf accuracy < 1.64579022 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 2.2 total cpu time spent up to now is 20.1 secs total energy = -570.45877275 Ry Harris-Foulkes estimate = -570.73454724 Ry estimated scf accuracy < 5.57757222 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 1.2 total cpu time spent up to now is 22.6 secs total energy = -570.52295629 Ry Harris-Foulkes estimate = -570.55543585 Ry estimated scf accuracy < 0.41640466 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 25.2 secs total energy = -570.54438491 Ry Harris-Foulkes estimate = -570.54379304 Ry estimated scf accuracy < 0.02125308 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-05, avg # of iterations = 3.8 total cpu time spent up to now is 28.8 secs total energy = -570.54197603 Ry Harris-Foulkes estimate = -570.54816813 Ry estimated scf accuracy < 0.12551627 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 31.3 secs total energy = -570.54509433 Ry Harris-Foulkes estimate = -570.54510334 Ry estimated scf accuracy < 0.00017479 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 4.8 total cpu time spent up to now is 36.1 secs total energy = -570.54518623 Ry Harris-Foulkes estimate = -570.54520412 Ry estimated scf accuracy < 0.00013876 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 1.0 total cpu time spent up to now is 38.6 secs total energy = -570.54518521 Ry Harris-Foulkes estimate = -570.54520369 Ry estimated scf accuracy < 0.00044271 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 1.0 total cpu time spent up to now is 41.1 secs total energy = -570.54519025 Ry Harris-Foulkes estimate = -570.54518894 Ry estimated scf accuracy < 0.00012003 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 43.6 secs total energy = -570.54517894 Ry Harris-Foulkes estimate = -570.54519207 Ry estimated scf accuracy < 0.00031538 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 46.2 secs total energy = -570.54518260 Ry Harris-Foulkes estimate = -570.54518351 Ry estimated scf accuracy < 0.00002022 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 48.7 secs total energy = -570.54518308 Ry Harris-Foulkes estimate = -570.54518303 Ry estimated scf accuracy < 0.00000145 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 3.4 total cpu time spent up to now is 51.9 secs total energy = -570.54518316 Ry Harris-Foulkes estimate = -570.54518322 Ry estimated scf accuracy < 0.00000270 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 1.0 total cpu time spent up to now is 54.4 secs total energy = -570.54518312 Ry Harris-Foulkes estimate = -570.54518319 Ry estimated scf accuracy < 0.00000105 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 1.0 total cpu time spent up to now is 56.9 secs total energy = -570.54518316 Ry Harris-Foulkes estimate = -570.54518317 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-11, avg # of iterations = 4.2 total cpu time spent up to now is 61.2 secs total energy = -570.54518318 Ry Harris-Foulkes estimate = -570.54518318 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-11, avg # of iterations = 1.0 total cpu time spent up to now is 63.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3051 PWs) bands (ev): -6.4195 -6.4195 -6.3914 -6.3914 -6.3764 -6.3764 -6.3716 -6.3716 -5.4036 -5.4036 -5.3862 -5.3862 -5.3713 -5.3713 -5.3651 -5.3651 -5.3644 -5.3644 -5.2945 -5.2945 3.7822 3.7822 8.0762 8.0762 9.8974 9.8974 11.3786 11.3786 11.5184 11.5184 12.6828 12.6828 12.7714 12.7714 12.7905 12.7905 13.0576 13.0576 13.0576 13.0576 13.2378 13.2378 13.2464 13.2464 14.5904 14.5904 14.6539 14.6539 14.8719 14.8719 15.1952 15.1952 15.2170 15.2170 15.3004 15.3004 15.3537 15.3537 15.5136 15.5136 15.9234 15.9234 15.9442 15.9442 16.6379 16.6379 18.7772 18.7772 19.0192 19.0192 19.0382 19.0382 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 0.9987 0.9987 0.9937 0.9937 0.2560 0.2560 0.0068 0.0068 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 0.1618 ( 3076 PWs) bands (ev): -6.4132 -6.4132 -6.3897 -6.3897 -6.3780 -6.3780 -6.3737 -6.3737 -5.4034 -5.4034 -5.3849 -5.3849 -5.3768 -5.3768 -5.3582 -5.3582 -5.3516 -5.3516 -5.3026 -5.3026 4.0157 4.0157 7.1423 7.1423 10.7120 10.7120 11.4409 11.4409 11.5710 11.5710 12.3534 12.3534 12.4490 12.4490 12.8575 12.8575 13.2629 13.2629 13.2660 13.2660 13.2677 13.2677 13.2726 13.2726 14.6557 14.6557 14.7262 14.7262 14.7765 14.7765 15.1959 15.1959 15.2069 15.2069 15.3090 15.3090 15.3420 15.3420 15.3910 15.3910 15.8292 15.8292 15.8380 15.8380 17.1482 17.1482 18.7906 18.7906 18.8608 18.8608 19.0989 19.0989 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 0.9987 0.9987 0.9970 0.9970 0.1547 0.1547 0.0159 0.0159 0.0004 0.0004 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 0.3236 ( 3052 PWs) bands (ev): -6.3986 -6.3986 -6.3850 -6.3850 -6.3850 -6.3850 -6.3789 -6.3789 -5.4015 -5.4015 -5.3959 -5.3959 -5.3528 -5.3528 -5.3471 -5.3471 -5.3433 -5.3433 -5.3244 -5.3244 4.7040 4.7040 5.7959 5.7959 11.5755 11.5755 11.7411 11.7411 11.8705 11.8705 11.9206 11.9206 12.0432 12.0432 12.6791 12.6791 13.3313 13.3313 13.3427 13.3427 13.3728 13.3728 13.3843 13.3843 14.4862 14.4862 14.8960 14.8960 15.0383 15.0383 15.0498 15.0498 15.1762 15.1762 15.2003 15.2003 15.3670 15.3670 15.3693 15.3693 15.5662 15.5662 15.5875 15.5875 18.1485 18.1485 18.4494 18.4494 19.3436 19.3436 19.4608 19.4608 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 0.9997 0.9997 0.9982 0.9982 0.0026 0.0026 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3039 PWs) bands (ev): -6.4169 -6.4169 -6.3908 -6.3908 -6.3779 -6.3779 -6.3736 -6.3736 -5.4024 -5.4024 -5.3886 -5.3886 -5.3725 -5.3725 -5.3648 -5.3648 -5.3583 -5.3583 -5.2986 -5.2986 4.0171 4.0171 8.0564 8.0564 10.0958 10.0958 11.3288 11.3288 11.5856 11.5856 12.0379 12.0379 12.7625 12.7625 12.9962 12.9962 13.0670 13.0670 13.1326 13.1326 13.2491 13.2491 13.2604 13.2604 14.5425 14.5425 14.6193 14.6193 14.8056 14.8056 15.1301 15.1301 15.1683 15.1683 15.2016 15.2016 15.2069 15.2069 15.6258 15.6258 15.8443 15.8443 15.9134 15.9134 16.5379 16.5379 17.1459 17.1459 17.4792 17.4792 18.8299 18.8299 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 0.9998 0.9998 0.9980 0.9980 0.9970 0.9970 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 0.1618 ( 3038 PWs) bands (ev): -6.4112 -6.4112 -6.3889 -6.3889 -6.3809 -6.3809 -6.3736 -6.3736 -5.4022 -5.4022 -5.3866 -5.3866 -5.3745 -5.3745 -5.3591 -5.3591 -5.3495 -5.3495 -5.3060 -5.3060 4.2487 4.2487 7.2719 7.2719 10.4778 10.4778 11.5694 11.5694 11.7090 11.7090 11.9616 11.9616 12.4666 12.4666 12.7730 12.7730 13.1819 13.1819 13.2574 13.2574 13.3431 13.3431 13.4766 13.4766 14.5548 14.5548 14.6244 14.6244 14.6824 14.6824 15.1240 15.1240 15.1754 15.1754 15.1895 15.1895 15.2191 15.2191 15.5184 15.5184 15.7184 15.7184 15.8121 15.8121 17.0819 17.0819 17.2713 17.2713 17.6753 17.6753 18.3578 18.3578 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 0.9997 0.9997 0.9992 0.9992 0.9927 0.9927 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 0.3236 ( 3059 PWs) bands (ev): -6.3989 -6.3989 -6.3880 -6.3880 -6.3835 -6.3835 -6.3769 -6.3769 -5.3997 -5.3997 -5.3943 -5.3943 -5.3561 -5.3561 -5.3481 -5.3481 -5.3423 -5.3423 -5.3254 -5.3254 4.9291 4.9291 5.9983 5.9983 11.0270 11.0270 11.5677 11.5677 11.7720 11.7720 12.0714 12.0714 12.2288 12.2288 12.5986 12.5986 13.3513 13.3513 13.3677 13.3677 13.4234 13.4234 13.5271 13.5271 14.4707 14.4707 14.6897 14.6897 14.9032 14.9032 15.0242 15.0242 15.0780 15.0780 15.0926 15.0926 15.3213 15.3213 15.3385 15.3385 15.4616 15.4616 15.5737 15.5737 17.5155 17.5155 17.7941 17.7941 18.2234 18.2234 18.5243 18.5243 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 0.0690 0.0690 0.0205 0.0205 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 ( 3057 PWs) bands (ev): -6.4107 -6.4107 -6.3895 -6.3895 -6.3817 -6.3817 -6.3781 -6.3781 -5.4012 -5.4012 -5.3923 -5.3923 -5.3712 -5.3712 -5.3647 -5.3647 -5.3485 -5.3485 -5.3071 -5.3071 4.6977 4.6977 7.8520 7.8520 10.4989 10.4989 10.6802 10.6802 11.7550 11.7550 11.9127 11.9127 12.7455 12.7455 12.8501 12.8501 12.9804 12.9804 13.2907 13.2907 13.3405 13.3405 13.5381 13.5381 14.3700 14.3700 14.5089 14.5089 14.6001 14.6001 14.7998 14.7998 15.0205 15.0205 15.0943 15.0943 15.1506 15.1506 15.5677 15.5677 15.6850 15.6850 15.8542 15.8542 15.8890 15.8890 16.1969 16.1969 16.3091 16.3091 18.3304 18.3304 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 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 0.1618 ( 3048 PWs) bands (ev): -6.4068 -6.4068 -6.3872 -6.3872 -6.3857 -6.3857 -6.3753 -6.3753 -5.4011 -5.4011 -5.3865 -5.3865 -5.3709 -5.3709 -5.3623 -5.3623 -5.3453 -5.3453 -5.3126 -5.3126 4.9215 4.9215 7.5031 7.5031 9.9237 9.9237 11.0448 11.0448 11.8955 11.8955 12.1274 12.1274 12.5066 12.5066 12.6234 12.6234 13.1020 13.1020 13.2704 13.2704 13.5230 13.5230 13.7517 13.7517 14.3027 14.3027 14.4455 14.4455 14.4984 14.4984 14.8144 14.8144 14.9164 14.9164 15.1190 15.1190 15.1573 15.1573 15.4123 15.4123 15.5592 15.5592 15.6866 15.6866 16.0489 16.0489 16.5394 16.5394 16.5949 16.5949 17.9129 17.9129 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3236 ( 3058 PWs) bands (ev): -6.3989 -6.3989 -6.3917 -6.3917 -6.3808 -6.3808 -6.3754 -6.3754 -5.3961 -5.3961 -5.3890 -5.3890 -5.3615 -5.3615 -5.3544 -5.3544 -5.3405 -5.3405 -5.3264 -5.3264 5.5709 5.5709 6.5455 6.5455 10.0695 10.0695 10.6753 10.6753 12.0290 12.0290 12.2534 12.2534 12.3210 12.3210 12.5232 12.5232 13.3599 13.3599 13.3965 13.3965 13.5447 13.5447 13.7487 13.7487 14.2751 14.2751 14.3827 14.3827 14.6420 14.6420 14.7783 14.7783 14.8372 14.8372 15.0056 15.0056 15.1755 15.1755 15.2812 15.2812 15.3293 15.3293 15.4201 15.4201 16.3206 16.3206 16.5707 16.5707 17.2626 17.2626 18.2867 18.2867 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 0.9997 0.9997 0.5843 0.5843 0.0396 0.0396 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3050 PWs) bands (ev): -6.4045 -6.4045 -6.3910 -6.3910 -6.3839 -6.3839 -6.3816 -6.3816 -5.4008 -5.4008 -5.3948 -5.3948 -5.3711 -5.3711 -5.3638 -5.3638 -5.3410 -5.3410 -5.3133 -5.3133 5.6919 5.6919 7.1437 7.1437 9.7579 9.7579 11.4496 11.4496 12.0918 12.0918 12.2677 12.2677 12.3518 12.3518 12.7261 12.7261 12.7810 12.7810 13.3956 13.3956 13.6116 13.6116 13.7076 13.7076 14.1189 14.1189 14.2694 14.2694 14.4045 14.4045 14.4850 14.4850 14.8745 14.8745 15.0849 15.0849 15.1752 15.1752 15.3245 15.3245 15.3629 15.3629 15.4054 15.4054 15.5825 15.5825 15.8909 15.8909 16.0511 16.0511 17.7300 17.7300 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 0.9997 0.9997 0.0554 0.0554 0.0035 0.0035 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1618 ( 3076 PWs) bands (ev): -6.4028 -6.4028 -6.3896 -6.3896 -6.3855 -6.3855 -6.3775 -6.3775 -5.4018 -5.4018 -5.3827 -5.3827 -5.3696 -5.3696 -5.3654 -5.3654 -5.3434 -5.3434 -5.3160 -5.3160 5.8930 5.8930 7.2209 7.2209 9.4152 9.4152 10.7696 10.7696 11.9027 11.9027 12.2995 12.2995 12.6508 12.6508 12.6844 12.6844 13.0010 13.0010 13.3060 13.3060 13.8008 13.8008 13.8348 13.8348 14.0025 14.0025 14.1515 14.1515 14.4206 14.4206 14.5014 14.5014 14.7782 14.7782 15.0354 15.0354 15.1686 15.1686 15.2299 15.2299 15.3139 15.3139 15.3518 15.3518 15.7266 15.7266 15.9658 15.9658 16.1613 16.1613 18.2018 18.2018 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 0.9998 0.9998 0.9839 0.9839 0.1133 0.1133 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3236 ( 3059 PWs) bands (ev): -6.3985 -6.3985 -6.3936 -6.3936 -6.3790 -6.3790 -6.3753 -6.3753 -5.3932 -5.3932 -5.3811 -5.3811 -5.3662 -5.3662 -5.3629 -5.3629 -5.3406 -5.3406 -5.3257 -5.3257 6.4479 6.4479 7.0884 7.0884 9.1284 9.1284 9.7666 9.7666 12.0582 12.0582 12.3344 12.3344 12.4667 12.4667 12.5698 12.5698 13.3212 13.3212 13.4269 13.4269 13.6859 13.6859 13.7144 13.7144 14.0554 14.0554 14.2127 14.2127 14.3912 14.3912 14.6124 14.6124 14.8160 14.8160 14.9657 14.9657 15.0654 15.0654 15.1410 15.1410 15.2355 15.2355 15.3015 15.3015 15.7545 15.7545 15.8605 15.8605 16.8771 16.8771 17.9538 17.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9759 0.9759 0.2408 0.2408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3055 PWs) bands (ev): -6.4126 -6.4126 -6.3898 -6.3898 -6.3807 -6.3807 -6.3767 -6.3767 -5.4019 -5.4019 -5.3910 -5.3910 -5.3697 -5.3697 -5.3671 -5.3671 -5.3504 -5.3504 -5.3049 -5.3049 4.4757 4.4757 7.9565 7.9565 10.4722 10.4722 11.1590 11.1590 11.2158 11.2158 11.8530 11.8530 12.7648 12.7648 12.8832 12.8832 13.1931 13.1931 13.2183 13.2183 13.2458 13.2458 13.4613 13.4613 14.4463 14.4463 14.5282 14.5282 14.6347 14.6347 14.9783 14.9783 15.0435 15.0435 15.1327 15.1327 15.1607 15.1607 15.6057 15.6057 15.6898 15.6898 15.9073 15.9073 16.2277 16.2277 16.3124 16.3124 16.4205 16.4205 18.7123 18.7123 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 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 k = 0.1429 0.2474 0.1618 ( 3045 PWs) bands (ev): -6.4081 -6.4081 -6.3878 -6.3878 -6.3843 -6.3843 -6.3747 -6.3747 -5.4008 -5.4008 -5.3880 -5.3880 -5.3705 -5.3705 -5.3621 -5.3621 -5.3458 -5.3458 -5.3112 -5.3112 4.7024 4.7024 7.4610 7.4610 10.1814 10.1814 11.2047 11.2047 11.7673 11.7673 11.9333 11.9333 12.5193 12.5193 12.6394 12.6394 13.1930 13.1930 13.2629 13.2629 13.4464 13.4464 13.6941 13.6941 14.3621 14.3621 14.4392 14.4392 14.6186 14.6186 14.9229 14.9229 15.0024 15.0024 15.1198 15.1198 15.2106 15.2106 15.4943 15.4943 15.5324 15.5324 15.7476 15.7476 16.4277 16.4277 16.5250 16.5250 16.9331 16.9331 17.8357 17.8357 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 0.9961 0.9961 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 0.3236 ( 3062 PWs) bands (ev): -6.3991 -6.3991 -6.3907 -6.3907 -6.3815 -6.3815 -6.3756 -6.3756 -5.3968 -5.3968 -5.3912 -5.3912 -5.3596 -5.3596 -5.3524 -5.3524 -5.3409 -5.3409 -5.3266 -5.3266 5.3637 5.3637 6.3757 6.3757 10.4287 10.4287 10.9775 10.9775 11.8120 11.8120 12.1140 12.1140 12.4163 12.4163 12.4955 12.4955 13.3833 13.3833 13.3910 13.3910 13.5035 13.5035 13.7027 13.7027 14.3389 14.3389 14.4384 14.4384 14.7347 14.7347 14.8963 14.8963 14.9260 14.9260 14.9721 14.9721 15.2661 15.2661 15.2752 15.2752 15.3003 15.3003 15.5019 15.5019 16.8531 16.8531 16.9014 16.9014 17.2864 17.2864 17.3559 17.3559 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 0.8106 0.8106 0.6867 0.6867 0.2576 0.2576 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 ( 3066 PWs) bands (ev): -6.4066 -6.4066 -6.3898 -6.3898 -6.3847 -6.3847 -6.3796 -6.3796 -5.4028 -5.4028 -5.3931 -5.3931 -5.3718 -5.3718 -5.3621 -5.3621 -5.3430 -5.3430 -5.3122 -5.3122 5.3299 5.3299 7.5498 7.5498 10.0941 10.0941 11.1374 11.1374 11.3042 11.3042 11.9864 11.9864 12.5839 12.5839 13.0503 13.0503 13.1691 13.1691 13.3672 13.3672 13.4182 13.4182 13.6297 13.6297 14.2261 14.2261 14.3453 14.3453 14.3765 14.3765 14.7244 14.7244 14.9104 14.9104 15.0688 15.0688 15.1711 15.1711 15.3654 15.3654 15.4359 15.4359 15.5180 15.5180 15.5685 15.5685 15.9534 15.9534 16.2835 16.2835 18.0619 18.0619 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 0.9998 0.9998 0.0029 0.0029 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 0.1618 ( 3065 PWs) bands (ev): -6.4041 -6.4041 -6.3891 -6.3891 -6.3854 -6.3854 -6.3768 -6.3768 -5.4007 -5.4007 -5.3871 -5.3871 -5.3689 -5.3689 -5.3633 -5.3633 -5.3426 -5.3426 -5.3166 -5.3166 5.5423 5.5423 7.4819 7.4819 9.7838 9.7838 10.5802 10.5802 11.6469 11.6469 12.1219 12.1219 12.4739 12.4739 12.7459 12.7459 13.2461 13.2461 13.3632 13.3632 13.6392 13.6392 13.8192 13.8192 14.1290 14.1290 14.1764 14.1764 14.4785 14.4785 14.6861 14.6861 14.7999 14.7999 15.0792 15.0792 15.1415 15.1415 15.2699 15.2699 15.3743 15.3743 15.4755 15.4755 15.7642 15.7642 16.0519 16.0519 16.4118 16.4118 17.5785 17.5785 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 0.7634 0.7634 0.0015 0.0015 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 0.3236 ( 3056 PWs) bands (ev): -6.3995 -6.3995 -6.3917 -6.3917 -6.3800 -6.3800 -6.3753 -6.3753 -5.3928 -5.3928 -5.3851 -5.3851 -5.3635 -5.3635 -5.3597 -5.3597 -5.3413 -5.3413 -5.3272 -5.3272 6.1448 6.1448 6.9627 6.9627 9.6311 9.6311 10.1766 10.1766 11.5412 11.5412 12.0169 12.0169 12.4916 12.4916 12.5960 12.5960 13.4322 13.4322 13.4525 13.4525 13.6307 13.6307 13.7861 13.7861 14.0863 14.0863 14.1648 14.1648 14.5857 14.5857 14.7074 14.7074 14.8085 14.8085 14.9773 14.9773 15.0976 15.0976 15.1503 15.1503 15.2658 15.2658 15.3037 15.3037 15.9888 15.9888 16.2135 16.2135 16.5674 16.5674 17.1086 17.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8137 0.8137 0.2128 0.2128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3068 PWs) bands (ev): -6.4032 -6.4032 -6.3917 -6.3917 -6.3863 -6.3863 -6.3800 -6.3800 -5.4033 -5.4033 -5.3941 -5.3941 -5.3738 -5.3738 -5.3584 -5.3584 -5.3400 -5.3400 -5.3153 -5.3153 6.1528 6.1528 6.8937 6.8937 9.6344 9.6344 11.4746 11.4746 11.8898 11.8898 11.9328 11.9328 12.0761 12.0761 13.1357 13.1357 13.2192 13.2192 13.3827 13.3827 13.5087 13.5087 13.7596 13.7596 14.1076 14.1076 14.2814 14.2814 14.3252 14.3252 14.4768 14.4768 14.8541 14.8541 15.0276 15.0276 15.1859 15.1859 15.2232 15.2232 15.2388 15.2388 15.2775 15.2775 15.4047 15.4047 15.9934 15.9934 16.1944 16.1944 17.7005 17.7005 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 0.9994 0.9994 0.9901 0.9901 0.9695 0.9695 0.6499 0.6499 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1618 ( 3049 PWs) bands (ev): -6.4021 -6.4021 -6.3902 -6.3902 -6.3856 -6.3856 -6.3776 -6.3776 -5.4012 -5.4012 -5.3851 -5.3851 -5.3725 -5.3725 -5.3597 -5.3597 -5.3427 -5.3427 -5.3183 -5.3183 6.3334 6.3334 7.0267 7.0267 9.4789 9.4789 10.8196 10.8196 11.1482 11.1482 12.3534 12.3534 12.3833 12.3833 12.8532 12.8532 13.2324 13.2324 13.3901 13.3901 13.8080 13.8080 13.8536 13.8536 14.0159 14.0159 14.0824 14.0824 14.4071 14.4071 14.4872 14.4872 14.8132 14.8132 15.0264 15.0264 15.1229 15.1229 15.1741 15.1741 15.2247 15.2247 15.3041 15.3041 15.6039 15.6039 15.8792 15.8792 16.1850 16.1850 17.6658 17.6658 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 0.9997 0.9997 0.9889 0.9889 0.2073 0.2073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3236 ( 3062 PWs) bands (ev): -6.3999 -6.3999 -6.3913 -6.3913 -6.3799 -6.3799 -6.3752 -6.3752 -5.3911 -5.3911 -5.3798 -5.3798 -5.3673 -5.3673 -5.3634 -5.3634 -5.3420 -5.3420 -5.3270 -5.3270 6.8020 6.8020 7.1724 7.1724 9.1713 9.1713 9.6920 9.6920 11.3076 11.3076 11.9297 11.9297 12.5564 12.5564 12.6783 12.6783 13.4716 13.4716 13.4874 13.4874 13.6987 13.6987 13.8021 13.8021 13.9799 13.9799 14.0392 14.0392 14.5006 14.5006 14.5609 14.5609 14.9112 14.9112 14.9786 14.9786 14.9945 14.9945 15.1885 15.1885 15.2055 15.2055 15.2673 15.2673 15.7229 15.7229 15.7270 15.7270 16.4880 16.4880 17.0622 17.0622 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 0.9992 0.9992 0.9973 0.9973 0.7963 0.7963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3067 PWs) bands (ev): -6.4033 -6.4033 -6.3913 -6.3913 -6.3880 -6.3880 -6.3787 -6.3787 -5.4053 -5.4053 -5.3936 -5.3936 -5.3756 -5.3756 -5.3529 -5.3529 -5.3414 -5.3414 -5.3163 -5.3163 6.2151 6.2151 7.0769 7.0769 9.5156 9.5156 11.0846 11.0846 11.5909 11.5909 11.8942 11.8942 12.4053 12.4053 12.9716 12.9716 13.3415 13.3415 13.6020 13.6020 13.6053 13.6053 13.6851 13.6851 14.1902 14.1902 14.2675 14.2675 14.3358 14.3358 14.6740 14.6740 14.7805 14.7805 14.9613 14.9613 15.0743 15.0743 15.1387 15.1387 15.1614 15.1614 15.2857 15.2857 15.3769 15.3769 15.9755 15.9755 16.5781 16.5781 17.3689 17.3689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5025 0.5025 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1618 ( 3062 PWs) bands (ev): -6.4022 -6.4022 -6.3900 -6.3900 -6.3861 -6.3861 -6.3772 -6.3772 -5.4001 -5.4001 -5.3878 -5.3878 -5.3745 -5.3745 -5.3548 -5.3548 -5.3419 -5.3419 -5.3208 -5.3208 6.3972 6.3972 7.1775 7.1775 9.6963 9.6963 10.3502 10.3502 11.0321 11.0321 12.1300 12.1300 12.5310 12.5310 12.5925 12.5925 13.3909 13.3909 13.6222 13.6222 13.6700 13.6700 13.7920 13.7920 14.1014 14.1014 14.1709 14.1709 14.3869 14.3869 14.6573 14.6573 14.7719 14.7719 14.9671 14.9671 15.0837 15.0837 15.1699 15.1699 15.2176 15.2176 15.3211 15.3211 15.4544 15.4544 15.8925 15.8925 16.4447 16.4447 16.8294 16.8294 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 0.9998 0.9998 0.9934 0.9934 0.0698 0.0698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3236 ( 3057 PWs) bands (ev): -6.4010 -6.4010 -6.3883 -6.3883 -6.3818 -6.3818 -6.3751 -6.3751 -5.3893 -5.3893 -5.3797 -5.3797 -5.3695 -5.3695 -5.3606 -5.3606 -5.3433 -5.3433 -5.3289 -5.3289 6.8663 6.8663 7.2501 7.2501 9.6411 9.6411 9.8352 9.8352 10.5934 10.5934 11.3540 11.3540 12.6336 12.6336 12.6838 12.6838 13.5263 13.5263 13.6135 13.6135 13.6721 13.6721 13.7241 13.7241 14.0045 14.0045 14.0567 14.0567 14.4988 14.4988 14.6429 14.6429 14.8769 14.8769 15.0104 15.0104 15.1018 15.1018 15.1350 15.1350 15.1957 15.1957 15.3298 15.3298 15.6482 15.6482 15.7915 15.7915 16.3251 16.3251 16.4679 16.4679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0380 0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.2859 ev ! total energy = -570.54518317 Ry Harris-Foulkes estimate = -570.54518318 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.70144319 Ry hartree contribution = 92.08849190 Ry xc contribution = -220.00100998 Ry ewald contribution = -400.93025357 Ry smearing contrib. (-TS) = -0.00096832 Ry convergence has been achieved in 19 iterations Writing output data file Fe2Sn.save init_run : 1.73s CPU 1.82s WALL ( 1 calls) electrons : 58.78s CPU 59.86s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.31s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 47.70s CPU 48.58s WALL ( 19 calls) sum_band : 9.50s CPU 9.65s WALL ( 19 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 20 calls) v_h : 0.01s CPU 0.00s WALL ( 20 calls) v_xc : 0.05s CPU 0.05s WALL ( 20 calls) newd : 1.50s CPU 1.52s WALL ( 20 calls) mix_rho : 0.04s CPU 0.04s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.13s WALL ( 936 calls) cegterg : 45.34s CPU 45.97s WALL ( 456 calls) Called by sum_band: sum_band:bec : 3.15s CPU 3.03s WALL ( 456 calls) addusdens : 0.53s CPU 0.53s WALL ( 19 calls) Called by *egterg: h_psi : 28.26s CPU 28.76s WALL ( 1443 calls) s_psi : 2.76s CPU 2.90s WALL ( 1443 calls) g_psi : 0.03s CPU 0.05s WALL ( 963 calls) cdiaghg : 11.56s CPU 11.60s WALL ( 1419 calls) cegterg:over : 1.42s CPU 1.35s WALL ( 963 calls) cegterg:upda : 0.85s CPU 0.91s WALL ( 963 calls) cegterg:last : 0.40s CPU 0.42s WALL ( 456 calls) cdiaghg:chol : 0.62s CPU 0.68s WALL ( 1419 calls) cdiaghg:inve : 0.44s CPU 0.43s WALL ( 1419 calls) cdiaghg:para : 0.76s CPU 0.78s WALL ( 2838 calls) Called by h_psi: h_psi:vloc : 22.09s CPU 22.66s WALL ( 1443 calls) h_psi:vnl : 6.11s CPU 6.04s WALL ( 1443 calls) add_vuspsi : 3.46s CPU 3.43s WALL ( 1443 calls) General routines calbec : 3.65s CPU 3.59s WALL ( 1899 calls) fft : 0.13s CPU 0.13s WALL ( 604 calls) ffts : 0.02s CPU 0.02s WALL ( 156 calls) fftw : 24.94s CPU 25.68s WALL ( 381288 calls) interpolate : 0.05s CPU 0.05s WALL ( 156 calls) Parallel routines fft_scatter : 10.09s CPU 10.32s WALL ( 382048 calls) PWSCF : 1m 3.40s CPU 1m 5.93s WALL This run was terminated on: 18:13:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=