Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:23:51 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 12 8 2 1220 696 102 Max 13 9 3 1241 725 131 Sum 913 637 187 88647 51157 8257 bravais-lattice index = 14 lattice parameter (alat) = 7.3756 a.u. unit-cell volume = 1391.8561 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 242.0000 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)= 7.375601 celldm(2)= 1.000000 celldm(3)= 4.005637 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 4.005637 ) 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 0.249648 ) PseudoPot. # 1 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 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. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Ni 10.00 58.69340 Ni( 1.00) Sb 5.00 121.76000 Sb( 1.00) Te 6.00 127.60000 Te( 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 ) ( -2.0028183 ) 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 ) ( 2.0028183 ) 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 ) ( -2.0028183 ) 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 ) ( -2.0028183 ) 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 ) ( 2.0028183 ) 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 ) ( 2.0028183 ) 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 ) ( 2.0028183 ) 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 ) ( -2.0028183 ) 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 ) ( 2.0028183 ) 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 ) ( 2.0028183 ) 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 ) ( -2.0028183 ) 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 ) ( -2.0028183 ) 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 = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0832161), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0832161), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0832161), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0832161), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0832161), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0832161), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0832161), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0832161), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0832161), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0832161), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0832161), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0832161), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 88647 G-vectors FFT dimensions: ( 40, 40, 150) Smooth grid: 51157 G-vectors FFT dimensions: ( 32, 32, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 174, 88) NL pseudopotentials 0.45 Mb ( 87, 340) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1235) G-vector shells 0.00 Mb ( 575) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 174, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.91 Mb ( 340, 2, 88) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 73.99696, renormalised to 74.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 14.1 secs total energy = -552.98699055 Ry Harris-Foulkes estimate = -557.01712968 Ry estimated scf accuracy < 4.63534209 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-03, avg # of iterations = 5.2 total cpu time spent up to now is 28.4 secs total energy = -539.65447903 Ry Harris-Foulkes estimate = -574.10809596 Ry estimated scf accuracy < 210.22258684 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-03, avg # of iterations = 4.4 total cpu time spent up to now is 42.8 secs total energy = -556.38933368 Ry Harris-Foulkes estimate = -556.60884777 Ry estimated scf accuracy < 1.07181375 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 1.7 total cpu time spent up to now is 51.4 secs total energy = -556.43514824 Ry Harris-Foulkes estimate = -556.47657234 Ry estimated scf accuracy < 0.30773462 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.4 secs total energy = -556.43420558 Ry Harris-Foulkes estimate = -556.45058307 Ry estimated scf accuracy < 0.07968245 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.0 total cpu time spent up to now is 66.5 secs total energy = -556.44602053 Ry Harris-Foulkes estimate = -556.44607433 Ry estimated scf accuracy < 0.00086570 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 4.5 total cpu time spent up to now is 80.3 secs total energy = -556.44783673 Ry Harris-Foulkes estimate = -556.44793167 Ry estimated scf accuracy < 0.00027126 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 2.2 total cpu time spent up to now is 88.1 secs total energy = -556.44786399 Ry Harris-Foulkes estimate = -556.44787582 Ry estimated scf accuracy < 0.00003094 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 97.1 secs total energy = -556.44787115 Ry Harris-Foulkes estimate = -556.44787372 Ry estimated scf accuracy < 0.00000847 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 104.0 secs total energy = -556.44787258 Ry Harris-Foulkes estimate = -556.44787292 Ry estimated scf accuracy < 0.00000148 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 1.8 total cpu time spent up to now is 110.9 secs total energy = -556.44787277 Ry Harris-Foulkes estimate = -556.44787278 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 4.0 total cpu time spent up to now is 123.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6403 PWs) bands (ev): -4.0638 -4.0638 -3.6214 -3.6214 -3.4644 -3.4644 -2.5694 -2.5694 -1.0308 -1.0308 -0.1096 -0.1096 3.4130 3.4130 5.1980 5.1980 5.5777 5.5777 5.6531 5.6531 5.6685 5.6685 5.7161 5.7161 5.7566 5.7566 6.3135 6.3135 6.3688 6.3688 6.3950 6.3950 6.4612 6.4612 6.6415 6.6415 7.0964 7.0964 7.1013 7.1013 7.1294 7.1294 7.1313 7.1313 7.5472 7.5472 7.6122 7.6122 7.6512 7.6512 7.6687 7.6687 7.7300 7.7300 8.3903 8.3903 8.8843 8.8843 9.1020 9.1020 9.3910 9.3910 9.7612 9.7612 9.8086 9.8086 9.8968 9.8968 10.0681 10.0681 10.3255 10.3255 10.4106 10.4106 10.6015 10.6015 10.8701 10.8701 11.3215 11.3215 11.5043 11.5043 11.6233 11.6233 11.8432 11.8432 12.3407 12.3407 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 0.5917 0.5917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0832 ( 6445 PWs) bands (ev): -4.0055 -4.0055 -3.8348 -3.8348 -3.1647 -3.1647 -2.7770 -2.7770 -0.7823 -0.7823 -0.3347 -0.3347 3.7394 3.7394 4.5026 4.5026 5.5904 5.5904 5.6183 5.6183 5.7255 5.7255 5.7457 5.7457 6.1678 6.1678 6.3366 6.3366 6.3748 6.3748 6.4119 6.4119 6.4450 6.4450 6.5745 6.5745 7.0976 7.0976 7.0999 7.0999 7.1297 7.1297 7.1308 7.1308 7.5974 7.5974 7.6122 7.6122 7.6554 7.6554 7.6643 7.6643 7.8803 7.8803 8.2583 8.2583 8.9456 8.9456 9.1309 9.1309 9.3023 9.3023 9.3316 9.3316 9.8094 9.8094 9.9422 9.9422 10.0266 10.0266 10.2465 10.2465 10.4983 10.4983 10.7458 10.7458 11.2638 11.2638 11.3896 11.3896 11.4648 11.4648 11.6955 11.6955 11.8014 11.8014 12.0270 12.0270 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 0.9990 0.9990 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 6429 PWs) bands (ev): -3.9250 -3.9250 -3.4807 -3.4807 -3.3459 -3.3459 -2.4664 -2.4664 -0.9450 -0.9450 -0.0965 -0.0965 3.5667 3.5667 5.0614 5.0614 5.1565 5.1565 5.5073 5.5073 5.7039 5.7039 5.7409 5.7409 6.0791 6.0791 6.1030 6.1030 6.3163 6.3163 6.3924 6.3924 6.4521 6.4521 6.6413 6.6413 6.9493 6.9493 6.9987 6.9987 7.0296 7.0296 7.0552 7.0552 7.5610 7.5610 7.5795 7.5795 7.6184 7.6184 7.6521 7.6521 7.7520 7.7520 8.2764 8.2764 8.4882 8.4882 8.6865 8.6865 8.7908 8.7908 9.1559 9.1559 9.4425 9.4425 9.5872 9.5872 9.6226 9.6226 9.9561 9.9561 10.1254 10.1254 10.5287 10.5287 10.8047 10.8047 10.9209 10.9209 11.2590 11.2590 11.5042 11.5042 11.8154 11.8154 12.2316 12.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0318 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0832 ( 6416 PWs) bands (ev): -3.8674 -3.8674 -3.6982 -3.6982 -3.0448 -3.0448 -2.6666 -2.6666 -0.7131 -0.7131 -0.2998 -0.2998 3.8434 3.8434 4.4741 4.4741 5.4605 5.4605 5.5190 5.5190 5.7159 5.7159 5.7312 5.7312 6.0084 6.0084 6.0673 6.0673 6.3668 6.3668 6.4236 6.4236 6.5043 6.5043 6.6123 6.6123 6.9652 6.9652 6.9898 6.9898 7.0362 7.0362 7.0490 7.0490 7.5831 7.5831 7.5847 7.5847 7.6281 7.6281 7.6445 7.6445 7.8988 7.8988 8.1798 8.1798 8.5199 8.5199 8.6063 8.6063 8.9222 8.9222 9.1580 9.1580 9.2983 9.2983 9.3845 9.3845 9.7528 9.7528 9.9866 9.9866 10.1636 10.1636 10.4259 10.4259 10.7590 10.7590 10.9484 10.9484 11.4536 11.4536 11.6113 11.6113 11.7823 11.7823 12.0489 12.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.6992 0.6992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 6417 PWs) bands (ev): -3.5233 -3.5233 -3.0755 -3.0755 -3.0096 -3.0096 -2.1888 -2.1888 -0.7216 -0.7216 -0.0987 -0.0987 4.0012 4.0012 4.4617 4.4617 4.6129 4.6129 5.1063 5.1063 5.3725 5.3725 5.7595 5.7595 5.8314 5.8314 6.0119 6.0119 6.2551 6.2551 6.3308 6.3308 6.4826 6.4826 6.5115 6.5115 6.6294 6.6294 6.6668 6.6668 6.8374 6.8374 6.9229 6.9229 7.3867 7.3867 7.4488 7.4488 7.5150 7.5150 7.5930 7.5930 7.6175 7.6175 7.7741 7.7741 8.1684 8.1684 8.2883 8.2883 8.3592 8.3592 8.4456 8.4456 8.7203 8.7203 8.7635 8.7635 8.9995 8.9995 9.2286 9.2286 9.4470 9.4470 10.0602 10.0602 10.0621 10.0621 11.0410 11.0410 11.1092 11.1092 11.5342 11.5342 11.5594 11.5594 12.1824 12.1824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0229 0.0229 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 0.2566 0.0832 ( 6423 PWs) bands (ev): -3.4682 -3.4682 -3.3057 -3.3057 -2.7057 -2.7057 -2.3626 -2.3626 -0.5452 -0.5452 -0.2400 -0.2400 4.0810 4.0810 4.2721 4.2721 4.8253 4.8253 5.0608 5.0608 5.4617 5.4617 5.7576 5.7576 5.7994 5.7994 5.8772 5.8772 6.2693 6.2693 6.3471 6.3471 6.3932 6.3932 6.4598 6.4598 6.6748 6.6748 6.6838 6.6838 6.8643 6.8643 6.9056 6.9056 7.4073 7.4073 7.4464 7.4464 7.5640 7.5640 7.6017 7.6017 7.6098 7.6098 7.7007 7.7007 8.2489 8.2489 8.3178 8.3178 8.3714 8.3714 8.4847 8.4847 8.5599 8.5599 8.6524 8.6524 9.2062 9.2062 9.3235 9.3235 9.6352 9.6352 9.8952 9.8952 10.0758 10.0758 10.5345 10.5345 11.3548 11.3548 11.5147 11.5147 11.7583 11.7583 12.0471 12.0471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 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 0.3849-0.0000 ( 6383 PWs) bands (ev): -2.9174 -2.9174 -2.5273 -2.5273 -2.4782 -2.4782 -1.8488 -1.8488 -0.4890 -0.4890 -0.2261 -0.2261 3.6321 3.6321 3.8503 3.8503 4.2017 4.2017 4.3935 4.3935 4.8537 4.8537 5.1177 5.1177 5.8632 5.8632 5.9552 5.9552 6.0350 6.0350 6.2659 6.2659 6.5050 6.5050 6.5767 6.5767 6.6039 6.6039 6.6539 6.6539 6.7286 6.7286 6.8639 6.8639 7.0176 7.0176 7.2556 7.2556 7.3170 7.3170 7.5160 7.5160 7.5800 7.5800 7.6033 7.6033 7.8301 7.8301 7.9108 7.9108 7.9872 7.9872 8.0393 8.0393 8.0814 8.0814 8.2199 8.2199 8.5087 8.5087 8.7693 8.7693 9.0558 9.0558 9.5254 9.5254 9.6408 9.6408 10.7891 10.7891 10.8467 10.8467 11.2864 11.2864 11.6340 11.6340 12.2562 12.2562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 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 0.3849 0.0832 ( 6406 PWs) bands (ev): -2.8688 -2.8688 -2.7269 -2.7269 -2.2275 -2.2275 -1.9678 -1.9678 -0.4120 -0.4120 -0.2824 -0.2824 3.7064 3.7064 3.8999 3.8999 4.0280 4.0280 4.2246 4.2246 5.1053 5.1053 5.2150 5.2150 5.8736 5.8736 5.9238 5.9238 6.0823 6.0823 6.2766 6.2766 6.4227 6.4227 6.4676 6.4676 6.5906 6.5906 6.6410 6.6410 6.7358 6.7358 6.8160 6.8160 7.0723 7.0723 7.1800 7.1800 7.4216 7.4216 7.4998 7.4998 7.5851 7.5851 7.5960 7.5960 7.8632 7.8632 7.8952 7.8952 7.9551 7.9551 7.9921 7.9921 8.1468 8.1468 8.2085 8.2085 8.5033 8.5033 8.6387 8.6387 9.1898 9.1898 9.4677 9.4677 9.8840 9.8840 10.4826 10.4826 11.0242 11.0242 11.3129 11.3129 11.6865 11.6865 12.0479 12.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 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 0.5132-0.0000 ( 6394 PWs) bands (ev): -2.3008 -2.3008 -2.0838 -2.0838 -1.9331 -1.9331 -1.6522 -1.6522 -0.4940 -0.4940 -0.4532 -0.4532 2.9966 2.9966 3.3752 3.3752 3.5364 3.5364 3.7382 3.7382 4.6607 4.6607 5.5822 5.5822 5.9931 5.9931 6.0555 6.0555 6.0638 6.0638 6.1774 6.1774 6.3317 6.3317 6.4232 6.4232 6.5654 6.5654 6.6087 6.6087 6.6534 6.6534 6.8286 6.8286 6.9545 6.9545 7.2280 7.2280 7.2863 7.2863 7.4019 7.4019 7.4887 7.4887 7.5365 7.5365 7.5535 7.5535 7.5966 7.5966 7.6151 7.6151 7.8023 7.8023 7.8238 7.8238 7.8769 7.8769 8.2505 8.2505 8.3398 8.3398 8.8510 8.8510 9.3683 9.3683 9.7978 9.7978 10.5260 10.5260 10.5372 10.5372 11.2484 11.2484 11.7000 11.7000 12.2894 12.2894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8844 0.8844 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 0.5132 0.0832 ( 6382 PWs) bands (ev): -2.2669 -2.2669 -2.1736 -2.1736 -1.8278 -1.8278 -1.7025 -1.7025 -0.4838 -0.4838 -0.4635 -0.4635 3.0868 3.0868 3.3230 3.3230 3.4832 3.4832 3.6736 3.6736 4.9008 4.9008 5.3640 5.3640 5.9880 5.9880 6.0213 6.0213 6.1030 6.1030 6.1651 6.1651 6.3507 6.3507 6.4328 6.4328 6.5620 6.5620 6.6920 6.6920 6.7326 6.7326 6.8077 6.8077 6.9198 6.9198 7.0085 7.0085 7.4002 7.4002 7.4117 7.4117 7.5094 7.5094 7.5339 7.5339 7.5922 7.5922 7.6071 7.6071 7.6356 7.6356 7.7688 7.7688 7.8250 7.8250 7.8468 7.8468 8.2751 8.2751 8.3251 8.3251 8.9676 8.9676 9.2208 9.2208 9.8839 9.8839 10.2499 10.2499 10.8278 10.8278 11.2821 11.2821 11.6262 11.6262 12.0397 12.0397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 6429 PWs) bands (ev): -3.6545 -3.6545 -3.2074 -3.2074 -3.1181 -3.1181 -2.2755 -2.2755 -0.7892 -0.7892 -0.0893 -0.0893 3.8645 3.8645 4.6906 4.6906 4.7956 4.7956 5.3291 5.3291 5.6116 5.6116 5.7025 5.7025 5.7447 5.7447 6.1950 6.1950 6.3328 6.3328 6.3791 6.3791 6.4196 6.4196 6.5129 6.5129 6.7146 6.7146 6.7230 6.7230 6.8058 6.8058 6.9058 6.9058 7.5002 7.5002 7.5346 7.5346 7.5607 7.5607 7.5994 7.5994 7.6664 7.6664 7.7343 7.7343 8.2467 8.2467 8.3358 8.3358 8.4030 8.4030 8.5936 8.5936 8.8332 8.8332 8.9398 8.9398 9.3208 9.3208 9.4996 9.4996 9.6271 9.6271 9.9952 9.9952 10.4496 10.4496 10.8774 10.8774 11.2798 11.2798 11.4545 11.4545 11.8450 11.8450 11.9217 11.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0832 ( 6417 PWs) bands (ev): -3.5984 -3.5984 -3.4334 -3.4334 -2.8149 -2.8149 -2.4588 -2.4588 -0.5932 -0.5932 -0.2510 -0.2510 4.0247 4.0247 4.3740 4.3740 5.0659 5.0659 5.2863 5.2863 5.6273 5.6273 5.7209 5.7209 5.7569 5.7569 5.9612 5.9612 6.3294 6.3294 6.3736 6.3736 6.4584 6.4584 6.5171 6.5171 6.7302 6.7302 6.7432 6.7432 6.8325 6.8325 6.8874 6.8874 7.5066 7.5066 7.5415 7.5415 7.5656 7.5656 7.5919 7.5919 7.6962 7.6962 7.7491 7.7491 8.2507 8.2507 8.3132 8.3132 8.4973 8.4973 8.6055 8.6055 8.7740 8.7740 8.8759 8.8759 9.2651 9.2651 9.4707 9.4707 9.8634 9.8634 10.0246 10.0246 10.6138 10.6138 10.7634 10.7634 11.0369 11.0369 11.1805 11.1805 12.0061 12.0061 12.0729 12.0729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0041 0.0041 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 = 0.1111 0.3208-0.0000 ( 6410 PWs) bands (ev): -3.1473 -3.1473 -2.7049 -2.7049 -2.7019 -2.7019 -1.9621 -1.9621 -0.5502 -0.5502 -0.1438 -0.1438 4.0963 4.0963 4.1994 4.1994 4.3994 4.3994 4.7624 4.7624 4.9202 4.9202 5.2935 5.2935 5.6147 5.6147 5.7211 5.7211 5.9289 5.9289 6.1972 6.1972 6.4053 6.4053 6.5190 6.5190 6.6126 6.6126 6.6822 6.6822 6.7458 6.7458 6.8009 6.8009 7.2271 7.2271 7.3556 7.3556 7.4175 7.4175 7.4942 7.4942 7.5658 7.5658 7.5991 7.5991 7.8974 7.8974 8.0146 8.0146 8.1250 8.1250 8.1804 8.1804 8.3633 8.3633 8.3996 8.3996 8.6031 8.6031 8.8156 8.8156 9.1660 9.1660 9.6283 9.6283 10.1250 10.1250 10.2398 10.2398 11.0494 11.0494 11.4403 11.4403 11.8463 11.8463 12.0417 12.0417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0832 ( 6406 PWs) bands (ev): -3.0956 -3.0956 -2.9437 -2.9437 -2.4018 -2.4018 -2.1045 -2.1045 -0.4325 -0.4325 -0.2325 -0.2325 4.0877 4.0877 4.2035 4.2035 4.3746 4.3746 4.6041 4.6041 5.1695 5.1695 5.3073 5.3073 5.6794 5.6794 5.7616 5.7616 5.9204 5.9204 6.1852 6.1852 6.2827 6.2827 6.4145 6.4145 6.6056 6.6056 6.6965 6.6965 6.7604 6.7604 6.7921 6.7921 7.2555 7.2555 7.3181 7.3181 7.4500 7.4500 7.4846 7.4846 7.5710 7.5710 7.5938 7.5938 7.9242 7.9242 7.9886 7.9886 8.1257 8.1257 8.2345 8.2345 8.3018 8.3018 8.3809 8.3809 8.6186 8.6186 8.7880 8.7880 9.2319 9.2319 9.5078 9.5078 10.3077 10.3077 10.3943 10.3943 11.0293 11.0293 11.4058 11.4058 11.6624 11.6624 11.9939 11.9939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 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 = 0.1111 0.4491-0.0000 ( 6385 PWs) bands (ev): -2.5094 -2.5094 -2.2210 -2.2210 -2.1036 -2.1036 -1.6879 -1.6879 -0.4040 -0.4040 -0.3347 -0.3347 3.3559 3.3559 3.6419 3.6419 3.8204 3.8204 4.0703 4.0703 4.6908 4.6908 5.2449 5.2449 5.5419 5.5419 5.6806 5.6806 5.8677 5.8677 5.9904 5.9904 6.2304 6.2304 6.4057 6.4057 6.5795 6.5795 6.7216 6.7216 6.7892 6.7892 6.8061 6.8061 6.9865 6.9865 7.0890 7.0890 7.3504 7.3504 7.4292 7.4292 7.4752 7.4752 7.5944 7.5944 7.6210 7.6210 7.7357 7.7357 7.8483 7.8483 7.8853 7.8853 7.9371 7.9371 8.0336 8.0336 8.1535 8.1535 8.5626 8.5626 8.9509 8.9509 9.2590 9.2590 9.6695 9.6695 10.2040 10.2040 10.6832 10.6832 11.4520 11.4520 11.8924 11.8924 12.0033 12.0033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0832 ( 6381 PWs) bands (ev): -2.4686 -2.4686 -2.3526 -2.3526 -1.9426 -1.9426 -1.7632 -1.7632 -0.3840 -0.3840 -0.3497 -0.3497 3.4434 3.4434 3.6451 3.6451 3.7600 3.7600 3.9506 3.9506 4.8387 4.8387 5.0667 5.0667 5.5974 5.5974 5.7228 5.7228 6.0129 6.0129 6.0591 6.0591 6.2101 6.2101 6.3682 6.3682 6.5321 6.5321 6.6273 6.6273 6.8106 6.8106 6.8302 6.8302 6.9590 6.9590 7.0268 7.0268 7.3792 7.3792 7.4396 7.4396 7.5239 7.5239 7.5854 7.5854 7.6345 7.6345 7.6971 7.6971 7.8488 7.8488 7.8766 7.8766 7.9667 7.9667 8.0139 8.0139 8.2260 8.2260 8.4200 8.4200 8.9668 8.9668 9.0688 9.0688 9.9637 9.9637 10.1744 10.1744 11.0551 11.0551 11.3791 11.3791 11.5940 11.5940 11.7463 11.7463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 6380 PWs) bands (ev): -2.1114 -2.1114 -1.9484 -1.9484 -1.8095 -1.8095 -1.6189 -1.6189 -0.4867 -0.4867 -0.4377 -0.4377 3.0023 3.0023 3.4237 3.4237 3.4314 3.4314 3.7262 3.7262 4.5663 4.5663 5.4402 5.4402 5.5476 5.5476 5.8479 5.8479 5.8933 5.8933 6.0169 6.0169 6.1571 6.1571 6.2644 6.2644 6.4587 6.4587 6.5734 6.5734 6.8176 6.8176 6.8438 6.8438 6.8883 6.8883 7.0978 7.0978 7.3217 7.3217 7.3515 7.3515 7.4428 7.4428 7.4905 7.4905 7.6421 7.6421 7.6803 7.6803 7.7101 7.7101 7.7397 7.7397 7.7897 7.7897 7.8633 7.8633 8.0416 8.0416 8.3770 8.3770 8.8648 8.8648 9.0582 9.0582 9.6536 9.6536 10.2489 10.2489 10.6423 10.6423 11.5241 11.5241 11.7159 11.7159 11.9707 11.9707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0832 ( 6404 PWs) bands (ev): -2.0844 -2.0844 -2.0122 -2.0122 -1.7389 -1.7389 -1.6528 -1.6528 -0.4747 -0.4747 -0.4502 -0.4502 3.0751 3.0751 3.2729 3.2729 3.5095 3.5095 3.6602 3.6602 4.8267 4.8267 5.2910 5.2910 5.4765 5.4765 5.6434 5.6434 5.9348 5.9348 6.0233 6.0233 6.2657 6.2657 6.2857 6.2857 6.4995 6.4995 6.6731 6.6731 6.7587 6.7587 6.8297 6.8297 6.8883 6.8883 6.9930 6.9930 7.3511 7.3511 7.3969 7.3969 7.4756 7.4756 7.4938 7.4938 7.6601 7.6601 7.6786 7.6786 7.7238 7.7238 7.7425 7.7425 7.7913 7.7913 7.8346 7.8346 8.1120 8.1120 8.2893 8.2893 8.8970 8.8970 9.0239 9.0239 9.7925 9.7925 9.9814 9.9814 11.0517 11.0517 11.3533 11.3533 11.4571 11.4571 11.8241 11.8241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 6388 PWs) bands (ev): -2.5943 -2.5943 -2.2770 -2.2770 -2.1792 -2.1792 -1.7055 -1.7055 -0.3717 -0.3717 -0.2503 -0.2503 3.8600 3.8600 3.9263 3.9263 4.1959 4.1959 4.2409 4.2409 4.2963 4.2963 4.8959 4.8959 5.2122 5.2122 5.4314 5.4314 5.7019 5.7019 5.7797 5.7797 6.1750 6.1750 6.3015 6.3015 6.6930 6.6930 6.7519 6.7519 6.7941 6.7941 6.8505 6.8505 6.9820 6.9820 7.0562 7.0562 7.3821 7.3821 7.4345 7.4345 7.5519 7.5519 7.5872 7.5872 7.6247 7.6247 7.8106 7.8106 7.8805 7.8805 7.9482 7.9482 8.1216 8.1216 8.1349 8.1349 8.1814 8.1814 8.4098 8.4098 8.5801 8.5801 9.4438 9.4438 9.8785 9.8785 10.1523 10.1523 10.6826 10.6826 10.8112 10.8112 12.2043 12.2043 12.2530 12.2530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0289 0.0289 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 = 0.2222 0.3849 0.0832 ( 6380 PWs) bands (ev): -2.5511 -2.5511 -2.4273 -2.4273 -1.9936 -1.9936 -1.7920 -1.7920 -0.3368 -0.3368 -0.2766 -0.2766 3.9233 3.9233 4.0210 4.0210 4.0936 4.0936 4.2085 4.2085 4.3311 4.3311 4.5626 4.5626 5.4005 5.4005 5.6027 5.6027 5.7495 5.7495 5.8882 5.8882 6.0391 6.0391 6.2744 6.2744 6.6563 6.6563 6.7320 6.7320 6.8004 6.8004 6.8255 6.8255 6.9793 6.9793 7.0503 7.0503 7.3832 7.3832 7.4366 7.4366 7.5659 7.5659 7.5892 7.5892 7.6549 7.6549 7.7547 7.7547 7.8927 7.8927 7.9447 7.9447 8.1234 8.1234 8.1638 8.1638 8.1877 8.1877 8.2699 8.2699 8.8025 8.8025 9.1730 9.1730 9.8523 9.8523 10.0136 10.0136 11.0475 11.0475 11.2923 11.2923 11.7610 11.7610 12.0193 12.0193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 6377 PWs) bands (ev): -2.0533 -2.0533 -1.8861 -1.8861 -1.7773 -1.7773 -1.5895 -1.5895 -0.3605 -0.3605 -0.3167 -0.3167 3.3363 3.3363 3.4086 3.4086 3.7758 3.7758 4.0090 4.0090 4.2263 4.2263 4.6765 4.6765 5.1248 5.1248 5.1745 5.1745 5.5507 5.5507 5.8253 5.8253 5.9863 5.9863 6.2055 6.2055 6.4894 6.4894 6.7845 6.7845 6.8238 6.8238 6.8566 6.8566 6.8779 6.8779 6.9932 6.9932 7.3547 7.3547 7.3796 7.3796 7.4858 7.4858 7.5246 7.5246 7.6760 7.6760 7.7608 7.7608 7.8075 7.8075 7.8536 7.8536 7.8845 7.8845 7.9569 7.9569 7.9794 7.9794 8.2384 8.2384 8.4039 8.4039 8.9661 8.9661 9.3371 9.3371 9.9923 9.9923 10.9524 10.9524 11.1123 11.1123 11.9984 11.9984 12.0229 12.0229 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 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0832 ( 6383 PWs) bands (ev): -2.0265 -2.0265 -1.9542 -1.9542 -1.7041 -1.7041 -1.6214 -1.6214 -0.3498 -0.3498 -0.3279 -0.3279 3.3570 3.3570 3.3957 3.3957 3.7838 3.7838 3.8900 3.8900 4.4082 4.4082 4.7028 4.7028 5.0417 5.0417 5.2548 5.2548 5.3857 5.3857 5.6082 5.6082 6.2032 6.2032 6.3284 6.3284 6.5543 6.5543 6.7055 6.7055 6.7990 6.7990 6.8423 6.8423 6.8902 6.8902 6.9744 6.9744 7.3552 7.3552 7.3925 7.3925 7.4720 7.4720 7.5248 7.5248 7.7084 7.7084 7.7481 7.7481 7.8027 7.8027 7.8563 7.8563 7.9110 7.9110 7.9449 7.9449 8.0048 8.0048 8.1152 8.1152 8.5842 8.5842 8.8276 8.8276 9.5026 9.5026 9.8298 9.8298 10.7341 10.7341 11.2734 11.2734 11.7797 11.7797 12.3048 12.3048 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6372 PWs) bands (ev): -1.7546 -1.7546 -1.7538 -1.7538 -1.6508 -1.6508 -1.6479 -1.6479 -0.2911 -0.2911 -0.2904 -0.2904 3.1276 3.1276 3.3516 3.3516 4.0611 4.0611 4.0968 4.0968 4.1942 4.1942 4.3021 4.3021 4.4686 4.4686 5.1163 5.1163 5.3342 5.3342 5.3818 5.3818 6.2212 6.2212 6.2988 6.2988 6.3835 6.3835 6.7925 6.7925 6.8347 6.8347 6.8688 6.8688 6.8893 6.8893 6.9995 6.9995 7.1716 7.1716 7.3562 7.3562 7.5371 7.5371 7.6486 7.6486 7.6902 7.6902 7.7862 7.7862 7.8169 7.8169 7.8628 7.8628 7.8939 7.8939 7.9699 7.9699 8.0823 8.0823 8.1257 8.1257 8.3091 8.3091 8.4271 8.4271 9.3348 9.3348 9.4162 9.4162 11.4219 11.4219 11.6103 11.6103 11.6162 11.6162 11.7649 11.7649 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 0.9890 0.9890 0.1843 0.1843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0832 ( 6375 PWs) bands (ev): -1.7541 -1.7541 -1.7533 -1.7533 -1.6514 -1.6514 -1.6486 -1.6486 -0.2907 -0.2907 -0.2901 -0.2901 3.1724 3.1724 3.2816 3.2816 3.8766 3.8766 4.0476 4.0476 4.4113 4.4113 4.5557 4.5557 4.6384 4.6384 4.9322 4.9322 5.0884 5.0884 5.1779 5.1779 6.4063 6.4063 6.4390 6.4390 6.5314 6.5314 6.6910 6.6910 6.7916 6.7916 6.8799 6.8799 6.9011 6.9011 6.9921 6.9921 7.2090 7.2090 7.3567 7.3567 7.4101 7.4101 7.5374 7.5374 7.7691 7.7691 7.7924 7.7924 7.8166 7.8166 7.8590 7.8590 7.9022 7.9022 7.9671 7.9671 8.1027 8.1027 8.1580 8.1580 8.2492 8.2492 8.3475 8.3475 9.5289 9.5289 9.6370 9.6370 10.7728 10.7728 10.9007 10.9007 12.1789 12.1789 12.4008 12.4008 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3960 ev ! total energy = -556.44787281 Ry Harris-Foulkes estimate = -556.44787281 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.43532555 Ry hartree contribution = 162.79028390 Ry xc contribution = -258.44035791 Ry ewald contribution = -284.36234183 Ry smearing contrib. (-TS) = -0.00013141 Ry convergence has been achieved in 12 iterations Writing output data file Ni2SbTe2.save init_run : 3.26s CPU 3.42s WALL ( 1 calls) electrons : 115.98s CPU 117.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.91s CPU 2.99s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 100.02s CPU 101.07s WALL ( 12 calls) sum_band : 14.23s CPU 14.32s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.06s WALL ( 13 calls) newd : 1.68s CPU 1.68s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 600 calls) cegterg : 97.74s CPU 98.65s WALL ( 288 calls) Called by sum_band: sum_band:bec : 3.29s CPU 3.27s WALL ( 288 calls) addusdens : 0.62s CPU 0.61s WALL ( 12 calls) Called by *egterg: h_psi : 59.38s CPU 60.26s WALL ( 1177 calls) s_psi : 4.87s CPU 4.81s WALL ( 1177 calls) g_psi : 0.07s CPU 0.05s WALL ( 865 calls) cdiaghg : 26.88s CPU 26.90s WALL ( 1153 calls) cegterg:over : 3.66s CPU 3.71s WALL ( 865 calls) cegterg:upda : 1.81s CPU 1.86s WALL ( 865 calls) cegterg:last : 1.44s CPU 1.41s WALL ( 371 calls) cdiaghg:chol : 0.98s CPU 0.99s WALL ( 1153 calls) cdiaghg:inve : 0.74s CPU 0.69s WALL ( 1153 calls) cdiaghg:para : 1.93s CPU 1.91s WALL ( 2306 calls) Called by h_psi: h_psi:vloc : 48.46s CPU 49.32s WALL ( 1177 calls) h_psi:vnl : 10.84s CPU 10.87s WALL ( 1177 calls) add_vuspsi : 5.60s CPU 5.63s WALL ( 1177 calls) General routines calbec : 6.96s CPU 7.00s WALL ( 1465 calls) fft : 0.20s CPU 0.19s WALL ( 387 calls) ffts : 0.02s CPU 0.03s WALL ( 100 calls) fftw : 54.98s CPU 55.88s WALL ( 353372 calls) interpolate : 0.04s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 46.21s CPU 46.64s WALL ( 353859 calls) PWSCF : 2m 6.75s CPU 2m11.90s WALL This run was terminated on: 7:26: 3 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=