Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:34:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 33 9 1206 717 111 Max 47 34 10 1209 730 114 Sum 1663 1189 349 43485 26049 4037 bravais-lattice index = 14 lattice parameter (alat) = 10.1233 a.u. unit-cell volume = 708.9289 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 10.123262 celldm(2)= 1.000000 celldm(3)= 0.789061 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 0.789061 ) 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 1.267329 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Ni 10.00 58.69340 Ni( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3945305 ) 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 ) ( 0.3945305 ) 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 ) ( 0.3945305 ) 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 ) ( 0.3945305 ) 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 ) ( 0.3945305 ) 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 ) ( 0.3945305 ) 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 ) ( 0.3945305 ) 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 ) ( 0.3945305 ) 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 ) ( 0.3945305 ) 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 ) ( 0.3945305 ) 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 ) ( 0.3945305 ) 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 ) ( 0.3945305 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2534658), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5069316), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2534658), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.5069316), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2534658), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.5069316), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2534658), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5069316), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2534658), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5069316), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 43485 G-vectors FFT dimensions: ( 50, 50, 40) Smooth grid: 26049 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 192, 104) NL pseudopotentials 0.40 Mb ( 96, 272) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1208) G-vector shells 0.00 Mb ( 547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 192, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.86 Mb ( 272, 2, 104) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 85.99263, renormalised to 86.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 34.3 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 6.8 secs total energy = -882.31392726 Ry Harris-Foulkes estimate = -883.99637370 Ry estimated scf accuracy < 1.97070271 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 3.7 total cpu time spent up to now is 12.5 secs total energy = -880.98605811 Ry Harris-Foulkes estimate = -887.17413239 Ry estimated scf accuracy < 23.10819904 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 3.4 total cpu time spent up to now is 17.3 secs total energy = -883.73235266 Ry Harris-Foulkes estimate = -883.73958418 Ry estimated scf accuracy < 0.01629123 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 3.8 total cpu time spent up to now is 21.9 secs total energy = -883.73810692 Ry Harris-Foulkes estimate = -883.73912069 Ry estimated scf accuracy < 0.00206317 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 4.2 total cpu time spent up to now is 26.7 secs total energy = -883.73858799 Ry Harris-Foulkes estimate = -883.73875380 Ry estimated scf accuracy < 0.00049741 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-07, avg # of iterations = 2.1 total cpu time spent up to now is 29.7 secs total energy = -883.73866002 Ry Harris-Foulkes estimate = -883.73866565 Ry estimated scf accuracy < 0.00001343 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 3.7 total cpu time spent up to now is 34.2 secs total energy = -883.73866475 Ry Harris-Foulkes estimate = -883.73866569 Ry estimated scf accuracy < 0.00000412 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-09, avg # of iterations = 1.1 total cpu time spent up to now is 36.8 secs total energy = -883.73866498 Ry Harris-Foulkes estimate = -883.73866507 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-10, avg # of iterations = 3.0 total cpu time spent up to now is 40.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3269 PWs) bands (ev): -0.9770 -0.9770 -0.9704 -0.9704 -0.9446 -0.9446 -0.9440 -0.9440 -0.1571 -0.1571 -0.1407 -0.1407 -0.1303 -0.1303 -0.1263 -0.1263 -0.1222 -0.1222 -0.0359 -0.0359 3.7661 3.7661 8.1921 8.1921 10.1381 10.1381 10.1691 10.1691 10.3323 10.3323 10.3540 10.3540 10.4269 10.4269 10.5314 10.5314 10.6458 10.6458 11.0555 11.0555 11.0653 11.0653 11.3918 11.3918 11.3938 11.3938 11.5833 11.5833 11.7898 11.7898 11.9565 11.9565 11.9611 11.9611 12.0549 12.0549 12.1531 12.1531 12.2334 12.2334 12.3088 12.3088 12.8211 12.8211 12.8275 12.8275 12.8622 12.8622 12.8672 12.8672 12.9594 12.9594 12.9797 12.9797 13.0279 13.0279 13.0803 13.0803 13.4776 13.4776 13.5354 13.5354 13.6342 13.6342 13.6560 13.6560 14.1567 14.1567 14.2348 14.2348 14.5517 14.5517 15.0924 15.0924 15.2137 15.2137 17.2363 17.2363 19.8118 19.8118 20.7543 20.7543 20.8125 20.8125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9799 0.9799 0.0332 0.0332 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2535 ( 3257 PWs) bands (ev): -0.9769 -0.9769 -0.9659 -0.9659 -0.9500 -0.9500 -0.9411 -0.9411 -0.1669 -0.1669 -0.1558 -0.1558 -0.1488 -0.1488 -0.0886 -0.0886 -0.0826 -0.0826 -0.0517 -0.0517 4.1237 4.1237 7.9486 7.9486 9.9877 9.9877 10.0701 10.0701 10.3596 10.3596 10.3828 10.3828 10.4894 10.4894 10.5650 10.5650 10.6093 10.6093 11.1405 11.1405 11.1487 11.1487 11.3974 11.3974 11.4105 11.4105 11.4397 11.4397 11.8090 11.8090 11.9308 11.9308 12.0978 12.0978 12.1778 12.1778 12.2815 12.2815 12.3172 12.3172 12.5452 12.5452 12.7186 12.7186 12.7392 12.7392 12.7758 12.7758 12.7774 12.7774 12.9920 12.9920 13.0288 13.0288 13.0751 13.0751 13.0769 13.0769 13.3584 13.3584 13.4177 13.4177 13.4928 13.4928 13.6136 13.6136 13.9320 13.9320 14.0091 14.0091 14.5058 14.5058 14.9554 14.9554 15.0705 15.0705 18.3306 18.3306 18.8761 18.8761 19.3766 19.3767 19.4138 19.4138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.1346 0.1346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5069 ( 3268 PWs) bands (ev): -0.9731 -0.9731 -0.9624 -0.9624 -0.9545 -0.9545 -0.9428 -0.9428 -0.1747 -0.1747 -0.1684 -0.1684 -0.1243 -0.1243 -0.0879 -0.0879 -0.0554 -0.0554 -0.0519 -0.0519 5.1694 5.1694 6.7220 6.7220 9.4190 9.4190 9.6225 9.6225 10.6594 10.6594 10.6751 10.6751 10.7007 10.7007 10.7064 10.7064 11.1831 11.1831 11.3501 11.3501 11.3527 11.3527 11.3595 11.3595 11.4892 11.4892 11.4920 11.4920 11.7444 11.7444 12.0948 12.0948 12.1580 12.1580 12.3492 12.3492 12.3930 12.3930 12.4457 12.4457 12.5012 12.5012 12.6685 12.6685 12.6904 12.6904 12.8701 12.8701 12.9256 12.9256 13.0027 13.0027 13.0336 13.0336 13.0526 13.0526 13.0596 13.0596 13.0978 13.0978 13.5141 13.5141 13.5643 13.5643 13.6310 13.6310 13.6448 13.6448 13.6687 13.6687 14.2886 14.2886 14.3882 14.3882 14.4698 14.4698 17.2436 17.2436 17.7362 17.7362 18.2198 18.2198 18.2318 18.2318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.8539 0.8539 0.0415 0.0415 0.0155 0.0155 0.0027 0.0027 0.0000 0.0000 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 0.2309-0.0000 ( 3282 PWs) bands (ev): -0.9717 -0.9717 -0.9646 -0.9646 -0.9431 -0.9431 -0.9405 -0.9405 -0.1592 -0.1592 -0.1343 -0.1343 -0.1297 -0.1297 -0.1159 -0.1159 -0.1067 -0.1067 -0.0382 -0.0382 4.0594 4.0594 7.7766 7.7766 9.1983 9.1983 9.4622 9.4622 10.3291 10.3291 10.4187 10.4187 10.7087 10.7087 10.9206 10.9206 11.0287 11.0287 11.1914 11.1914 11.2058 11.2058 11.2527 11.2527 11.4073 11.4073 11.5039 11.5039 11.7339 11.7339 11.8019 11.8019 11.9636 11.9636 12.0640 12.0640 12.0826 12.0826 12.1810 12.1810 12.2849 12.2849 12.7693 12.7693 12.7869 12.7869 12.8369 12.8369 12.8835 12.8835 12.9156 12.9156 12.9925 12.9925 13.0574 13.0574 13.1807 13.1807 13.3981 13.3981 13.4927 13.4927 13.5079 13.5079 13.6195 13.6195 13.8220 13.8220 14.1638 14.1638 15.6561 15.6561 15.8060 15.8060 16.8139 16.8139 17.2988 17.2988 19.0361 19.0361 19.7778 19.7778 20.2292 20.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9973 0.9973 0.0916 0.0916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2535 ( 3263 PWs) bands (ev): -0.9714 -0.9714 -0.9597 -0.9597 -0.9479 -0.9479 -0.9365 -0.9365 -0.1570 -0.1570 -0.1529 -0.1529 -0.1377 -0.1377 -0.0888 -0.0888 -0.0808 -0.0808 -0.0526 -0.0526 4.4148 4.4148 7.8082 7.8082 9.1758 9.1758 9.7270 9.7270 9.9237 9.9237 10.3953 10.3953 10.6064 10.6064 10.9886 10.9886 11.0073 11.0073 11.0790 11.0790 11.1369 11.1369 11.2810 11.2810 11.4932 11.4932 11.5532 11.5532 11.5670 11.5670 11.8600 11.8600 12.0367 12.0367 12.1244 12.1244 12.2164 12.2164 12.2641 12.2641 12.3905 12.3905 12.6985 12.6985 12.7385 12.7385 12.7779 12.7779 12.8075 12.8075 12.9864 12.9864 13.0220 13.0220 13.0387 13.0387 13.0693 13.0693 13.3066 13.3066 13.3925 13.3925 13.4263 13.4263 13.5196 13.5196 13.5475 13.5475 14.1028 14.1028 15.5058 15.5058 15.5782 15.5782 15.7761 15.7761 18.1566 18.1566 18.1767 18.1767 18.7894 18.7894 19.6808 19.6808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.9525 0.9525 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.5069 ( 3263 PWs) bands (ev): -0.9676 -0.9676 -0.9582 -0.9582 -0.9478 -0.9478 -0.9371 -0.9371 -0.1619 -0.1619 -0.1570 -0.1570 -0.1222 -0.1222 -0.0910 -0.0910 -0.0570 -0.0570 -0.0549 -0.0549 5.4482 5.4482 6.9473 6.9473 9.1212 9.1212 9.5258 9.5258 10.2416 10.2416 10.3545 10.3545 10.5859 10.5859 10.8834 10.8834 11.1550 11.1550 11.2851 11.2851 11.3099 11.3099 11.3583 11.3583 11.5119 11.5119 11.6001 11.6001 11.6424 11.6424 11.8221 11.8221 11.8861 11.8861 12.0359 12.0359 12.1193 12.1193 12.3245 12.3245 12.4086 12.4086 12.7311 12.7311 12.7744 12.7744 12.8409 12.8409 12.8909 12.8909 12.9536 12.9536 12.9907 12.9907 13.0239 13.0239 13.0330 13.0330 13.1046 13.1046 13.3803 13.3803 13.4247 13.4247 13.6003 13.6003 13.6751 13.6751 14.0438 14.0438 14.2198 14.2198 14.6661 14.6661 14.7804 14.7804 17.6664 17.6664 18.3315 18.3315 18.3987 18.3987 19.1935 19.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2925 0.2925 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 3256 PWs) bands (ev): -0.9670 -0.9670 -0.9489 -0.9489 -0.9414 -0.9414 -0.9369 -0.9369 -0.1541 -0.1541 -0.1330 -0.1330 -0.1189 -0.1189 -0.1082 -0.1082 -0.0826 -0.0826 -0.0408 -0.0408 4.9052 4.9052 6.3876 6.3876 8.8972 8.8972 8.9418 8.9418 10.3799 10.3799 10.6172 10.6172 10.7273 10.7273 10.8918 10.8918 11.0684 11.0684 11.1687 11.1687 11.2230 11.2230 11.3840 11.3840 11.4337 11.4337 11.5550 11.5550 11.5860 11.5860 11.8073 11.8073 11.9627 11.9627 12.1045 12.1045 12.2172 12.2172 12.2349 12.2349 12.4938 12.4938 12.5404 12.5404 12.6585 12.6585 12.7555 12.7555 12.7856 12.7856 12.8382 12.8382 12.8644 12.8644 12.8959 12.8959 13.0150 13.0150 13.0744 13.0744 13.2860 13.2860 13.4630 13.4630 13.5846 13.5846 14.1981 14.1981 15.2837 15.2837 17.1405 17.1405 17.1655 17.1655 17.3830 17.3830 17.7946 17.7946 18.0811 18.0811 19.8793 19.8793 20.0782 20.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5680 0.5680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2535 ( 3256 PWs) bands (ev): -0.9653 -0.9653 -0.9455 -0.9455 -0.9433 -0.9433 -0.9318 -0.9318 -0.1530 -0.1530 -0.1292 -0.1292 -0.1158 -0.1158 -0.1007 -0.1007 -0.0817 -0.0817 -0.0495 -0.0495 5.2472 5.2472 6.7013 6.7013 8.8596 8.8596 9.2508 9.2508 9.9617 9.9617 10.5457 10.5457 10.5888 10.5888 10.7626 10.7626 10.9673 10.9673 11.0860 11.0860 11.2945 11.2945 11.4414 11.4414 11.4743 11.4743 11.5407 11.5407 11.5993 11.5993 11.8236 11.8236 11.8648 11.8648 11.9488 11.9488 12.1650 12.1650 12.2729 12.2729 12.4114 12.4114 12.5558 12.5558 12.6815 12.6815 12.7087 12.7087 12.7345 12.7345 12.7874 12.7874 12.9658 12.9658 12.9894 12.9894 13.0243 13.0243 13.0804 13.0804 13.3214 13.3214 13.3844 13.3844 13.5754 13.5754 14.0737 14.0737 14.2650 14.2650 15.0756 15.0756 16.6087 16.6087 16.9956 16.9956 18.2493 18.2493 18.9758 18.9758 20.1028 20.1028 20.2229 20.2229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7207 0.7207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.5069 ( 3258 PWs) bands (ev): -0.9602 -0.9602 -0.9521 -0.9521 -0.9342 -0.9342 -0.9284 -0.9284 -0.1477 -0.1477 -0.1336 -0.1336 -0.1090 -0.1090 -0.0952 -0.0952 -0.0697 -0.0697 -0.0586 -0.0586 6.2221 6.2221 7.2944 7.2944 8.1994 8.1994 9.0549 9.0549 10.0455 10.0455 10.1197 10.1197 10.2913 10.2913 10.9010 10.9010 10.9544 10.9544 11.1847 11.1847 11.3093 11.3093 11.3830 11.3830 11.3944 11.3944 11.5280 11.5280 11.6194 11.6194 11.6873 11.6873 11.8405 11.8405 11.9066 11.9066 11.9974 11.9974 12.0109 12.0109 12.3898 12.3898 12.6932 12.6932 12.7013 12.7013 12.7703 12.7703 12.8055 12.8055 12.8650 12.8650 12.9277 12.9277 12.9854 12.9854 13.0402 13.0402 13.0650 13.0650 13.2569 13.2569 13.3305 13.3305 13.5845 13.5845 13.6187 13.6187 14.0748 14.0748 14.4222 14.4222 15.0635 15.0635 15.1495 15.1495 19.1009 19.1009 19.5504 19.5504 20.5776 20.5776 20.8943 20.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5691 0.5691 0.0969 0.0969 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 3245 PWs) bands (ev): -0.9659 -0.9659 -0.9553 -0.9553 -0.9405 -0.9405 -0.9373 -0.9373 -0.1554 -0.1554 -0.1348 -0.1348 -0.1215 -0.1215 -0.1089 -0.1089 -0.0838 -0.0838 -0.0421 -0.0421 4.6335 4.6335 7.0245 7.0245 8.0256 8.0256 9.6720 9.6720 10.5477 10.5477 10.5644 10.5644 10.6833 10.6833 10.8214 10.8214 11.0965 11.0965 11.1071 11.1071 11.3207 11.3207 11.3988 11.3988 11.4276 11.4276 11.5123 11.5123 11.5477 11.5477 11.8539 11.8539 11.9743 11.9743 12.0698 12.0698 12.1571 12.1571 12.1812 12.1812 12.3948 12.3948 12.5934 12.5934 12.6489 12.6489 12.8142 12.8142 12.8204 12.8204 12.8886 12.8886 12.9682 12.9682 12.9953 12.9953 13.0103 13.0103 13.1202 13.1202 13.3046 13.3046 13.3408 13.3408 13.5877 13.5877 14.8063 14.8063 14.8815 14.8815 15.4270 15.4270 17.3804 17.3804 17.9118 17.9118 18.1514 18.1514 18.2771 18.2771 18.5497 18.5497 19.6366 19.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5114 0.5114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.2535 ( 3265 PWs) bands (ev): -0.9653 -0.9653 -0.9506 -0.9506 -0.9433 -0.9433 -0.9322 -0.9322 -0.1518 -0.1518 -0.1392 -0.1392 -0.1184 -0.1184 -0.0994 -0.0994 -0.0752 -0.0752 -0.0537 -0.0537 4.9819 4.9819 7.2614 7.2614 8.3518 8.3518 9.3344 9.3344 10.2847 10.2847 10.5014 10.5014 10.6815 10.6815 10.8425 10.8425 10.9472 10.9472 11.0414 11.0414 11.1915 11.1915 11.4470 11.4470 11.4872 11.4872 11.5582 11.5582 11.5723 11.5723 11.8628 11.8628 11.8987 11.8987 11.9825 11.9825 12.1078 12.1078 12.2674 12.2674 12.3732 12.3732 12.5539 12.5539 12.6514 12.6514 12.7790 12.7790 12.8181 12.8181 12.8463 12.8463 12.9787 12.9787 13.0114 13.0114 13.0983 13.0983 13.1442 13.1442 13.2766 13.2766 13.3600 13.3600 13.4562 13.4562 13.9047 13.9047 14.9364 14.9364 15.4517 15.4517 15.6698 15.6698 15.9028 15.9028 18.9002 18.9002 19.3046 19.3046 20.0391 20.0391 20.0767 20.0767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.5069 ( 3264 PWs) bands (ev): -0.9624 -0.9624 -0.9507 -0.9507 -0.9394 -0.9394 -0.9292 -0.9292 -0.1506 -0.1506 -0.1349 -0.1349 -0.1156 -0.1156 -0.0943 -0.0943 -0.0654 -0.0654 -0.0590 -0.0590 5.9820 5.9820 7.2913 7.2913 8.6138 8.6138 9.0649 9.0649 9.6871 9.6871 10.1488 10.1488 10.6624 10.6624 10.6936 10.6936 11.0836 11.0836 11.2249 11.2249 11.3252 11.3252 11.3705 11.3705 11.3880 11.3880 11.5809 11.5809 11.6467 11.6467 11.6613 11.6613 11.8626 11.8626 11.9362 11.9362 12.0326 12.0326 12.0678 12.0678 12.3150 12.3150 12.6674 12.6674 12.7283 12.7283 12.8300 12.8300 12.8869 12.8869 12.9197 12.9197 12.9528 12.9528 12.9845 12.9845 13.0445 13.0445 13.1575 13.1575 13.2511 13.2511 13.2965 13.2965 13.4864 13.4864 13.5549 13.5549 14.0864 14.0864 14.1052 14.1052 15.3467 15.3467 15.5799 15.5799 18.2774 18.2774 18.4034 18.4034 20.1296 20.1296 20.6435 20.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9212 0.9212 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 3244 PWs) bands (ev): -0.9619 -0.9619 -0.9469 -0.9469 -0.9441 -0.9441 -0.9333 -0.9333 -0.1494 -0.1494 -0.1350 -0.1350 -0.1262 -0.1262 -0.0948 -0.0948 -0.0714 -0.0714 -0.0466 -0.0466 5.5188 5.5188 5.9933 5.9933 7.5034 7.5034 9.9301 9.9301 10.4208 10.4208 10.7095 10.7095 10.7376 10.7376 10.7679 10.7679 11.0022 11.0022 11.0560 11.0560 11.2519 11.2519 11.3334 11.3334 11.4320 11.4320 11.7469 11.7469 11.7625 11.7625 11.8878 11.8878 11.9895 11.9895 12.0737 12.0737 12.1414 12.1414 12.2035 12.2035 12.2157 12.2157 12.5659 12.5659 12.6227 12.6227 12.8041 12.8041 12.8552 12.8552 12.8708 12.8708 12.8873 12.8873 12.9199 12.9199 12.9748 12.9748 13.0070 13.0070 13.0944 13.0944 13.3105 13.3105 13.5716 13.5716 14.9869 14.9869 16.2839 16.2839 16.6547 16.6547 16.8087 16.8087 17.0373 17.0373 17.7212 17.7212 18.0902 18.0902 18.1404 18.1404 19.0375 19.0375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7732 0.7732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.2535 ( 3246 PWs) bands (ev): -0.9616 -0.9616 -0.9445 -0.9445 -0.9403 -0.9403 -0.9301 -0.9301 -0.1485 -0.1485 -0.1254 -0.1254 -0.1134 -0.1134 -0.0971 -0.0971 -0.0802 -0.0802 -0.0535 -0.0535 5.8386 5.8386 6.3240 6.3240 7.8389 7.8389 9.6921 9.6921 10.0501 10.0501 10.5828 10.5828 10.7373 10.7373 10.7438 10.7438 10.8463 10.8463 11.0091 11.0091 11.2454 11.2454 11.4170 11.4170 11.5653 11.5653 11.6335 11.6335 11.7075 11.7075 11.7907 11.7907 11.8668 11.8668 11.9112 11.9112 12.0914 12.0914 12.2112 12.2112 12.3211 12.3211 12.5414 12.5414 12.5786 12.5786 12.7601 12.7601 12.8008 12.8008 12.8566 12.8566 12.9568 12.9568 12.9854 12.9854 13.0194 13.0194 13.0367 13.0367 13.1953 13.1953 13.3438 13.3438 13.4139 13.4139 14.5684 14.5684 14.8469 14.8469 15.2139 15.2139 15.6831 15.6831 17.0577 17.0577 17.5587 17.5587 19.8314 19.8314 20.4740 20.4740 20.8371 20.8371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.5069 ( 3259 PWs) bands (ev): -0.9599 -0.9599 -0.9448 -0.9448 -0.9347 -0.9347 -0.9240 -0.9240 -0.1455 -0.1455 -0.1186 -0.1186 -0.1043 -0.1043 -0.0925 -0.0925 -0.0799 -0.0799 -0.0644 -0.0644 6.7284 6.7284 7.1529 7.1529 8.3655 8.3655 8.8956 8.8956 9.0153 9.0153 9.9881 9.9881 10.6582 10.6582 10.6893 10.6893 11.0261 11.0261 11.2439 11.2439 11.2780 11.2780 11.2972 11.2972 11.4472 11.4472 11.4751 11.4751 11.6294 11.6294 11.6961 11.6961 11.8330 11.8330 11.9137 11.9137 12.0129 12.0129 12.1048 12.1048 12.2622 12.2622 12.5967 12.5967 12.7348 12.7348 12.8022 12.8022 12.8467 12.8467 12.8696 12.8696 12.9203 12.9203 12.9760 12.9760 13.0445 13.0445 13.0885 13.0885 13.2067 13.2067 13.3719 13.3719 13.3912 13.3912 13.5394 13.5394 13.8368 13.8368 14.1054 14.1054 15.7397 15.7397 16.6658 16.6658 18.5985 18.5985 19.0343 19.0343 20.3107 20.3107 20.3705 20.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9733 0.9733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5883 ev ! total energy = -883.73866505 Ry Harris-Foulkes estimate = -883.73866505 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.41979867 Ry hartree contribution = 174.67976492 Ry xc contribution = -343.29198490 Ry ewald contribution = -602.70584426 Ry smearing contrib. (-TS) = -0.00080215 Ry convergence has been achieved in 9 iterations Writing output data file InNi3.save init_run : 1.66s CPU 1.74s WALL ( 1 calls) electrons : 36.10s CPU 36.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.21s CPU 1.25s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.88s CPU 31.42s WALL ( 9 calls) sum_band : 4.26s CPU 4.28s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.96s CPU 0.99s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 285 calls) cegterg : 29.82s CPU 30.29s WALL ( 135 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.26s WALL ( 135 calls) addusdens : 0.29s CPU 0.30s WALL ( 9 calls) Called by *egterg: h_psi : 14.55s CPU 14.95s WALL ( 565 calls) s_psi : 3.25s CPU 3.24s WALL ( 565 calls) g_psi : 0.04s CPU 0.03s WALL ( 415 calls) cdiaghg : 10.26s CPU 10.36s WALL ( 550 calls) cegterg:over : 1.12s CPU 1.12s WALL ( 415 calls) cegterg:upda : 0.70s CPU 0.74s WALL ( 415 calls) cegterg:last : 0.28s CPU 0.29s WALL ( 135 calls) cdiaghg:chol : 0.64s CPU 0.65s WALL ( 550 calls) cdiaghg:inve : 0.46s CPU 0.47s WALL ( 550 calls) cdiaghg:para : 0.81s CPU 0.84s WALL ( 1100 calls) Called by h_psi: h_psi:vloc : 10.08s CPU 10.46s WALL ( 565 calls) h_psi:vnl : 4.42s CPU 4.44s WALL ( 565 calls) add_vuspsi : 2.51s CPU 2.53s WALL ( 565 calls) General routines calbec : 2.59s CPU 2.58s WALL ( 700 calls) fft : 0.08s CPU 0.07s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 11.08s CPU 11.43s WALL ( 191116 calls) interpolate : 0.04s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 4.37s CPU 4.56s WALL ( 191486 calls) PWSCF : 40.68s CPU 42.44s WALL This run was terminated on: 19:35:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=