Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:31:12 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 44 12 2079 974 144 Max 74 45 13 2082 987 147 Sum 5293 3205 913 149767 70461 10505 bravais-lattice index = 14 lattice parameter (alat) = 16.6135 a.u. unit-cell volume = 1914.3179 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 278.0000 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)= 16.613526 celldm(2)= 1.000000 celldm(3)= 0.482057 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 0.482057 ) 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 2.074445 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 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) K 9.00 39.09830 K( 1.00) Ni 10.00 58.69340 Ni( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.4148891), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8297782), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4148891), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8297782), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4148891), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8297782), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.2666667 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.2666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 Dense grid: 149767 G-vectors FFT dimensions: ( 90, 90, 45) Smooth grid: 70461 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 248, 176) NL pseudopotentials 0.77 Mb ( 124, 408) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2081) G-vector shells 0.01 Mb ( 985) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.66 Mb ( 248, 704) Each subspace H/S matrix 0.21 Mb ( 117, 117) Each matrix 2.19 Mb ( 408, 2, 176) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 145.95429, renormalised to 146.00000 Starting wfc are 214 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 70.9 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 19.4 secs total energy = -1519.08987659 Ry Harris-Foulkes estimate = -1521.98871000 Ry estimated scf accuracy < 3.30846937 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 6.7 total cpu time spent up to now is 36.0 secs total energy = -1514.06493078 Ry Harris-Foulkes estimate = -1537.58524446 Ry estimated scf accuracy < 137.96648008 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 4.9 total cpu time spent up to now is 50.0 secs total energy = -1521.51734964 Ry Harris-Foulkes estimate = -1521.63658364 Ry estimated scf accuracy < 0.56481210 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.3 secs total energy = -1521.49141022 Ry Harris-Foulkes estimate = -1521.55081217 Ry estimated scf accuracy < 0.33427449 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 1.9 total cpu time spent up to now is 66.6 secs total energy = -1521.49618231 Ry Harris-Foulkes estimate = -1521.51020600 Ry estimated scf accuracy < 0.03013691 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 5.7 total cpu time spent up to now is 80.2 secs total energy = -1521.50352549 Ry Harris-Foulkes estimate = -1521.50510995 Ry estimated scf accuracy < 0.00718103 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-06, avg # of iterations = 2.0 total cpu time spent up to now is 88.3 secs total energy = -1521.50434343 Ry Harris-Foulkes estimate = -1521.50446276 Ry estimated scf accuracy < 0.00069695 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 3.2 total cpu time spent up to now is 97.4 secs total energy = -1521.50440405 Ry Harris-Foulkes estimate = -1521.50443965 Ry estimated scf accuracy < 0.00007424 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 2.4 total cpu time spent up to now is 106.4 secs total energy = -1521.50441744 Ry Harris-Foulkes estimate = -1521.50442026 Ry estimated scf accuracy < 0.00001433 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-09, avg # of iterations = 2.3 total cpu time spent up to now is 115.2 secs total energy = -1521.50441927 Ry Harris-Foulkes estimate = -1521.50441992 Ry estimated scf accuracy < 0.00000313 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.6 total cpu time spent up to now is 123.9 secs total energy = -1521.50441971 Ry Harris-Foulkes estimate = -1521.50441975 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-11, avg # of iterations = 3.2 total cpu time spent up to now is 137.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8777 PWs) bands (ev): -20.8023 -20.8023 -4.9141 -4.9141 -4.9038 -4.9038 -4.8479 -4.8479 -4.8246 -4.8246 -4.8208 -4.8208 -4.8089 -4.8089 -4.7794 -4.7794 -4.7638 -4.7638 -4.7630 -4.7630 -4.7357 -4.7357 -4.7309 -4.7309 -4.6968 -4.6968 -4.6943 -4.6943 -4.6869 -4.6869 -4.6867 -4.6867 -4.6812 -4.6812 -4.6809 -4.6809 -4.6574 -4.6574 -4.4821 -4.4821 -4.2320 -4.2320 -4.1986 -4.1986 -4.0699 -4.0699 -4.0513 -4.0513 -4.0053 -4.0053 -3.9875 -3.9875 -3.9663 -3.9663 -3.9542 -3.9542 -3.9503 -3.9503 -3.9348 -3.9348 -3.8988 -3.8988 -3.8916 -3.8916 -3.8809 -3.8809 -3.8480 -3.8480 -3.8380 -3.8380 -3.8263 -3.8263 -3.8198 -3.8198 -3.8173 -3.8173 -3.8081 -3.8081 -3.7898 -3.7898 -3.7819 -3.7819 -3.7765 -3.7765 -3.7391 -3.7391 -3.7289 -3.7289 -3.6861 -3.6861 -3.6832 -3.6832 -3.6356 -3.6356 -3.5778 -3.5778 -3.5741 -3.5741 0.4928 0.4928 2.7956 2.7956 2.7959 2.7959 2.9417 2.9417 4.1721 4.1721 4.1968 4.1968 6.9665 6.9665 7.7427 7.7427 7.7719 7.7719 7.8253 7.8253 7.9155 7.9155 8.0035 8.0035 8.1608 8.1608 8.2947 8.2947 8.3205 8.3205 8.4715 8.4715 8.5450 8.5450 9.0418 9.0418 9.1133 9.1133 9.5249 9.5249 9.6964 9.6964 10.1808 10.1808 10.2757 10.2757 11.3966 11.3966 12.0210 12.0210 12.2998 12.2998 12.4387 12.4387 12.4494 12.4494 12.5331 12.5331 12.6713 12.6713 12.7714 12.7714 13.2433 13.2433 13.2921 13.2921 13.4268 13.4268 13.5543 13.5543 13.5682 13.5682 13.6309 13.6309 14.1169 14.1169 14.2005 14.2005 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 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0.0000 k = 0.0000 0.0000 0.4149 ( 8777 PWs) bands (ev): -20.8004 -20.8004 -4.8831 -4.8831 -4.8761 -4.8761 -4.8361 -4.8361 -4.8271 -4.8271 -4.8105 -4.8105 -4.8058 -4.8058 -4.7829 -4.7829 -4.7597 -4.7597 -4.7498 -4.7498 -4.7457 -4.7457 -4.7275 -4.7275 -4.6940 -4.6940 -4.6931 -4.6931 -4.6864 -4.6864 -4.6817 -4.6817 -4.6751 -4.6751 -4.6735 -4.6735 -4.6718 -4.6718 -4.4924 -4.4924 -4.2310 -4.2310 -4.2200 -4.2200 -4.0549 -4.0549 -4.0406 -4.0406 -3.9957 -3.9957 -3.9867 -3.9867 -3.9719 -3.9719 -3.9713 -3.9713 -3.9582 -3.9582 -3.9494 -3.9494 -3.9427 -3.9427 -3.8929 -3.8929 -3.8659 -3.8659 -3.8572 -3.8572 -3.8488 -3.8488 -3.8244 -3.8244 -3.8201 -3.8201 -3.8095 -3.8095 -3.8008 -3.8008 -3.7624 -3.7624 -3.7592 -3.7592 -3.7592 -3.7592 -3.7260 -3.7260 -3.7149 -3.7149 -3.7052 -3.7052 -3.6899 -3.6899 -3.6817 -3.6817 -3.6305 -3.6305 -3.5989 -3.5989 0.8561 0.8561 3.1552 3.1552 3.1561 3.1561 3.3499 3.3499 4.4861 4.4861 4.5115 4.5115 6.1434 6.1434 7.3118 7.3118 7.3786 7.3786 7.3955 7.3955 7.9521 7.9521 8.0034 8.0034 8.0220 8.0220 8.2982 8.2982 8.3377 8.3377 8.4131 8.4131 8.4532 8.4532 8.8990 8.8990 9.4344 9.4344 9.4774 9.4774 9.5981 9.5981 9.6872 9.6872 9.7885 9.7885 9.8191 9.8191 10.6868 10.6868 10.7530 10.7530 11.3153 11.3153 11.3166 11.3166 12.2334 12.2334 12.9246 12.9246 13.2646 13.2646 13.4037 13.4037 13.6343 13.6343 13.9125 13.9125 14.1009 14.1009 14.5806 14.5806 15.1320 15.1321 15.1407 15.1407 15.2193 15.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.8298 ( 8842 PWs) bands (ev): -20.7974 -20.7974 -4.8509 -4.8509 -4.8367 -4.8367 -4.8343 -4.8343 -4.8219 -4.8219 -4.8106 -4.8106 -4.8017 -4.8017 -4.7749 -4.7749 -4.7436 -4.7436 -4.7416 -4.7416 -4.7151 -4.7151 -4.7069 -4.7069 -4.7011 -4.7011 -4.6952 -4.6952 -4.6824 -4.6824 -4.6757 -4.6757 -4.6745 -4.6745 -4.6741 -4.6741 -4.6703 -4.6703 -4.5153 -4.5153 -4.2459 -4.2459 -4.2210 -4.2210 -4.0621 -4.0621 -4.0337 -4.0337 -3.9944 -3.9944 -3.9794 -3.9794 -3.9761 -3.9761 -3.9637 -3.9637 -3.9538 -3.9538 -3.9382 -3.9382 -3.9262 -3.9262 -3.9140 -3.9140 -3.9065 -3.9065 -3.8582 -3.8582 -3.8547 -3.8547 -3.8290 -3.8290 -3.8137 -3.8137 -3.8130 -3.8130 -3.7994 -3.7994 -3.7990 -3.7990 -3.7768 -3.7768 -3.7649 -3.7649 -3.7511 -3.7511 -3.7295 -3.7295 -3.7141 -3.7141 -3.7131 -3.7131 -3.6637 -3.6637 -3.6334 -3.6334 -3.6326 -3.6326 1.9344 1.9344 3.8218 3.8218 4.2059 4.2059 4.2098 4.2098 4.4969 4.4969 5.2970 5.2970 5.3159 5.3159 5.8566 5.8566 5.8613 5.8613 6.4913 6.4913 7.5606 7.5606 7.6038 7.6038 8.0528 8.0528 8.3011 8.3011 8.3795 8.3795 8.4225 8.4225 8.5043 8.5043 8.5534 8.5534 8.5670 8.5670 8.7464 8.7464 8.8556 8.8556 8.9953 8.9953 9.0412 9.0412 10.6914 10.6914 10.8987 10.8987 10.9627 10.9627 11.6816 11.6816 11.7196 11.7196 12.0028 12.0028 12.9650 12.9650 13.0336 13.0336 13.2183 13.2183 13.2296 13.2296 13.3930 13.3930 13.4176 13.4176 13.5925 13.5925 14.2619 14.2619 14.4172 14.4172 14.4334 14.4334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 ( 8786 PWs) bands (ev): -20.8023 -20.8023 -4.9045 -4.9045 -4.8877 -4.8877 -4.8416 -4.8416 -4.8375 -4.8375 -4.8157 -4.8157 -4.8049 -4.8049 -4.7857 -4.7857 -4.7686 -4.7686 -4.7557 -4.7557 -4.7492 -4.7492 -4.7289 -4.7289 -4.7172 -4.7172 -4.7088 -4.7088 -4.6874 -4.6874 -4.6856 -4.6856 -4.6814 -4.6814 -4.6735 -4.6735 -4.6566 -4.6566 -4.4833 -4.4833 -4.2326 -4.2326 -4.2008 -4.2008 -4.0477 -4.0477 -4.0277 -4.0277 -4.0136 -4.0136 -3.9860 -3.9860 -3.9765 -3.9765 -3.9703 -3.9703 -3.9533 -3.9533 -3.9288 -3.9288 -3.9076 -3.9076 -3.8883 -3.8883 -3.8727 -3.8727 -3.8569 -3.8569 -3.8518 -3.8518 -3.8345 -3.8345 -3.8210 -3.8210 -3.8128 -3.8128 -3.8057 -3.8057 -3.7875 -3.7875 -3.7675 -3.7675 -3.7508 -3.7508 -3.7332 -3.7332 -3.7018 -3.7018 -3.6805 -3.6805 -3.6750 -3.6750 -3.6458 -3.6458 -3.6150 -3.6150 -3.5907 -3.5907 0.7345 0.7345 1.6575 1.6575 2.6381 2.6381 3.7010 3.7010 4.8427 4.8427 4.8999 4.8999 6.4672 6.4672 6.6374 6.6374 7.7674 7.7674 7.8654 7.8654 7.9980 7.9980 8.1453 8.1453 8.1618 8.1618 8.2863 8.2863 8.3120 8.3120 8.4111 8.4111 8.5239 8.5239 8.9152 8.9152 8.9594 8.9594 9.5089 9.5089 9.5916 9.5916 9.9906 9.9906 10.7941 10.7941 10.8707 10.8707 11.5488 11.5488 11.7519 11.7519 12.1434 12.1434 12.4316 12.4316 12.5799 12.5799 12.8764 12.8764 13.0675 13.0675 13.4848 13.4848 13.9647 13.9647 14.1013 14.1013 14.1793 14.1793 14.3353 14.3353 14.5282 14.5282 14.6389 14.6389 15.2211 15.2211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.4149 ( 8794 PWs) bands (ev): -20.8004 -20.8004 -4.8792 -4.8792 -4.8729 -4.8729 -4.8428 -4.8428 -4.8279 -4.8279 -4.8098 -4.8098 -4.8054 -4.8054 -4.7744 -4.7744 -4.7582 -4.7582 -4.7548 -4.7548 -4.7470 -4.7470 -4.7246 -4.7246 -4.7067 -4.7067 -4.6970 -4.6970 -4.6856 -4.6856 -4.6827 -4.6827 -4.6785 -4.6785 -4.6709 -4.6709 -4.6682 -4.6682 -4.4915 -4.4915 -4.2286 -4.2286 -4.2212 -4.2212 -4.0375 -4.0375 -4.0225 -4.0225 -3.9997 -3.9997 -3.9854 -3.9854 -3.9814 -3.9814 -3.9747 -3.9747 -3.9627 -3.9627 -3.9572 -3.9572 -3.9408 -3.9408 -3.8889 -3.8889 -3.8694 -3.8694 -3.8534 -3.8534 -3.8419 -3.8419 -3.8311 -3.8311 -3.8189 -3.8189 -3.8139 -3.8139 -3.7943 -3.7943 -3.7872 -3.7872 -3.7582 -3.7582 -3.7482 -3.7482 -3.7324 -3.7324 -3.7239 -3.7239 -3.6920 -3.6920 -3.6764 -3.6764 -3.6608 -3.6608 -3.6454 -3.6454 -3.6163 -3.6163 1.1001 1.1001 2.0329 2.0329 2.9874 2.9874 4.0556 4.0556 5.1855 5.1855 5.2138 5.2138 6.3257 6.3257 6.6578 6.6578 6.8370 6.8370 7.4148 7.4148 7.8417 7.8417 8.0028 8.0028 8.0648 8.0648 8.0907 8.0907 8.2581 8.2581 8.4592 8.4592 8.4973 8.4973 8.7850 8.7850 8.9062 8.9062 8.9852 8.9852 9.1972 9.1972 9.6222 9.6222 9.9530 9.9530 10.3768 10.3768 10.8548 10.8548 11.0089 11.0089 11.4992 11.4992 11.8131 11.8131 12.5011 12.5011 12.7346 12.7346 12.9392 12.9392 13.3859 13.3859 13.5469 13.5469 13.9720 13.9720 14.2219 14.2219 15.0992 15.0992 15.2107 15.2107 15.3477 15.3477 15.5261 15.5261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.8298 ( 8795 PWs) bands (ev): -20.7974 -20.7974 -4.8522 -4.8522 -4.8379 -4.8379 -4.8339 -4.8339 -4.8198 -4.8198 -4.8113 -4.8113 -4.8013 -4.8013 -4.7655 -4.7655 -4.7490 -4.7490 -4.7356 -4.7356 -4.7223 -4.7223 -4.7054 -4.7054 -4.7000 -4.7000 -4.6976 -4.6976 -4.6872 -4.6872 -4.6817 -4.6817 -4.6769 -4.6769 -4.6721 -4.6721 -4.6661 -4.6661 -4.5127 -4.5127 -4.2489 -4.2489 -4.2190 -4.2190 -4.0456 -4.0456 -4.0261 -4.0261 -4.0040 -4.0040 -3.9945 -3.9945 -3.9765 -3.9765 -3.9658 -3.9658 -3.9609 -3.9609 -3.9411 -3.9411 -3.9292 -3.9292 -3.9084 -3.9084 -3.8965 -3.8965 -3.8674 -3.8674 -3.8372 -3.8372 -3.8335 -3.8335 -3.8190 -3.8190 -3.8087 -3.8087 -3.8011 -3.8011 -3.7797 -3.7797 -3.7733 -3.7733 -3.7644 -3.7644 -3.7500 -3.7500 -3.7288 -3.7288 -3.7146 -3.7146 -3.6958 -3.6958 -3.6862 -3.6862 -3.6508 -3.6508 -3.6335 -3.6335 2.1806 2.1806 3.1257 3.1257 4.0006 4.0006 4.0655 4.0655 4.9143 4.9143 5.0563 5.0563 5.5827 5.5827 6.1944 6.1944 6.2107 6.2107 7.1516 7.1516 7.5408 7.5408 7.6529 7.6529 8.0985 8.0985 8.1385 8.1385 8.2790 8.2790 8.3893 8.3893 8.4629 8.4629 8.5248 8.5248 8.6478 8.6478 8.7352 8.7352 8.9931 8.9931 9.0162 9.0162 9.2524 9.2524 9.4005 9.4005 10.2132 10.2132 11.1034 11.1034 11.2105 11.2105 11.4672 11.4672 11.5342 11.5342 11.9815 11.9815 12.7629 12.7629 13.0819 13.0819 13.4080 13.4080 13.7003 13.7003 13.8251 13.8251 14.0165 14.0165 14.3849 14.3849 15.1122 15.1122 15.6073 15.6073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 8793 PWs) bands (ev): -20.8023 -20.8023 -4.8994 -4.8994 -4.8667 -4.8667 -4.8647 -4.8647 -4.8286 -4.8286 -4.8134 -4.8134 -4.8109 -4.8109 -4.7772 -4.7772 -4.7741 -4.7741 -4.7582 -4.7582 -4.7385 -4.7385 -4.7345 -4.7345 -4.7228 -4.7228 -4.7146 -4.7146 -4.6999 -4.6999 -4.6829 -4.6829 -4.6809 -4.6809 -4.6770 -4.6770 -4.6532 -4.6532 -4.4838 -4.4838 -4.2331 -4.2331 -4.2018 -4.2018 -4.0266 -4.0266 -4.0234 -4.0234 -4.0111 -4.0111 -3.9980 -3.9980 -3.9725 -3.9725 -3.9639 -3.9639 -3.9552 -3.9552 -3.9431 -3.9431 -3.9207 -3.9207 -3.8847 -3.8847 -3.8587 -3.8587 -3.8580 -3.8580 -3.8462 -3.8462 -3.8432 -3.8432 -3.8423 -3.8423 -3.8145 -3.8145 -3.8126 -3.8126 -3.7746 -3.7746 -3.7435 -3.7435 -3.7416 -3.7416 -3.7108 -3.7108 -3.6981 -3.6981 -3.6927 -3.6927 -3.6626 -3.6626 -3.6624 -3.6624 -3.6186 -3.6186 -3.6140 -3.6140 1.1279 1.1279 1.1283 1.1283 2.3940 2.3940 4.6081 4.6081 4.6205 4.6205 5.0265 5.0265 6.5978 6.5978 6.6289 6.6289 6.6871 6.6871 8.1094 8.1094 8.1306 8.1306 8.1650 8.1650 8.2624 8.2624 8.3222 8.3222 8.3706 8.3706 8.5232 8.5232 8.7335 8.7335 8.9586 8.9586 8.9616 8.9616 9.0585 9.0585 9.1786 9.1786 10.0681 10.0681 10.0823 10.0823 10.5762 10.5762 11.9731 11.9731 12.1870 12.1870 12.2098 12.2098 12.5829 12.5829 12.6982 12.6982 13.3512 13.3512 13.4328 13.4328 13.8472 13.8472 13.8568 13.8568 13.9857 13.9857 14.0201 14.0201 14.2843 14.2843 14.8346 14.8346 15.1081 15.1081 15.1569 15.1569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0905 0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.4149 ( 8802 PWs) bands (ev): -20.8004 -20.8004 -4.8788 -4.8788 -4.8691 -4.8691 -4.8469 -4.8469 -4.8270 -4.8270 -4.8116 -4.8116 -4.8061 -4.8061 -4.7705 -4.7705 -4.7651 -4.7651 -4.7523 -4.7523 -4.7310 -4.7310 -4.7220 -4.7220 -4.7182 -4.7182 -4.6992 -4.6992 -4.6967 -4.6967 -4.6831 -4.6831 -4.6762 -4.6762 -4.6707 -4.6707 -4.6655 -4.6655 -4.4909 -4.4909 -4.2274 -4.2274 -4.2218 -4.2218 -4.0266 -4.0266 -4.0086 -4.0086 -4.0063 -4.0063 -3.9887 -3.9887 -3.9802 -3.9802 -3.9767 -3.9767 -3.9665 -3.9665 -3.9618 -3.9618 -3.9382 -3.9382 -3.8795 -3.8795 -3.8689 -3.8689 -3.8610 -3.8610 -3.8550 -3.8550 -3.8427 -3.8427 -3.8147 -3.8147 -3.8089 -3.8089 -3.7866 -3.7866 -3.7854 -3.7854 -3.7574 -3.7574 -3.7527 -3.7527 -3.7268 -3.7268 -3.7060 -3.7060 -3.6923 -3.6923 -3.6886 -3.6886 -3.6648 -3.6648 -3.6494 -3.6494 -3.6177 -3.6177 1.4976 1.4976 1.4982 1.4982 2.7444 2.7444 4.9425 4.9425 4.9533 4.9533 5.3546 5.3546 6.4738 6.4738 6.4898 6.4898 6.8918 6.8918 7.3628 7.3628 7.3752 7.3752 7.6975 7.6975 8.1931 8.1931 8.3021 8.3021 8.3175 8.3175 8.5499 8.5499 8.5631 8.5631 8.6059 8.6059 8.6480 8.6480 9.0588 9.0588 9.1785 9.1785 9.5518 9.5518 9.7856 9.7856 9.7931 9.7931 11.2633 11.2633 11.3311 11.3311 11.3662 11.3662 11.9937 11.9937 12.2992 12.2992 13.4046 13.4046 13.4704 13.4704 13.5140 13.5140 13.6192 13.6192 14.0985 14.0985 14.3324 14.3324 14.4113 14.4113 15.0620 15.0620 15.0686 15.0686 15.1553 15.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.5774 0.8298 ( 8781 PWs) bands (ev): -20.7974 -20.7974 -4.8534 -4.8534 -4.8392 -4.8392 -4.8327 -4.8327 -4.8174 -4.8174 -4.8132 -4.8132 -4.8005 -4.8005 -4.7541 -4.7541 -4.7499 -4.7499 -4.7435 -4.7435 -4.7273 -4.7273 -4.6999 -4.6999 -4.6950 -4.6950 -4.6929 -4.6929 -4.6915 -4.6915 -4.6893 -4.6893 -4.6868 -4.6868 -4.6667 -4.6667 -4.6641 -4.6641 -4.5113 -4.5113 -4.2505 -4.2505 -4.2181 -4.2181 -4.0336 -4.0336 -4.0285 -4.0285 -4.0034 -4.0034 -3.9910 -3.9910 -3.9899 -3.9899 -3.9689 -3.9689 -3.9584 -3.9584 -3.9486 -3.9486 -3.9314 -3.9314 -3.8927 -3.8927 -3.8927 -3.8927 -3.8803 -3.8803 -3.8433 -3.8433 -3.8355 -3.8355 -3.8089 -3.8089 -3.8039 -3.8039 -3.7963 -3.7963 -3.7805 -3.7805 -3.7587 -3.7587 -3.7544 -3.7544 -3.7479 -3.7479 -3.7389 -3.7389 -3.7328 -3.7328 -3.6969 -3.6969 -3.6740 -3.6740 -3.6620 -3.6620 -3.6383 -3.6383 2.5838 2.5838 2.5850 2.5850 3.7493 3.7493 4.4575 4.4575 4.4591 4.4591 5.4151 5.4151 5.8130 5.8130 5.8192 5.8192 6.8552 6.8552 7.2508 7.2508 7.6846 7.6846 7.7312 7.7312 7.9155 7.9155 7.9804 7.9804 8.0013 8.0013 8.2656 8.2656 8.6083 8.6083 8.6639 8.6639 8.6813 8.6813 8.7797 8.7797 8.9639 8.9639 9.0978 9.0978 9.4465 9.4465 9.5195 9.5195 10.2857 10.2857 10.5633 10.5633 10.6668 10.6668 10.6725 10.6725 11.4704 11.4704 11.4852 11.4852 12.2494 12.2494 13.6839 13.6839 13.6839 13.6839 14.5353 14.5353 14.5457 14.5457 14.5772 14.5772 14.7150 14.7150 15.1849 15.1849 15.3360 15.3360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2045 0.2045 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5448 ev ! total energy = -1521.50441977 Ry Harris-Foulkes estimate = -1521.50441977 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -547.80319952 Ry hartree contribution = 407.00860419 Ry xc contribution = -510.81909369 Ry ewald contribution = -869.89061322 Ry smearing contrib. (-TS) = -0.00011752 Ry convergence has been achieved in 12 iterations Writing output data file KIn9Ni2.save init_run : 4.66s CPU 4.78s WALL ( 1 calls) electrons : 127.65s CPU 128.77s WALL ( 1 calls) Called by init_run: wfcinit : 4.04s CPU 4.10s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 109.29s CPU 110.20s WALL ( 12 calls) sum_band : 16.02s CPU 16.17s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.11s WALL ( 13 calls) newd : 2.24s CPU 2.27s WALL ( 13 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 225 calls) cegterg : 107.57s CPU 108.41s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.67s CPU 1.63s WALL ( 108 calls) addusdens : 1.05s CPU 1.06s WALL ( 12 calls) Called by *egterg: h_psi : 64.75s CPU 65.47s WALL ( 482 calls) s_psi : 6.30s CPU 6.30s WALL ( 482 calls) g_psi : 0.03s CPU 0.04s WALL ( 365 calls) cdiaghg : 31.89s CPU 32.03s WALL ( 473 calls) cegterg:over : 3.44s CPU 3.48s WALL ( 365 calls) cegterg:upda : 1.97s CPU 2.00s WALL ( 365 calls) cegterg:last : 0.83s CPU 0.85s WALL ( 108 calls) cdiaghg:chol : 1.22s CPU 1.25s WALL ( 473 calls) cdiaghg:inve : 1.06s CPU 1.03s WALL ( 473 calls) cdiaghg:para : 2.20s CPU 2.31s WALL ( 946 calls) Called by h_psi: h_psi:vloc : 55.40s CPU 56.14s WALL ( 482 calls) h_psi:vnl : 9.21s CPU 9.23s WALL ( 482 calls) add_vuspsi : 4.76s CPU 4.78s WALL ( 482 calls) General routines calbec : 6.20s CPU 6.19s WALL ( 590 calls) fft : 0.31s CPU 0.30s WALL ( 387 calls) ffts : 0.05s CPU 0.05s WALL ( 100 calls) fftw : 64.46s CPU 65.37s WALL ( 233536 calls) interpolate : 0.12s CPU 0.13s WALL ( 100 calls) Parallel routines fft_scatter : 46.28s CPU 46.89s WALL ( 234023 calls) PWSCF : 2m19.70s CPU 2m25.89s WALL This run was terminated on: 5:33:38 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=