Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:39 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 55 31 8 2308 964 142 Max 56 32 9 2312 988 149 Sum 4009 2245 637 166311 70241 10489 bravais-lattice index = 14 lattice parameter (alat) = 13.3089 a.u. unit-cell volume = 1666.9191 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 13.308931 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) K 9.00 39.09830 K( 1.00) Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 166311 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 70241 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 258, 108) NL pseudopotentials 0.60 Mb ( 129, 304) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2310) G-vector shells 0.01 Mb ( 746) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 258, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.00 Mb ( 304, 2, 108) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 89.96126, renormalised to 90.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 14.6 secs per-process dynamical memory: 88.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 20.4 secs total energy = -475.38490331 Ry Harris-Foulkes estimate = -477.36654084 Ry estimated scf accuracy < 2.70265382 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 3.0 total cpu time spent up to now is 27.3 secs total energy = -472.25545377 Ry Harris-Foulkes estimate = -480.21366447 Ry estimated scf accuracy < 39.58037642 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 3.1 total cpu time spent up to now is 33.6 secs total energy = -475.78867791 Ry Harris-Foulkes estimate = -477.66706727 Ry estimated scf accuracy < 9.67082835 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 2.2 total cpu time spent up to now is 38.4 secs total energy = -476.42996883 Ry Harris-Foulkes estimate = -476.65505680 Ry estimated scf accuracy < 0.60648704 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-04, avg # of iterations = 3.1 total cpu time spent up to now is 43.6 secs total energy = -476.56689453 Ry Harris-Foulkes estimate = -476.58826428 Ry estimated scf accuracy < 0.15114551 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.1 total cpu time spent up to now is 48.2 secs total energy = -476.56699603 Ry Harris-Foulkes estimate = -476.57596982 Ry estimated scf accuracy < 0.03559749 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-05, avg # of iterations = 3.8 total cpu time spent up to now is 53.6 secs total energy = -476.56938917 Ry Harris-Foulkes estimate = -476.57091434 Ry estimated scf accuracy < 0.00783138 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-06, avg # of iterations = 5.1 total cpu time spent up to now is 59.6 secs total energy = -476.57020052 Ry Harris-Foulkes estimate = -476.57024865 Ry estimated scf accuracy < 0.00023042 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 4.0 total cpu time spent up to now is 65.9 secs total energy = -476.57022958 Ry Harris-Foulkes estimate = -476.57028227 Ry estimated scf accuracy < 0.00025255 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 2.1 total cpu time spent up to now is 70.5 secs total energy = -476.57025532 Ry Harris-Foulkes estimate = -476.57025545 Ry estimated scf accuracy < 0.00000049 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-10, avg # of iterations = 4.8 total cpu time spent up to now is 78.2 secs total energy = -476.57025637 Ry Harris-Foulkes estimate = -476.57025642 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 2.2 total cpu time spent up to now is 83.2 secs total energy = -476.57025638 Ry Harris-Foulkes estimate = -476.57025639 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-11, avg # of iterations = 2.7 total cpu time spent up to now is 88.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -26.4674 -26.4674 -26.4658 -26.4658 -14.0652 -14.0652 -13.6416 -13.6416 -13.6391 -13.6391 -13.6391 -13.6391 -13.5048 -13.5048 -13.5048 -13.5048 -10.1206 -10.1206 -10.1051 -10.1051 -9.8548 -9.8548 -9.8548 -9.8548 -9.8382 -9.8382 -9.8382 -9.8382 -5.9726 -5.9726 -3.4686 -3.4686 -3.4320 -3.4320 -3.4320 -3.4320 -3.3312 -3.3312 -3.1837 -3.1837 -3.1837 -3.1837 -1.4357 -1.4357 -1.4357 -1.4357 -1.4241 -1.4241 -1.0254 -1.0254 -1.0254 -1.0254 -0.3874 -0.3874 -0.3380 -0.3380 -0.3380 -0.3380 0.4056 0.4056 0.4056 0.4056 0.4126 0.4126 0.5875 0.5875 0.6043 0.6043 0.6043 0.6043 1.1661 1.1661 1.1738 1.1738 1.1738 1.1738 1.8285 1.8285 1.8285 1.8285 1.9182 1.9182 3.5728 3.5728 3.5728 3.5728 3.6753 3.6753 5.2087 5.2087 5.2087 5.2087 7.2350 7.2350 7.7120 7.7120 7.7120 7.7120 7.8049 7.8049 7.8049 7.8049 7.8314 7.8314 8.0721 8.0721 8.0844 8.0844 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 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 8789 PWs) bands (ev): -26.4672 -26.4672 -26.4660 -26.4660 -14.0270 -14.0270 -13.6902 -13.6902 -13.6264 -13.6264 -13.6248 -13.6248 -13.5216 -13.5216 -13.5214 -13.5214 -10.1148 -10.1148 -10.1040 -10.1040 -9.8504 -9.8504 -9.8470 -9.8470 -9.8386 -9.8386 -9.8355 -9.8355 -5.7574 -5.7574 -4.3081 -4.3081 -3.3956 -3.3956 -3.3770 -3.3770 -3.1750 -3.1750 -3.1686 -3.1686 -2.5426 -2.5426 -1.4824 -1.4824 -1.3219 -1.3219 -1.3126 -1.3126 -1.0597 -1.0597 -1.0586 -1.0586 -0.5432 -0.5432 -0.5118 -0.5118 -0.4140 -0.4140 -0.0111 -0.0111 -0.0074 -0.0074 0.2443 0.2443 0.5039 0.5039 0.6422 0.6422 0.6513 0.6513 1.0463 1.0463 1.2108 1.2108 1.2197 1.2197 2.2592 2.2592 2.2643 2.2643 2.3524 2.3524 3.4511 3.4511 3.4530 3.4530 3.5450 3.5450 5.3245 5.3245 5.3304 5.3304 7.6521 7.6521 7.6675 7.6675 7.6899 7.6899 7.8342 7.8342 7.8843 7.8843 7.9252 7.9252 8.0775 8.0775 8.2539 8.2539 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 0.9103 0.9103 0.8684 0.8684 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 8802 PWs) bands (ev): -26.4666 -26.4666 -26.4666 -26.4666 -13.9727 -13.9727 -13.7565 -13.7565 -13.6048 -13.6048 -13.6033 -13.6033 -13.5456 -13.5456 -13.5453 -13.5453 -10.1061 -10.1061 -10.1058 -10.1058 -9.8431 -9.8431 -9.8421 -9.8421 -9.8361 -9.8361 -9.8357 -9.8357 -5.2604 -5.2604 -5.0475 -5.0475 -3.3272 -3.3272 -3.3192 -3.3192 -3.1691 -3.1691 -3.1514 -3.1514 -2.0431 -2.0431 -1.6477 -1.6477 -1.2001 -1.2001 -1.1975 -1.1975 -1.0212 -1.0212 -1.0168 -1.0168 -0.5946 -0.5946 -0.5795 -0.5795 -0.5475 -0.5475 -0.5399 -0.5399 -0.4425 -0.4425 -0.0658 -0.0658 0.7077 0.7077 0.7696 0.7696 0.7771 0.7771 0.8141 0.8141 1.1838 1.1838 1.1959 1.1959 2.6983 2.6983 2.7385 2.7385 2.8397 2.8397 3.1919 3.1919 3.2320 3.2320 3.2879 3.2879 5.4655 5.4655 5.4765 5.4765 7.6081 7.6081 7.6342 7.6342 7.8610 7.8610 7.9585 7.9585 8.0817 8.0817 8.1187 8.1187 8.1923 8.1923 8.2075 8.2075 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 0.0003 0.0003 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 k = 0.0000 0.2887-0.1021 ( 8789 PWs) bands (ev): -26.4672 -26.4672 -26.4660 -26.4660 -14.0270 -14.0270 -13.6902 -13.6902 -13.6264 -13.6264 -13.6248 -13.6248 -13.5216 -13.5216 -13.5214 -13.5214 -10.1148 -10.1148 -10.1040 -10.1040 -9.8504 -9.8504 -9.8470 -9.8470 -9.8386 -9.8386 -9.8355 -9.8355 -5.7574 -5.7574 -4.3081 -4.3081 -3.3956 -3.3956 -3.3770 -3.3770 -3.1750 -3.1750 -3.1686 -3.1686 -2.5426 -2.5426 -1.4824 -1.4824 -1.3219 -1.3219 -1.3126 -1.3126 -1.0597 -1.0597 -1.0586 -1.0586 -0.5432 -0.5432 -0.5118 -0.5118 -0.4140 -0.4140 -0.0111 -0.0111 -0.0074 -0.0074 0.2443 0.2443 0.5039 0.5039 0.6422 0.6422 0.6513 0.6513 1.0463 1.0463 1.2108 1.2108 1.2197 1.2197 2.2592 2.2592 2.2643 2.2643 2.3524 2.3524 3.4511 3.4511 3.4530 3.4530 3.5450 3.5450 5.3245 5.3245 5.3304 5.3304 7.6521 7.6521 7.6675 7.6675 7.6899 7.6899 7.8342 7.8342 7.8843 7.8843 7.9252 7.9252 8.0775 8.0775 8.2539 8.2539 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 0.9103 0.9103 0.8684 0.8684 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 8836 PWs) bands (ev): -26.4672 -26.4672 -26.4660 -26.4660 -14.0169 -14.0169 -13.6570 -13.6570 -13.6447 -13.6447 -13.6432 -13.6432 -13.5517 -13.5517 -13.5035 -13.5035 -10.1133 -10.1133 -10.1032 -10.1032 -9.8493 -9.8493 -9.8449 -9.8449 -9.8364 -9.8364 -9.8362 -9.8362 -5.7165 -5.7165 -4.3292 -4.3292 -3.3964 -3.3964 -3.3720 -3.3720 -3.1855 -3.1855 -3.1810 -3.1810 -2.4722 -2.4722 -1.4755 -1.4755 -1.2827 -1.2827 -1.2701 -1.2701 -1.1892 -1.1892 -1.0224 -1.0224 -0.8202 -0.8202 -0.4123 -0.4123 -0.3875 -0.3875 -0.1301 -0.1301 -0.1157 -0.1157 0.3473 0.3473 0.4617 0.4617 0.4664 0.4664 0.9667 0.9667 1.1618 1.1618 1.1680 1.1680 1.1745 1.1745 1.8584 1.8584 2.5242 2.5242 2.5929 2.5929 3.4250 3.4250 3.4663 3.4663 3.6129 3.6129 5.2072 5.2072 5.4115 5.4115 7.5235 7.5235 7.7961 7.7961 7.8141 7.8141 7.8824 7.8824 7.9345 7.9345 7.9616 7.9616 8.1447 8.1447 8.2831 8.2831 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 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 8780 PWs) bands (ev): -26.4668 -26.4668 -26.4664 -26.4664 -13.9666 -13.9666 -13.7213 -13.7213 -13.6305 -13.6305 -13.6260 -13.6260 -13.5696 -13.5696 -13.5193 -13.5193 -10.1064 -10.1064 -10.1030 -10.1030 -9.8430 -9.8430 -9.8380 -9.8380 -9.8367 -9.8367 -9.8345 -9.8345 -5.3620 -5.3620 -4.8586 -4.8586 -3.3221 -3.3221 -3.2952 -3.2952 -3.1884 -3.1884 -3.1709 -3.1709 -2.1025 -2.1025 -1.5452 -1.5452 -1.3833 -1.3833 -1.1382 -1.1382 -1.1257 -1.1257 -1.0045 -1.0045 -0.9108 -0.9108 -0.6606 -0.6606 -0.4532 -0.4532 -0.4286 -0.4286 -0.3716 -0.3716 0.0578 0.0578 0.5349 0.5349 0.5490 0.5490 0.8773 0.8773 0.9960 0.9960 1.2767 1.2767 1.3023 1.3023 2.2942 2.2942 2.7875 2.7875 2.8689 2.8689 3.3536 3.3536 3.3938 3.3938 3.4838 3.4838 5.3335 5.3335 5.4214 5.4214 7.5755 7.5755 7.7797 7.7797 7.8625 7.8625 7.9549 7.9549 8.1909 8.1909 8.2109 8.2109 8.3372 8.3372 8.3769 8.3769 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 0.8394 0.8394 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 8800 PWs) bands (ev): -26.4669 -26.4669 -26.4663 -26.4663 -13.9811 -13.9811 -13.7203 -13.7203 -13.6458 -13.6458 -13.6042 -13.6042 -13.5453 -13.5453 -13.5313 -13.5313 -10.1084 -10.1084 -10.1034 -10.1034 -9.8444 -9.8444 -9.8396 -9.8396 -9.8386 -9.8386 -9.8345 -9.8345 -5.4542 -5.4542 -4.7743 -4.7743 -3.3316 -3.3316 -3.3173 -3.3173 -3.2016 -3.2016 -3.1515 -3.1515 -2.1689 -2.1689 -1.4843 -1.4843 -1.3966 -1.3966 -1.1158 -1.1158 -1.1017 -1.1017 -1.0811 -1.0811 -0.8484 -0.8484 -0.5566 -0.5566 -0.4297 -0.4297 -0.4087 -0.4087 -0.1667 -0.1667 -0.0916 -0.0916 0.5565 0.5565 0.7418 0.7418 0.7604 0.7604 0.8806 0.8806 1.1783 1.1783 1.3383 1.3383 2.5258 2.5258 2.5779 2.5779 2.7704 2.7704 3.2344 3.2344 3.4188 3.4188 3.4821 3.4821 5.3266 5.3266 5.4685 5.4685 7.6139 7.6139 7.6872 7.6872 7.8625 7.8625 7.9341 7.9341 8.0361 8.0361 8.1072 8.1072 8.3867 8.3867 8.4234 8.4234 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 0.8971 0.8971 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 8802 PWs) bands (ev): -26.4666 -26.4666 -26.4666 -26.4666 -13.9727 -13.9727 -13.7565 -13.7565 -13.6048 -13.6048 -13.6033 -13.6033 -13.5456 -13.5456 -13.5453 -13.5453 -10.1061 -10.1061 -10.1058 -10.1058 -9.8431 -9.8431 -9.8421 -9.8421 -9.8361 -9.8361 -9.8357 -9.8357 -5.2604 -5.2604 -5.0475 -5.0475 -3.3272 -3.3272 -3.3192 -3.3192 -3.1691 -3.1691 -3.1514 -3.1514 -2.0431 -2.0431 -1.6477 -1.6477 -1.2001 -1.2001 -1.1975 -1.1975 -1.0212 -1.0212 -1.0168 -1.0168 -0.5946 -0.5946 -0.5795 -0.5795 -0.5475 -0.5475 -0.5399 -0.5399 -0.4425 -0.4425 -0.0658 -0.0658 0.7077 0.7077 0.7696 0.7696 0.7771 0.7771 0.8141 0.8141 1.1838 1.1838 1.1959 1.1959 2.6983 2.6983 2.7385 2.7385 2.8397 2.8397 3.1919 3.1919 3.2320 3.2320 3.2879 3.2879 5.4655 5.4655 5.4765 5.4765 7.6081 7.6081 7.6342 7.6342 7.8610 7.8610 7.9585 7.9585 8.0817 8.0817 8.1187 8.1187 8.1923 8.1923 8.2075 8.2075 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 0.0003 0.0003 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 k = 0.0000-0.5774 0.5103 ( 8780 PWs) bands (ev): -26.4668 -26.4668 -26.4664 -26.4664 -13.9666 -13.9666 -13.7213 -13.7213 -13.6305 -13.6305 -13.6260 -13.6260 -13.5696 -13.5696 -13.5193 -13.5193 -10.1064 -10.1064 -10.1030 -10.1030 -9.8430 -9.8430 -9.8380 -9.8380 -9.8367 -9.8367 -9.8345 -9.8345 -5.3620 -5.3620 -4.8586 -4.8586 -3.3221 -3.3221 -3.2952 -3.2952 -3.1884 -3.1884 -3.1709 -3.1709 -2.1025 -2.1025 -1.5452 -1.5452 -1.3833 -1.3833 -1.1382 -1.1382 -1.1257 -1.1257 -1.0045 -1.0045 -0.9108 -0.9108 -0.6606 -0.6606 -0.4532 -0.4532 -0.4286 -0.4286 -0.3716 -0.3716 0.0578 0.0578 0.5349 0.5349 0.5490 0.5490 0.8773 0.8773 0.9960 0.9960 1.2767 1.2767 1.3023 1.3023 2.2942 2.2942 2.7875 2.7875 2.8689 2.8689 3.3536 3.3536 3.3938 3.3938 3.4838 3.4838 5.3335 5.3335 5.4214 5.4214 7.5755 7.5755 7.7797 7.7797 7.8625 7.8625 7.9549 7.9549 8.1909 8.1909 8.2109 8.2109 8.3372 8.3372 8.3769 8.3769 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 0.8394 0.8394 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 8744 PWs) bands (ev): -26.4668 -26.4668 -26.4663 -26.4663 -13.9595 -13.9595 -13.6491 -13.6491 -13.6472 -13.6472 -13.6470 -13.6470 -13.6336 -13.6336 -13.5021 -13.5021 -10.1059 -10.1059 -10.1012 -10.1012 -9.8436 -9.8436 -9.8348 -9.8348 -9.8346 -9.8346 -9.8341 -9.8341 -5.4151 -5.4151 -4.7060 -4.7060 -3.3296 -3.3296 -3.3052 -3.3052 -3.1872 -3.1872 -3.1688 -3.1688 -2.1766 -2.1766 -1.5186 -1.5186 -1.4641 -1.4641 -1.1718 -1.1718 -1.0308 -1.0308 -1.0191 -1.0191 -1.0068 -1.0068 -0.6879 -0.6879 -0.6728 -0.6728 -0.3833 -0.3833 -0.3744 -0.3744 0.2884 0.2884 0.4016 0.4016 0.4064 0.4064 1.1339 1.1339 1.1511 1.1511 1.1619 1.1619 1.4641 1.4641 1.8620 1.8620 2.8522 2.8522 2.9319 2.9319 3.4868 3.4868 3.5217 3.5217 3.6023 3.6023 5.2060 5.2060 5.3699 5.3699 7.5796 7.5796 7.8270 7.8270 7.9607 7.9607 8.0075 8.0075 8.3782 8.3782 8.3871 8.3871 8.4649 8.4649 8.4701 8.4701 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 0.2649 0.2649 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 8780 PWs) bands (ev): -26.4668 -26.4668 -26.4664 -26.4664 -13.9666 -13.9666 -13.7213 -13.7213 -13.6305 -13.6305 -13.6260 -13.6260 -13.5696 -13.5696 -13.5193 -13.5193 -10.1064 -10.1064 -10.1030 -10.1030 -9.8430 -9.8430 -9.8380 -9.8380 -9.8367 -9.8367 -9.8345 -9.8345 -5.3620 -5.3620 -4.8586 -4.8586 -3.3221 -3.3221 -3.2952 -3.2952 -3.1884 -3.1884 -3.1709 -3.1709 -2.1025 -2.1025 -1.5452 -1.5452 -1.3833 -1.3833 -1.1382 -1.1382 -1.1257 -1.1257 -1.0045 -1.0045 -0.9108 -0.9108 -0.6606 -0.6606 -0.4532 -0.4532 -0.4286 -0.4286 -0.3716 -0.3716 0.0578 0.0578 0.5349 0.5349 0.5490 0.5490 0.8773 0.8773 0.9960 0.9960 1.2767 1.2767 1.3023 1.3023 2.2942 2.2942 2.7875 2.7875 2.8689 2.8689 3.3536 3.3536 3.3938 3.3938 3.4838 3.4838 5.3335 5.3335 5.4214 5.4214 7.5755 7.5755 7.7797 7.7797 7.8625 7.8625 7.9549 7.9549 8.1909 8.1909 8.2109 8.2109 8.3372 8.3372 8.3769 8.3769 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 0.8394 0.8394 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 8800 PWs) bands (ev): -26.4669 -26.4669 -26.4663 -26.4663 -13.9811 -13.9811 -13.7203 -13.7203 -13.6458 -13.6458 -13.6042 -13.6042 -13.5453 -13.5453 -13.5313 -13.5313 -10.1084 -10.1084 -10.1034 -10.1034 -9.8444 -9.8444 -9.8396 -9.8396 -9.8386 -9.8386 -9.8345 -9.8345 -5.4542 -5.4542 -4.7743 -4.7743 -3.3316 -3.3316 -3.3173 -3.3173 -3.2016 -3.2016 -3.1515 -3.1515 -2.1689 -2.1689 -1.4843 -1.4843 -1.3966 -1.3966 -1.1158 -1.1158 -1.1017 -1.1017 -1.0811 -1.0811 -0.8484 -0.8484 -0.5566 -0.5566 -0.4297 -0.4297 -0.4087 -0.4087 -0.1667 -0.1667 -0.0916 -0.0916 0.5565 0.5565 0.7418 0.7418 0.7604 0.7604 0.8806 0.8806 1.1783 1.1783 1.3383 1.3383 2.5258 2.5258 2.5779 2.5779 2.7704 2.7704 3.2344 3.2344 3.4188 3.4188 3.4821 3.4821 5.3266 5.3266 5.4685 5.4685 7.6139 7.6139 7.6872 7.6872 7.8625 7.8625 7.9341 7.9341 8.0361 8.0361 8.1072 8.1072 8.3867 8.3867 8.4234 8.4234 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 0.8971 0.8971 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 8760 PWs) bands (ev): -26.4666 -26.4666 -26.4666 -26.4666 -13.9505 -13.9505 -13.7105 -13.7105 -13.6482 -13.6482 -13.6471 -13.6471 -13.5527 -13.5527 -13.5295 -13.5295 -10.1036 -10.1036 -10.1035 -10.1035 -9.8392 -9.8392 -9.8389 -9.8389 -9.8346 -9.8346 -9.8346 -9.8346 -5.2017 -5.2017 -5.0138 -5.0138 -3.2785 -3.2785 -3.2531 -3.2531 -3.2425 -3.2425 -3.1701 -3.1701 -2.0442 -2.0442 -1.4975 -1.4975 -1.4889 -1.4889 -1.2313 -1.2313 -1.0427 -1.0427 -0.9832 -0.9832 -0.8374 -0.8374 -0.8298 -0.8298 -0.6796 -0.6796 -0.3794 -0.3794 -0.1445 -0.1445 -0.1441 -0.1441 0.5042 0.5042 0.6843 0.6843 0.6847 0.6847 0.9313 0.9313 1.3888 1.3888 1.3941 1.3941 2.5336 2.5336 2.5779 2.5779 2.8976 2.8976 3.4378 3.4378 3.4395 3.4395 3.5211 3.5211 5.3277 5.3277 5.3718 5.3718 7.6841 7.6841 7.7546 7.7546 7.8825 7.8825 7.8858 7.8858 8.4116 8.4116 8.4128 8.4128 8.4256 8.4256 8.5744 8.5744 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 0.8892 0.8892 0.2384 0.2384 0.0000 0.0000 0.0000 0.0000 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 5.3560 ev ! total energy = -476.57025639 Ry Harris-Foulkes estimate = -476.57025639 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -231.19610587 Ry hartree contribution = 164.56817456 Ry xc contribution = -156.27046714 Ry ewald contribution = -253.67095503 Ry smearing contrib. (-TS) = -0.00090289 Ry convergence has been achieved in 13 iterations Writing output data file K2FeNixCNx6.save init_run : 3.37s CPU 3.49s WALL ( 1 calls) electrons : 72.66s CPU 73.63s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.34s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 60.21s CPU 61.03s WALL ( 13 calls) sum_band : 10.57s CPU 10.68s WALL ( 13 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.15s CPU 0.14s WALL ( 14 calls) newd : 1.60s CPU 1.63s WALL ( 14 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 351 calls) cegterg : 58.82s CPU 59.53s WALL ( 169 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.08s WALL ( 169 calls) addusdens : 1.28s CPU 1.28s WALL ( 13 calls) Called by *egterg: h_psi : 38.56s CPU 39.20s WALL ( 703 calls) s_psi : 3.45s CPU 3.38s WALL ( 703 calls) g_psi : 0.04s CPU 0.04s WALL ( 521 calls) cdiaghg : 13.71s CPU 13.81s WALL ( 690 calls) cegterg:over : 2.08s CPU 2.03s WALL ( 521 calls) cegterg:upda : 1.30s CPU 1.31s WALL ( 521 calls) cegterg:last : 0.53s CPU 0.54s WALL ( 169 calls) cdiaghg:chol : 0.50s CPU 0.64s WALL ( 690 calls) cdiaghg:inve : 0.46s CPU 0.43s WALL ( 690 calls) cdiaghg:para : 0.90s CPU 0.88s WALL ( 1380 calls) Called by h_psi: h_psi:vloc : 32.68s CPU 33.36s WALL ( 703 calls) h_psi:vnl : 5.79s CPU 5.75s WALL ( 703 calls) add_vuspsi : 2.78s CPU 2.84s WALL ( 703 calls) General routines calbec : 4.14s CPU 4.00s WALL ( 872 calls) fft : 0.31s CPU 0.35s WALL ( 418 calls) ffts : 0.04s CPU 0.04s WALL ( 108 calls) fftw : 36.76s CPU 37.56s WALL ( 225524 calls) interpolate : 0.12s CPU 0.13s WALL ( 108 calls) Parallel routines fft_scatter : 23.67s CPU 24.04s WALL ( 226050 calls) PWSCF : 1m21.86s CPU 1m32.19s WALL This run was terminated on: 4:29:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=