Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:27:56 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 106 69 20 2596 1353 210 Max 108 70 21 2597 1370 212 Sum 3853 2509 725 93489 49049 7611 bravais-lattice index = 14 lattice parameter (alat) = 13.6930 a.u. unit-cell volume = 1334.0071 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 258.0000 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)= 13.692955 celldm(2)= 1.000000 celldm(3)= 0.519597 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.519597 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.924568 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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. # 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 As 5.00 74.92160 As( 1.00) Ni 10.00 58.69340 Ni( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2597985 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2597985 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2597985 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2597985 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2597985 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2597985 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2597985 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2597985 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3207614), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6415228), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.9622842), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3207614), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6415228), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.9622842), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3207614), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6415228), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.9622842), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 93489 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 49049 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 346, 146) NL pseudopotentials 1.05 Mb ( 173, 396) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2597) G-vector shells 0.01 Mb ( 1242) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.08 Mb ( 346, 584) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 1.76 Mb ( 396, 2, 146) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 121.98895, renormalised to 122.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 64.6 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 10.9 secs total energy = -1051.65814343 Ry Harris-Foulkes estimate = -1054.28407555 Ry estimated scf accuracy < 3.05898654 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 6.2 total cpu time spent up to now is 22.7 secs total energy = -1041.30643558 Ry Harris-Foulkes estimate = -1064.87689406 Ry estimated scf accuracy < 150.12375046 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 4.3 total cpu time spent up to now is 34.4 secs total energy = -1053.98849466 Ry Harris-Foulkes estimate = -1054.12204305 Ry estimated scf accuracy < 0.45913658 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 1.7 total cpu time spent up to now is 39.2 secs total energy = -1053.96412302 Ry Harris-Foulkes estimate = -1054.01629726 Ry estimated scf accuracy < 0.25731099 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 3.8 total cpu time spent up to now is 45.1 secs total energy = -1053.95660404 Ry Harris-Foulkes estimate = -1053.97738119 Ry estimated scf accuracy < 0.07486835 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-05, avg # of iterations = 5.9 total cpu time spent up to now is 53.9 secs total energy = -1053.97131559 Ry Harris-Foulkes estimate = -1053.97257528 Ry estimated scf accuracy < 0.00346010 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 4.6 total cpu time spent up to now is 63.5 secs total energy = -1053.97184285 Ry Harris-Foulkes estimate = -1053.97279042 Ry estimated scf accuracy < 0.00308729 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 2.1 total cpu time spent up to now is 68.6 secs total energy = -1053.97191513 Ry Harris-Foulkes estimate = -1053.97206780 Ry estimated scf accuracy < 0.00039067 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 4.8 total cpu time spent up to now is 76.6 secs total energy = -1053.97200920 Ry Harris-Foulkes estimate = -1053.97201068 Ry estimated scf accuracy < 0.00000329 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 3.7 total cpu time spent up to now is 85.3 secs total energy = -1053.97201083 Ry Harris-Foulkes estimate = -1053.97201099 Ry estimated scf accuracy < 0.00000075 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-10, avg # of iterations = 1.3 total cpu time spent up to now is 90.1 secs total energy = -1053.97201083 Ry Harris-Foulkes estimate = -1053.97201088 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 96.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6123 PWs) bands (ev): -29.3036 -29.3036 -29.3031 -29.3031 -10.3727 -10.3727 -10.3558 -10.3558 -9.0214 -9.0214 -8.9878 -8.9878 -8.8866 -8.8866 -8.8751 -8.8751 -0.1843 -0.1843 0.9709 0.9709 1.0016 1.0016 1.2003 1.2003 5.3179 5.3179 6.9902 6.9902 7.3789 7.3789 7.4065 7.4065 8.4490 8.4490 8.6499 8.6499 8.7973 8.7973 8.8529 8.8529 8.8629 8.8629 9.1387 9.1387 9.1697 9.1697 9.2005 9.2005 9.4733 9.4733 10.2197 10.2197 10.2754 10.2754 10.3253 10.3253 10.4360 10.4360 10.4887 10.4887 10.5628 10.5628 10.6685 10.6685 10.7316 10.7316 10.7870 10.7870 10.8357 10.8357 10.8963 10.8963 11.0026 11.0026 11.0054 11.0054 11.0151 11.0151 11.0722 11.0722 11.1352 11.1352 11.3334 11.3334 11.4257 11.4257 11.5204 11.5204 11.5255 11.5255 11.6445 11.6445 11.8208 11.8208 11.8625 11.8625 11.8663 11.8663 11.8857 11.8857 11.8929 11.8929 11.9457 11.9457 12.0644 12.0644 12.1256 12.1256 12.1696 12.1696 12.3219 12.3219 12.5383 12.5383 12.5491 12.5491 12.8461 12.8461 12.9119 12.9119 13.7854 13.7854 13.9450 13.9450 13.9645 13.9645 14.0000 14.0000 14.0410 14.0410 14.6466 14.6466 15.4690 15.4690 15.6756 15.6756 15.8637 15.8637 15.9019 15.9019 15.9737 15.9737 16.0878 16.0878 16.0919 16.0919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3208 ( 6131 PWs) bands (ev): -29.3003 -29.3003 -29.2998 -29.2998 -10.3808 -10.3808 -10.3667 -10.3667 -9.0095 -9.0095 -8.9825 -8.9825 -8.9251 -8.9251 -8.9172 -8.9172 0.0524 0.0524 1.0629 1.0629 1.0895 1.0895 1.3135 1.3135 5.6140 5.6140 7.2696 7.2696 7.4039 7.4039 7.4391 7.4391 8.1217 8.1217 8.3819 8.3819 8.5617 8.5617 8.5675 8.5675 8.6909 8.6909 8.8278 8.8278 9.1464 9.1464 9.1915 9.1915 9.6919 9.6919 10.1262 10.1262 10.2347 10.2347 10.2736 10.2736 10.4200 10.4200 10.4436 10.4436 10.4619 10.4619 10.5960 10.5960 10.6303 10.6303 10.6312 10.6312 10.7538 10.7538 10.8157 10.8157 10.9009 10.9009 10.9204 10.9204 11.0444 11.0444 11.0594 11.0594 11.3459 11.3459 11.3777 11.3777 11.3986 11.3986 11.4495 11.4495 11.5549 11.5549 11.7567 11.7567 11.8234 11.8234 11.8502 11.8502 11.8840 11.8840 11.8859 11.8859 11.9385 11.9385 11.9431 11.9431 12.0615 12.0615 12.0736 12.0736 12.1404 12.1404 12.3393 12.3393 12.6542 12.6542 12.7147 12.7147 12.7765 12.7765 13.1080 13.1080 13.1643 13.1643 13.1789 13.1789 13.7887 13.7887 13.9810 13.9810 13.9918 13.9918 14.3588 14.3588 14.5173 14.5173 14.9111 14.9111 15.7759 15.7759 15.7896 15.7896 16.3955 16.3955 16.9890 16.9890 16.9933 16.9933 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 0.3745 0.3745 0.0095 0.0095 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6415 ( 6111 PWs) bands (ev): -29.2935 -29.2935 -29.2933 -29.2933 -10.3999 -10.3999 -10.3925 -10.3925 -9.0139 -9.0139 -9.0107 -9.0107 -8.9686 -8.9686 -8.9545 -8.9545 0.6632 0.6632 1.2652 1.2652 1.2806 1.2806 1.4925 1.4925 6.4564 6.4564 7.0693 7.0693 7.1327 7.1327 7.1443 7.1443 7.1570 7.1570 7.9689 7.9689 8.5094 8.5094 8.5424 8.5424 8.5500 8.5500 9.0257 9.0257 9.0854 9.0854 9.2316 9.2316 9.7858 9.7858 10.0672 10.0672 10.1508 10.1508 10.1661 10.1661 10.3161 10.3161 10.3186 10.3186 10.5482 10.5482 10.6792 10.6792 10.7089 10.7089 10.7113 10.7113 10.7367 10.7367 10.8537 10.8537 10.8566 10.8566 10.8682 10.8682 10.9903 10.9903 10.9943 10.9943 11.0418 11.0418 11.1233 11.1233 11.2514 11.2514 11.3862 11.3862 11.4380 11.4380 11.4544 11.4544 11.5695 11.5695 11.8363 11.8363 11.8394 11.8394 11.8939 11.8939 11.8950 11.8950 11.9916 11.9916 11.9993 11.9993 12.0247 12.0247 12.1137 12.1137 12.3255 12.3255 12.3833 12.3833 12.5310 12.5310 12.6549 12.6549 12.6745 12.6745 12.6909 12.6909 12.8626 12.8626 13.3364 13.3364 13.3638 13.3638 14.0045 14.0045 14.2425 14.2425 15.5600 15.5600 15.7615 15.7615 16.0790 16.0790 16.1217 16.1217 16.3561 16.3561 16.8759 16.8759 17.5579 17.5581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9623 ( 6110 PWs) bands (ev): -29.2901 -29.2901 -29.2901 -29.2901 -10.4092 -10.4092 -10.4092 -10.4092 -9.0445 -9.0445 -9.0445 -9.0445 -8.9545 -8.9545 -8.9545 -8.9545 1.3041 1.3041 1.3041 1.3041 1.3820 1.3820 1.3820 1.3820 6.5765 6.5765 6.5765 6.5765 6.8736 6.8736 6.8736 6.8736 7.6399 7.6399 7.6399 7.6399 8.7481 8.7481 8.7481 8.7481 8.7842 8.7842 8.7842 8.7842 8.8901 8.8901 8.8901 8.8901 10.1114 10.1114 10.1114 10.1114 10.1685 10.1685 10.1685 10.1685 10.3677 10.3677 10.3677 10.3677 10.7225 10.7225 10.7225 10.7225 10.7603 10.7603 10.7603 10.7603 10.7904 10.7904 10.7904 10.7904 10.8110 10.8110 10.8110 10.8110 10.9203 10.9203 10.9203 10.9203 10.9759 10.9759 10.9759 10.9759 11.2806 11.2806 11.2806 11.2806 11.3095 11.3095 11.3095 11.3095 11.3514 11.3514 11.3514 11.3514 11.8053 11.8053 11.8053 11.8053 11.8298 11.8298 11.8298 11.8298 12.0823 12.0823 12.0823 12.0823 12.1264 12.1264 12.1264 12.1264 12.2342 12.2342 12.2342 12.2342 12.4016 12.4016 12.4016 12.4016 12.7261 12.7261 12.7261 12.7261 13.1544 13.1544 13.1544 13.1544 15.4211 15.4211 15.4211 15.4211 15.6101 15.6101 15.6101 15.6101 16.0361 16.0361 16.0361 16.0361 16.1928 16.1928 16.1928 16.1928 17.3065 17.3065 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 0.0194 0.0194 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 6136 PWs) bands (ev): -29.3035 -29.3035 -29.3032 -29.3032 -10.3686 -10.3686 -10.3601 -10.3601 -9.0133 -9.0133 -8.9965 -8.9965 -8.8839 -8.8839 -8.8782 -8.8782 0.0563 0.0563 0.6227 0.6227 1.0378 1.0378 1.1503 1.1503 5.7952 5.7952 6.7593 6.7593 7.3773 7.3773 7.7632 7.7632 8.2487 8.2487 8.5395 8.5395 8.7201 8.7201 8.7780 8.7780 8.8226 8.8226 8.9777 8.9777 9.0125 9.0125 9.1393 9.1393 9.7184 9.7184 10.2033 10.2033 10.2432 10.2432 10.3089 10.3089 10.3447 10.3447 10.5214 10.5214 10.5455 10.5455 10.6406 10.6406 10.7397 10.7397 10.7764 10.7764 10.8720 10.8720 10.9725 10.9725 11.0043 11.0043 11.0090 11.0090 11.0921 11.0921 11.1832 11.1832 11.2080 11.2080 11.2413 11.2413 11.3510 11.3510 11.4086 11.4086 11.5346 11.5346 11.6856 11.6856 11.7609 11.7609 11.8262 11.8262 11.9247 11.9247 11.9367 11.9367 11.9840 11.9840 12.0429 12.0429 12.0780 12.0780 12.0880 12.0880 12.1446 12.1446 12.2790 12.2790 12.6335 12.6335 12.6584 12.6584 12.7554 12.7554 13.2216 13.2216 13.2699 13.2699 13.3827 13.3827 13.5206 13.5206 14.1647 14.1647 14.4120 14.4120 14.7615 14.7615 15.0927 15.0927 15.2066 15.2066 15.9949 15.9949 16.2938 16.2938 16.3302 16.3302 16.4713 16.4713 16.5799 16.5799 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3208 ( 6135 PWs) bands (ev): -29.3002 -29.3002 -29.2999 -29.2999 -10.3775 -10.3775 -10.3703 -10.3703 -9.0029 -9.0029 -8.9891 -8.9891 -8.9248 -8.9248 -8.9181 -8.9181 0.2709 0.2709 0.7731 0.7731 1.1291 1.1291 1.2482 1.2482 6.0444 6.0444 6.9141 6.9141 7.5814 7.5814 7.6407 7.6407 8.0491 8.0491 8.1770 8.1770 8.4256 8.4256 8.6585 8.6585 8.7392 8.7392 8.8482 8.8482 9.0042 9.0042 9.0993 9.0993 9.7563 9.7563 10.0680 10.0680 10.1618 10.1618 10.2300 10.2300 10.4039 10.4039 10.4794 10.4794 10.4919 10.4919 10.5218 10.5218 10.6423 10.6423 10.6676 10.6676 10.7937 10.7937 10.8570 10.8570 10.9932 10.9932 11.0529 11.0529 11.0920 11.0920 11.1401 11.1401 11.2589 11.2589 11.3282 11.3282 11.3832 11.3832 11.4029 11.4029 11.5961 11.5961 11.6856 11.6856 11.7300 11.7300 11.7492 11.7492 11.8318 11.8318 11.9009 11.9009 11.9391 11.9391 12.0201 12.0201 12.0887 12.0887 12.1336 12.1336 12.2556 12.2556 12.3903 12.3903 12.5448 12.5448 12.6508 12.6508 12.6833 12.6833 12.9550 12.9550 13.1735 13.1735 13.3286 13.3286 13.5525 13.5525 13.6101 13.6101 13.7371 13.7371 14.9036 14.9036 15.1332 15.1332 15.4814 15.4814 15.5347 15.5347 15.8553 15.8553 16.1571 16.1571 16.7924 16.7924 16.9101 16.9101 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6415 ( 6134 PWs) bands (ev): -29.2935 -29.2935 -29.2934 -29.2934 -10.3985 -10.3985 -10.3940 -10.3940 -9.0139 -9.0139 -9.0111 -9.0111 -8.9663 -8.9663 -8.9568 -8.9568 0.8033 0.8033 1.1016 1.1016 1.3271 1.3271 1.4436 1.4436 6.4904 6.4904 6.7413 6.7413 7.0605 7.0605 7.3229 7.3229 7.4875 7.4875 7.9238 7.9238 8.3031 8.3031 8.6944 8.6944 8.7489 8.7489 8.9678 8.9678 9.0842 9.0842 9.1715 9.1715 9.9257 9.9257 9.9426 9.9426 10.0094 10.0094 10.1280 10.1280 10.3333 10.3333 10.3747 10.3747 10.5734 10.5734 10.6188 10.6188 10.6786 10.6786 10.7123 10.7123 10.7494 10.7494 10.8048 10.8048 10.9367 10.9367 10.9622 10.9622 11.0301 11.0301 11.0640 11.0640 11.1386 11.1386 11.1913 11.1913 11.2373 11.2373 11.3372 11.3372 11.3962 11.3962 11.4823 11.4823 11.5968 11.5968 11.6550 11.6550 11.7665 11.7665 11.8372 11.8372 11.9129 11.9129 11.9880 11.9880 12.0254 12.0254 12.0857 12.0857 12.1099 12.1099 12.3138 12.3138 12.4321 12.4321 12.5139 12.5139 12.5870 12.5870 12.6852 12.6852 12.7596 12.7596 12.9152 12.9152 13.1642 13.1642 13.4035 13.4035 13.9434 13.9434 14.6621 14.6621 15.2472 15.2472 15.5991 15.5991 15.7576 15.7576 16.2557 16.2557 16.5017 16.5017 16.6710 16.6710 16.9325 16.9325 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 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.9623 ( 6150 PWs) bands (ev): -29.2901 -29.2901 -29.2901 -29.2901 -10.4107 -10.4107 -10.4077 -10.4077 -9.0456 -9.0456 -9.0441 -9.0441 -8.9560 -8.9560 -8.9525 -8.9525 1.2392 1.2392 1.2393 1.2393 1.4571 1.4571 1.4699 1.4699 6.2450 6.2450 6.2644 6.2644 6.9315 6.9315 6.9484 6.9484 8.0354 8.0354 8.0679 8.0679 8.3687 8.3687 8.3913 8.3913 8.9233 8.9233 8.9267 8.9267 9.1935 9.1935 9.2253 9.2253 9.9661 9.9661 9.9845 9.9845 10.0408 10.0408 10.0747 10.0747 10.3781 10.3781 10.4011 10.4011 10.6589 10.6589 10.6638 10.6638 10.7118 10.7118 10.7263 10.7263 10.8099 10.8099 10.8139 10.8139 10.8729 10.8729 10.8804 10.8804 10.9353 10.9353 10.9593 10.9593 11.1158 11.1158 11.1204 11.1204 11.2361 11.2361 11.2897 11.2897 11.3003 11.3003 11.3514 11.3514 11.3761 11.3761 11.3884 11.3884 11.6048 11.6048 11.6305 11.6305 11.8814 11.8814 11.8963 11.8963 12.0474 12.0474 12.0845 12.0845 12.2009 12.2009 12.2031 12.2031 12.2294 12.2294 12.2594 12.2594 12.3252 12.3252 12.3479 12.3479 12.8554 12.8554 12.8570 12.8570 13.2792 13.2792 13.2864 13.2864 14.3186 14.3186 14.3302 14.3302 15.7853 15.7853 15.7983 15.7983 16.0467 16.0467 16.0486 16.0486 16.8151 16.8151 16.8270 16.8270 17.1518 17.1518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 6140 PWs) bands (ev): -29.3034 -29.3034 -29.3033 -29.3033 -10.3666 -10.3666 -10.3624 -10.3624 -9.0097 -9.0097 -9.0014 -9.0014 -8.8820 -8.8820 -8.8791 -8.8791 0.2553 0.2553 0.6526 0.6526 0.8388 0.8388 1.0191 1.0191 6.2624 6.2624 6.9338 6.9338 7.4311 7.4311 7.5378 7.5378 8.0317 8.0317 8.0354 8.0354 8.7747 8.7747 8.7964 8.7964 8.8629 8.8629 9.0451 9.0451 9.0801 9.0801 9.1315 9.1315 9.8841 9.8841 10.1794 10.1794 10.2147 10.2147 10.2943 10.2943 10.3793 10.3793 10.4106 10.4106 10.5376 10.5376 10.6473 10.6473 10.6865 10.6865 10.7816 10.7816 10.8935 10.8935 10.9314 10.9314 11.0120 11.0120 11.0413 11.0413 11.1068 11.1068 11.1218 11.1218 11.1912 11.1912 11.2374 11.2374 11.3557 11.3557 11.3797 11.3797 11.5524 11.5524 11.7639 11.7639 11.8307 11.8307 11.8740 11.8740 11.9069 11.9069 11.9619 11.9619 11.9818 11.9818 12.0438 12.0438 12.0546 12.0546 12.1476 12.1476 12.1713 12.1713 12.2399 12.2399 12.4828 12.4828 12.5665 12.5665 12.6926 12.6926 13.0543 13.0543 13.1490 13.1490 13.3614 13.3614 13.7269 13.7269 14.0048 14.0048 14.3500 14.3500 14.7582 14.7582 15.3469 15.3469 15.5741 15.5741 15.8748 15.8748 16.1264 16.1264 16.4326 16.4326 16.5377 16.5377 16.8912 16.8912 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 0.9689 0.9689 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3208 ( 6139 PWs) bands (ev): -29.3001 -29.3001 -29.3000 -29.3000 -10.3758 -10.3758 -10.3722 -10.3722 -9.0003 -9.0003 -8.9932 -8.9932 -8.9231 -8.9231 -8.9188 -8.9188 0.4533 0.4533 0.8179 0.8179 0.9472 0.9472 1.1247 1.1247 6.4114 6.4114 6.9417 6.9417 7.5673 7.5673 7.6427 7.6427 7.9017 7.9017 7.9658 7.9658 8.5432 8.5432 8.5998 8.5998 8.7176 8.7176 8.7444 8.7444 9.0675 9.0675 9.1763 9.1763 9.8053 9.8053 10.0031 10.0031 10.2722 10.2722 10.2860 10.2860 10.3935 10.3935 10.4293 10.4293 10.4611 10.4611 10.5115 10.5115 10.5565 10.5565 10.7368 10.7368 10.8012 10.8012 10.9020 10.9020 10.9512 10.9512 11.0346 11.0346 11.1368 11.1368 11.2097 11.2097 11.2467 11.2467 11.2881 11.2881 11.3104 11.3104 11.3373 11.3373 11.6171 11.6171 11.6482 11.6482 11.6930 11.6930 11.7481 11.7481 11.8112 11.8112 11.8416 11.8416 11.9738 11.9738 12.0110 12.0110 12.0992 12.0992 12.1365 12.1365 12.3809 12.3809 12.4439 12.4439 12.4864 12.4864 12.6013 12.6013 12.6638 12.6638 12.8686 12.8686 13.0942 13.0942 13.2960 13.2960 13.3442 13.3442 13.4070 13.4070 14.0292 14.0292 14.6578 14.6578 14.7673 14.7673 15.7087 15.7087 15.8870 15.8870 16.3312 16.3312 16.4478 16.4478 16.8923 16.8923 17.1075 17.1075 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 0.6228 0.6228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6415 ( 6124 PWs) bands (ev): -29.2934 -29.2934 -29.2934 -29.2934 -10.3976 -10.3976 -10.3950 -10.3950 -9.0135 -9.0135 -9.0118 -9.0118 -8.9644 -8.9644 -8.9587 -8.9587 0.9265 0.9265 1.1795 1.1795 1.1909 1.1909 1.3589 1.3589 6.4714 6.4714 6.5291 6.5291 7.0522 7.0522 7.1967 7.1967 7.7594 7.7594 8.2164 8.2164 8.3991 8.3991 8.5937 8.5937 8.8544 8.8544 8.9524 8.9524 9.1656 9.1656 9.1886 9.1886 9.7618 9.7618 9.8007 9.8007 10.1363 10.1363 10.1847 10.1847 10.2674 10.2674 10.4292 10.4292 10.5336 10.5336 10.5848 10.5848 10.6392 10.6392 10.7194 10.7194 10.7535 10.7535 10.8207 10.8207 10.8968 10.8968 10.9352 10.9352 11.0673 11.0673 11.1320 11.1320 11.2075 11.2075 11.2406 11.2406 11.2969 11.2969 11.3608 11.3608 11.3873 11.3873 11.4485 11.4485 11.5591 11.5591 11.6087 11.6087 11.6336 11.6336 11.6696 11.6696 11.8760 11.8760 11.9307 11.9307 12.1432 12.1432 12.1810 12.1810 12.2597 12.2597 12.3207 12.3207 12.4066 12.4066 12.4427 12.4427 12.6473 12.6473 12.6837 12.6837 12.8143 12.8143 12.9242 12.9242 13.2076 13.2076 13.2870 13.2870 13.9438 13.9438 14.2352 14.2352 15.0661 15.0661 15.3674 15.3674 15.8841 15.8841 16.0546 16.0546 16.1109 16.1109 16.6735 16.6735 16.8553 16.8553 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.9623 ( 6118 PWs) bands (ev): -29.2901 -29.2901 -29.2901 -29.2901 -10.4103 -10.4103 -10.4082 -10.4082 -9.0452 -9.0452 -9.0441 -9.0441 -8.9558 -8.9558 -8.9534 -8.9534 1.2365 1.2365 1.3238 1.3238 1.3856 1.3856 1.4796 1.4796 6.1255 6.1255 6.2998 6.2998 6.5344 6.5344 6.8076 6.8076 8.2331 8.2331 8.3992 8.3992 8.6530 8.6530 8.7710 8.7710 8.8936 8.8936 9.0229 9.0229 9.0753 9.0753 9.2869 9.2869 9.7583 9.7583 9.7613 9.7613 10.0914 10.0914 10.1158 10.1158 10.2718 10.2718 10.3445 10.3445 10.6046 10.6046 10.6665 10.6665 10.7210 10.7210 10.7397 10.7397 10.8006 10.8006 10.8647 10.8647 10.8956 10.8956 10.9350 10.9350 10.9484 10.9484 11.0126 11.0126 11.1810 11.1810 11.2042 11.2042 11.2699 11.2699 11.2770 11.2770 11.3302 11.3302 11.3632 11.3632 11.3721 11.3721 11.3831 11.3831 11.5341 11.5341 11.5741 11.5741 11.7574 11.7574 11.8735 11.8735 12.0858 12.0858 12.1399 12.1399 12.1740 12.1740 12.3017 12.3017 12.3122 12.3122 12.4046 12.4046 12.4473 12.4473 12.5170 12.5170 12.6554 12.6554 12.9622 12.9622 13.1516 13.1516 13.3658 13.3658 13.9869 13.9869 14.3998 14.3998 14.8223 14.8223 15.1065 15.1065 15.4383 15.4383 15.9748 15.9748 16.0637 16.0637 16.5326 16.5326 16.9866 16.9866 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 0.0238 0.0238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.1011 ev ! total energy = -1053.97201086 Ry Harris-Foulkes estimate = -1053.97201086 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.99128949 Ry hartree contribution = 236.07879968 Ry xc contribution = -417.00137743 Ry ewald contribution = -686.05780262 Ry smearing contrib. (-TS) = -0.00034099 Ry convergence has been achieved in 12 iterations Writing output data file YxNi2Asx2.save init_run : 2.94s CPU 3.07s WALL ( 1 calls) electrons : 90.40s CPU 91.37s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 2.56s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 78.85s CPU 79.68s WALL ( 12 calls) sum_band : 9.55s CPU 9.65s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.95s CPU 1.97s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 300 calls) cegterg : 76.05s CPU 76.78s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.84s WALL ( 144 calls) addusdens : 0.94s CPU 0.95s WALL ( 12 calls) Called by *egterg: h_psi : 37.09s CPU 37.53s WALL ( 684 calls) s_psi : 6.89s CPU 6.88s WALL ( 684 calls) g_psi : 0.07s CPU 0.08s WALL ( 528 calls) cdiaghg : 24.85s CPU 25.16s WALL ( 672 calls) cegterg:over : 3.41s CPU 3.40s WALL ( 528 calls) cegterg:upda : 2.66s CPU 2.62s WALL ( 528 calls) cegterg:last : 1.25s CPU 1.23s WALL ( 156 calls) cdiaghg:chol : 1.58s CPU 1.61s WALL ( 672 calls) cdiaghg:inve : 1.30s CPU 1.26s WALL ( 672 calls) cdiaghg:para : 2.26s CPU 2.29s WALL ( 1344 calls) Called by h_psi: h_psi:vloc : 25.46s CPU 25.89s WALL ( 684 calls) h_psi:vnl : 11.48s CPU 11.52s WALL ( 684 calls) add_vuspsi : 6.36s CPU 6.34s WALL ( 684 calls) General routines calbec : 6.90s CPU 6.94s WALL ( 828 calls) fft : 0.18s CPU 0.17s WALL ( 387 calls) ffts : 0.01s CPU 0.02s WALL ( 100 calls) fftw : 27.51s CPU 27.94s WALL ( 284228 calls) interpolate : 0.06s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 10.50s CPU 10.60s WALL ( 284715 calls) PWSCF : 1m37.31s CPU 1m39.57s WALL This run was terminated on: 20:29:36 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=