Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:29:17 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 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 50 28 8 1604 703 112 Max 51 29 9 1608 717 117 Sum 1801 1039 313 57865 25579 4135 bravais-lattice index = 14 lattice parameter (alat) = 8.9923 a.u. unit-cell volume = 586.8824 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.992261 celldm(2)= 1.000000 celldm(3)= 0.931995 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 0.931995 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.072967 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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. # 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 O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Ni 10.00 58.69340 Ni( 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 [1,-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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -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 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 [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 180 deg rotation - cryst. axis [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 ) 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1788278), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3576556), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5364833), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1788278), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.3576556), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.5364833), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1788278), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.3576556), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.5364833), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1788278), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3576556), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5364833), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1788278), wk = 0.0277778 k( 19) = ( 0.1666667 0.2886751 0.3576556), wk = 0.0277778 k( 20) = ( 0.1666667 0.2886751 -0.5364833), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.1788278), wk = 0.0555556 k( 23) = ( 0.1666667 0.4811252 0.3576556), wk = 0.0555556 k( 24) = ( 0.1666667 0.4811252 -0.5364833), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1788278), wk = 0.0092593 k( 27) = ( 0.3333333 0.5773503 0.3576556), wk = 0.0092593 k( 28) = ( 0.3333333 0.5773503 -0.5364833), wk = 0.0092593 k( 29) = ( -0.1666667 -0.2886751 0.1788278), wk = 0.0277778 k( 30) = ( -0.1666667 -0.2886751 0.3576556), wk = 0.0277778 k( 31) = ( -0.1666667 -0.4811252 0.1788278), wk = 0.0555556 k( 32) = ( -0.1666667 -0.4811252 0.3576556), wk = 0.0555556 k( 33) = ( -0.3333333 -0.5773503 0.1788278), wk = 0.0092593 k( 34) = ( -0.3333333 -0.5773503 0.3576556), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0277778 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0277778 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0555556 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0277778 k( 30) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0277778 k( 31) = ( -0.1666667 -0.3333333 0.1666667), wk = 0.0555556 k( 32) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0555556 k( 33) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 34) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0092593 Dense grid: 57865 G-vectors FFT dimensions: ( 54, 54, 50) Smooth grid: 25579 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 190, 68) NL pseudopotentials 0.21 Mb ( 95, 146) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1606) G-vector shells 0.01 Mb ( 805) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 190, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.30 Mb ( 146, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 55.99929, renormalised to 56.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 7.2 secs total energy = -334.25794776 Ry Harris-Foulkes estimate = -335.89561067 Ry estimated scf accuracy < 2.20999916 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-03, avg # of iterations = 3.9 total cpu time spent up to now is 13.6 secs total energy = -335.12871343 Ry Harris-Foulkes estimate = -336.33184116 Ry estimated scf accuracy < 2.51361608 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-03, avg # of iterations = 1.4 total cpu time spent up to now is 16.7 secs total energy = -335.28110016 Ry Harris-Foulkes estimate = -335.38259068 Ry estimated scf accuracy < 0.29264064 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 4.2 total cpu time spent up to now is 23.3 secs total energy = -335.63822944 Ry Harris-Foulkes estimate = -335.64421544 Ry estimated scf accuracy < 0.18816758 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.8 secs total energy = -335.60498933 Ry Harris-Foulkes estimate = -335.65311341 Ry estimated scf accuracy < 0.14666388 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 29.8 secs total energy = -335.58843296 Ry Harris-Foulkes estimate = -335.61025868 Ry estimated scf accuracy < 0.05205342 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-05, avg # of iterations = 3.0 total cpu time spent up to now is 34.5 secs total energy = -335.60297761 Ry Harris-Foulkes estimate = -335.60308164 Ry estimated scf accuracy < 0.00017880 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-07, avg # of iterations = 5.1 total cpu time spent up to now is 41.6 secs total energy = -335.60337198 Ry Harris-Foulkes estimate = -335.60341014 Ry estimated scf accuracy < 0.00025806 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-07, avg # of iterations = 1.1 total cpu time spent up to now is 44.7 secs total energy = -335.60330800 Ry Harris-Foulkes estimate = -335.60337566 Ry estimated scf accuracy < 0.00015853 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 3.3 total cpu time spent up to now is 48.8 secs total energy = -335.60332970 Ry Harris-Foulkes estimate = -335.60333177 Ry estimated scf accuracy < 0.00000441 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-09, avg # of iterations = 4.1 total cpu time spent up to now is 55.3 secs total energy = -335.60333378 Ry Harris-Foulkes estimate = -335.60333418 Ry estimated scf accuracy < 0.00000082 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.5 total cpu time spent up to now is 58.5 secs total energy = -335.60333382 Ry Harris-Foulkes estimate = -335.60333386 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 4.0 total cpu time spent up to now is 65.2 secs total energy = -335.60333393 Ry Harris-Foulkes estimate = -335.60333396 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 68.3 secs total energy = -335.60333392 Ry Harris-Foulkes estimate = -335.60333393 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.0 total cpu time spent up to now is 74.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3199 PWs) bands (ev): -14.1896 -14.1896 -10.7030 -10.7030 -10.6752 -10.6752 -10.4106 -10.4106 -9.4871 -9.4871 -9.4792 -9.4792 -4.3376 -4.3376 -0.8490 -0.8490 1.2057 1.2057 1.3091 1.3091 1.3119 1.3119 2.3508 2.3508 2.3975 2.3975 3.9874 3.9874 4.7770 4.7770 4.7864 4.7864 4.8006 4.8006 5.2973 5.2973 5.3261 5.3261 6.3369 6.3369 6.3639 6.3639 6.7719 6.7719 6.7963 6.7963 7.3770 7.3770 8.3212 8.3212 8.3361 8.3361 8.4767 8.4767 9.0933 9.0933 9.1070 9.1070 10.5102 10.5102 12.6745 12.6745 15.0452 15.0452 17.4117 17.4117 18.0317 18.0318 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 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 0.1788 ( 3216 PWs) bands (ev): -14.1460 -14.1460 -10.6825 -10.6825 -10.6544 -10.6544 -10.5219 -10.5219 -9.5048 -9.5048 -9.4972 -9.4972 -4.3080 -4.3080 -0.5773 -0.5773 1.1154 1.1154 1.2192 1.2192 1.2323 1.2323 2.2454 2.2454 2.2917 2.2917 4.1281 4.1281 4.5301 4.5301 4.8157 4.8157 4.8245 4.8245 5.4040 5.4040 5.4294 5.4294 6.3959 6.3959 6.4215 6.4215 6.8552 6.8552 6.8785 6.8785 6.8926 6.8926 8.2934 8.2934 8.3348 8.3348 8.4590 8.4590 9.2400 9.2400 9.2531 9.2531 10.9299 10.9299 12.8748 12.8748 14.9363 14.9363 17.5951 17.5951 17.8784 17.8784 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 0.9959 0.9959 0.9892 0.9892 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 0.3577 ( 3174 PWs) bands (ev): -14.0527 -14.0527 -10.7448 -10.7448 -10.6391 -10.6391 -10.6105 -10.6105 -9.5425 -9.5425 -9.5356 -9.5356 -4.2467 -4.2467 0.0528 0.0528 0.9373 0.9373 1.0661 1.0661 1.0988 1.0988 2.0319 2.0319 2.0777 2.0777 3.9221 3.9221 4.5442 4.5442 4.8829 4.8829 4.8842 4.8842 5.5653 5.5653 5.5828 5.5828 6.0175 6.0175 6.4969 6.4969 6.5205 6.5205 7.1094 7.1094 7.1191 7.1191 8.1718 8.1718 8.2451 8.2451 8.4402 8.4402 9.5555 9.5555 9.5633 9.5633 11.6487 11.6487 13.2776 13.2776 14.6883 14.6883 17.5948 17.5948 17.8527 17.8527 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 0.0000 0.0000 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 0.0000-0.5365 ( 3150 PWs) bands (ev): -14.0023 -14.0023 -10.8573 -10.8573 -10.6161 -10.6161 -10.5872 -10.5872 -9.5626 -9.5626 -9.5562 -9.5562 -4.2148 -4.2148 0.4480 0.4480 0.8465 0.8465 1.0034 1.0034 1.0430 1.0430 1.9250 1.9250 1.9708 1.9708 3.5332 3.5332 4.9108 4.9108 4.9171 4.9171 5.0930 5.0930 5.2961 5.2961 5.6274 5.6274 5.6400 5.6400 6.5402 6.5402 6.5632 6.5632 7.2914 7.2914 7.2971 7.2971 8.0727 8.0727 8.1486 8.1486 8.4358 8.4358 9.7245 9.7245 9.7276 9.7276 11.9927 11.9927 13.4800 13.4800 14.5369 14.5369 17.5486 17.5486 17.6240 17.6240 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 0.0000 0.0000 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 0.1925-0.0000 ( 3191 PWs) bands (ev): -14.0431 -14.0431 -11.0585 -11.0585 -10.7750 -10.7750 -10.3260 -10.3260 -9.4806 -9.4806 -9.4741 -9.4741 -3.9369 -3.9369 -0.8210 -0.8210 1.0115 1.0115 1.3064 1.3064 1.4223 1.4223 2.2320 2.2320 2.9033 2.9033 4.0719 4.0719 4.2707 4.2707 4.6986 4.6986 5.1099 5.1099 5.1367 5.1367 5.5134 5.5134 5.9739 5.9739 6.1326 6.1326 6.5466 6.5466 6.8124 6.8124 7.3733 7.3733 8.3030 8.3030 8.3207 8.3207 8.4534 8.4534 9.1358 9.1358 9.1859 9.1859 11.1644 11.1644 12.7742 12.7742 15.4887 15.4887 16.7585 16.7585 18.0584 18.0584 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1788 ( 3195 PWs) bands (ev): -14.0007 -14.0007 -11.0338 -11.0338 -10.7560 -10.7560 -10.4309 -10.4309 -9.5047 -9.5047 -9.4925 -9.4925 -3.9148 -3.9148 -0.6052 -0.6052 0.8900 0.8900 1.1867 1.1867 1.4175 1.4175 2.1906 2.1906 2.8311 2.8311 4.0417 4.0417 4.4324 4.4324 4.7352 4.7352 4.9164 4.9164 5.2680 5.2680 5.5006 5.5006 5.9309 5.9309 6.3732 6.3732 6.5484 6.5484 6.8670 6.8670 7.1063 7.1063 8.2576 8.2576 8.3284 8.3284 8.4460 8.4460 9.1091 9.1091 9.3685 9.3685 11.4952 11.4952 12.9121 12.9121 15.3497 15.3497 16.9701 16.9701 17.7211 17.7211 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 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3577 ( 3187 PWs) bands (ev): -13.9097 -13.9097 -10.9817 -10.9817 -10.7299 -10.7299 -10.6273 -10.6273 -9.5582 -9.5582 -9.5294 -9.5294 -3.8693 -3.8693 -0.1400 -0.1400 0.7114 0.7114 0.9913 0.9913 1.3123 1.3123 2.1666 2.1666 2.6513 2.6513 4.0121 4.0121 4.5142 4.5142 4.8798 4.8798 4.9219 4.9219 5.1296 5.1296 5.5676 5.5676 5.9894 5.9894 6.3397 6.3397 6.5179 6.5179 6.8900 6.8900 7.1611 7.1611 8.1406 8.1406 8.2538 8.2538 8.4893 8.4893 9.2715 9.2715 9.6112 9.6112 12.0509 12.0509 13.1652 13.1652 15.0968 15.0968 17.1127 17.1127 17.4190 17.4191 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 0.9595 0.9595 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 0.1925-0.5365 ( 3202 PWs) bands (ev): -13.8607 -13.8607 -10.9539 -10.9539 -10.7773 -10.7773 -10.6649 -10.6649 -9.5868 -9.5868 -9.5492 -9.5492 -3.8460 -3.8460 0.1265 0.1265 0.6359 0.6359 0.8803 0.8803 1.2374 1.2374 2.2336 2.2336 2.5542 2.5542 3.8316 3.8316 4.5501 4.5501 4.8877 4.8877 5.0249 5.0249 5.2544 5.2544 5.5351 5.5351 5.9019 5.9019 6.1869 6.1869 6.4230 6.4230 7.1625 7.1625 7.2495 7.2495 8.0774 8.0774 8.1667 8.1667 8.5202 8.5202 9.4537 9.4537 9.6581 9.6581 12.3047 12.3047 13.2786 13.2786 14.9644 14.9644 16.9693 16.9693 17.5119 17.5119 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 0.0000 0.0000 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 ( 3197 PWs) bands (ev): -13.6355 -13.6355 -11.8307 -11.8307 -10.9130 -10.9130 -10.1426 -10.1426 -9.5166 -9.5166 -9.5022 -9.5022 -3.0787 -3.0787 -0.8058 -0.8058 0.9228 0.9228 1.4273 1.4273 1.6799 1.6799 2.0139 2.0139 2.8860 2.8860 3.9574 3.9574 4.1240 4.1240 4.8916 4.8916 4.9121 4.9121 5.0730 5.0730 5.3975 5.3975 5.5575 5.5575 6.1174 6.1174 6.3987 6.3987 6.8441 6.8441 7.3449 7.3449 8.1836 8.1836 8.2858 8.2858 8.3968 8.3968 9.1893 9.1893 9.4771 9.4771 12.2012 12.2012 12.8978 12.8978 16.1260 16.1260 16.2693 16.2693 17.0911 17.0911 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1788 ( 3197 PWs) bands (ev): -13.5964 -13.5964 -11.7985 -11.7985 -10.8929 -10.8929 -10.2317 -10.2317 -9.5732 -9.5732 -9.5090 -9.5090 -3.0739 -3.0739 -0.7148 -0.7148 0.7980 0.7980 1.2337 1.2337 1.8123 1.8123 2.1057 2.1057 2.9473 2.9473 4.0207 4.0207 4.1073 4.1073 4.7610 4.7610 4.8735 4.8735 5.2358 5.2358 5.4373 5.4373 5.5957 5.5957 6.1814 6.1814 6.3977 6.3977 6.9246 6.9246 7.1483 7.1483 8.1786 8.1786 8.2866 8.2866 8.4204 8.4204 9.1933 9.1933 9.4463 9.4463 12.3302 12.3302 12.8815 12.8815 15.9919 15.9919 16.3758 16.3758 17.0318 17.0318 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 0.9999 0.9999 0.0001 0.0001 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 0.3577 ( 3199 PWs) bands (ev): -13.5131 -13.5131 -11.7297 -11.7297 -10.8510 -10.8510 -10.4122 -10.4122 -9.6748 -9.6748 -9.5402 -9.5402 -3.0627 -3.0627 -0.5361 -0.5361 0.5537 0.5537 1.0473 1.0473 1.8536 1.8536 2.3880 2.3880 2.9947 2.9947 3.9653 3.9653 4.2618 4.2618 4.5982 4.5982 4.9495 4.9495 5.2782 5.2782 5.4508 5.4508 5.7971 5.7971 6.1611 6.1611 6.6204 6.6204 6.7133 6.7133 7.1105 7.1105 8.0752 8.0752 8.2174 8.2174 8.5295 8.5295 9.1190 9.1190 9.5145 9.5145 12.4939 12.4939 12.8860 12.8860 15.8509 15.8509 16.2456 16.2456 17.2306 17.2306 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 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 0.3849-0.5365 ( 3202 PWs) bands (ev): -13.4685 -13.4685 -11.6927 -11.6927 -10.8294 -10.8294 -10.5039 -10.5039 -9.7265 -9.7265 -9.5581 -9.5581 -3.0562 -3.0562 -0.4425 -0.4425 0.4154 0.4154 1.0065 1.0065 1.8238 1.8238 2.6328 2.6328 2.9457 2.9457 3.9356 3.9356 4.3256 4.3256 4.4327 4.4327 5.1176 5.1176 5.2684 5.2684 5.5233 5.5233 6.0127 6.0127 6.0592 6.0592 6.2944 6.2944 6.9488 6.9488 7.0866 7.0866 8.0417 8.0417 8.1618 8.1618 8.5939 8.5939 9.1225 9.1225 9.4976 9.4976 12.5340 12.5340 12.9226 12.9226 15.7665 15.7665 16.1559 16.1559 17.3784 17.3784 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 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 0.0000 ( 3202 PWs) bands (ev): -13.2507 -13.2507 -12.3730 -12.3730 -10.9728 -10.9728 -10.0176 -10.0176 -9.5819 -9.5819 -9.5208 -9.5208 -2.5761 -2.5761 -0.8321 -0.8321 0.9657 0.9657 1.6361 1.6361 1.6990 1.6990 2.0034 2.0034 2.3466 2.3466 3.7060 3.7060 4.4096 4.4096 4.7369 4.7369 4.7832 4.7832 5.1785 5.1785 5.2627 5.2627 5.9468 5.9468 6.0163 6.0163 6.2384 6.2384 7.1007 7.1007 7.1390 7.1390 8.0589 8.0589 8.2637 8.2637 8.3734 8.3734 9.2164 9.2164 9.6862 9.6862 12.6911 12.6911 12.8570 12.8570 16.1973 16.1973 16.2722 16.2722 16.7778 16.7778 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 0.9993 0.9993 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 0.1788 ( 3198 PWs) bands (ev): -13.2166 -13.2166 -12.3342 -12.3342 -10.9524 -10.9524 -10.0868 -10.0868 -9.6640 -9.6640 -9.5245 -9.5245 -2.5788 -2.5788 -0.8213 -0.8213 0.7847 0.7847 1.6149 1.6149 1.7493 1.7493 2.1985 2.1985 2.3830 2.3830 3.8601 3.8601 4.3336 4.3336 4.6410 4.6410 4.8155 4.8155 5.2825 5.2825 5.3406 5.3406 5.9612 5.9612 6.0237 6.0237 6.1944 6.1944 7.0727 7.0727 7.0803 7.0803 8.1051 8.1051 8.2595 8.2595 8.4007 8.4007 9.3034 9.3034 9.4954 9.4954 12.7031 12.7031 12.7428 12.7428 15.9895 15.9895 16.5070 16.5070 16.6405 16.6405 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 0.6947 0.6947 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 0.3577 ( 3200 PWs) bands (ev): -13.1443 -13.1443 -12.2509 -12.2509 -10.9100 -10.9100 -10.2277 -10.2277 -9.8151 -9.8151 -9.5517 -9.5517 -2.5790 -2.5790 -0.7960 -0.7960 0.4583 0.4583 1.6139 1.6139 1.9249 1.9249 2.4041 2.4041 2.5070 2.5070 3.9585 3.9585 4.3420 4.3420 4.6279 4.6279 4.9211 4.9211 5.2829 5.2829 5.3864 5.3864 5.8664 5.8664 6.1907 6.1907 6.3774 6.3774 6.9117 6.9117 7.0377 7.0377 8.0510 8.0510 8.1653 8.1653 8.5524 8.5524 9.1616 9.1616 9.3965 9.3965 12.4681 12.4681 12.8359 12.8359 15.8421 15.8421 16.2681 16.2681 17.0697 17.0697 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5365 ( 3208 PWs) bands (ev): -13.1060 -13.1060 -12.2059 -12.2059 -10.8878 -10.8878 -10.2998 -10.2998 -9.8916 -9.8916 -9.5684 -9.5684 -2.5763 -2.5763 -0.7814 -0.7814 0.3081 0.3081 1.6342 1.6342 2.0173 2.0173 2.4421 2.4421 2.5928 2.5928 3.9571 3.9571 4.3662 4.3662 4.5238 4.5238 5.1007 5.1007 5.2981 5.2981 5.6204 5.6204 5.6493 5.6493 6.2165 6.2165 6.6517 6.6517 6.7418 6.7418 6.9572 6.9572 7.9926 7.9926 8.1337 8.1337 8.6109 8.6109 9.0240 9.0240 9.3969 9.3969 12.3945 12.3945 12.8794 12.8794 15.7489 15.7489 16.1656 16.1656 17.4242 17.4242 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3190 PWs) bands (ev): -13.7625 -13.7625 -11.5859 -11.5859 -10.9307 -10.9307 -10.1958 -10.1958 -9.5493 -9.5493 -9.4237 -9.4237 -3.2953 -3.2953 -0.8295 -0.8295 0.9289 0.9289 1.3161 1.3161 1.6894 1.6894 2.0489 2.0489 3.3341 3.3341 3.4352 3.4352 4.3385 4.3385 4.8312 4.8312 4.9170 4.9170 5.3368 5.3368 5.3955 5.3955 5.5392 5.5392 5.9926 5.9926 6.4823 6.4823 6.8334 6.8334 7.3639 7.3639 8.2532 8.2532 8.2739 8.2739 8.4002 8.4002 9.2495 9.2495 9.3317 9.3317 11.9484 11.9484 12.8825 12.8825 15.7928 15.7928 16.4864 16.4864 17.3597 17.3597 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 0.9917 0.9917 0.2205 0.2205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1788 ( 3194 PWs) bands (ev): -13.7223 -13.7223 -11.5571 -11.5571 -10.9152 -10.9152 -10.2964 -10.2964 -9.5872 -9.5872 -9.4248 -9.4248 -3.2679 -3.2679 -0.6884 -0.6884 0.7358 0.7358 1.0539 1.0539 1.8004 1.8004 2.0978 2.0978 3.1906 3.1906 3.5334 3.5334 4.3419 4.3419 4.8872 4.8872 4.8926 4.8926 5.4833 5.4833 5.5430 5.5430 5.8045 5.8045 6.0486 6.0486 6.3610 6.3610 7.0015 7.0015 7.1253 7.1253 8.2242 8.2242 8.3098 8.3098 8.4158 8.4158 9.0738 9.0738 9.3080 9.3080 12.2203 12.2203 12.9550 12.9550 15.4803 15.4803 16.4822 16.4822 17.2158 17.2158 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 0.6186 0.6186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3577 ( 3189 PWs) bands (ev): -13.6362 -13.6362 -11.4977 -11.4977 -10.8651 -10.8651 -10.4874 -10.4874 -9.6611 -9.6611 -9.4746 -9.4746 -3.2476 -3.2476 -0.4329 -0.4329 0.5813 0.5813 0.8163 0.8163 1.7802 1.7802 2.2288 2.2288 3.1439 3.1439 3.6714 3.6714 4.3961 4.3961 4.9212 4.9212 4.9793 4.9793 5.3739 5.3739 5.5328 5.5328 5.8950 5.8950 6.1091 6.1091 6.5566 6.5566 6.6505 6.6505 7.2061 7.2061 8.1363 8.1363 8.2553 8.2553 8.5214 8.5214 9.2101 9.2101 9.2925 9.2925 12.4979 12.4979 13.0177 13.0177 15.4146 15.4146 16.1720 16.1720 17.1397 17.1397 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 0.9995 0.9995 0.8349 0.8349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.5365 ( 3196 PWs) bands (ev): -13.5899 -13.5899 -11.4671 -11.4671 -10.8308 -10.8308 -10.5778 -10.5778 -9.6972 -9.6972 -9.5237 -9.5237 -3.2562 -3.2562 -0.3273 -0.3273 0.5975 0.5975 0.7744 0.7744 1.6698 1.6698 2.4678 2.4678 3.2354 3.2354 3.6883 3.6883 4.2360 4.2360 4.8929 4.8929 4.9561 4.9561 5.3654 5.3654 5.3885 5.3885 5.9440 5.9440 6.1591 6.1591 6.2409 6.2409 6.9840 6.9840 7.1840 7.1840 8.0498 8.0498 8.1708 8.1708 8.5744 8.5744 9.1960 9.1960 9.5337 9.5337 12.5393 12.5393 12.9573 12.9573 15.5604 15.5604 16.3571 16.3571 17.2697 17.2697 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 0.9998 0.9998 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 = 0.1667 0.4811-0.0000 ( 3191 PWs) bands (ev): -13.2807 -13.2807 -12.2776 -12.2776 -11.0821 -11.0821 -10.0155 -10.0155 -9.6762 -9.6762 -9.3808 -9.3808 -2.4822 -2.4822 -1.0005 -1.0005 1.0188 1.0188 1.3726 1.3726 1.6796 1.6796 2.1636 2.1636 2.7483 2.7483 3.6171 3.6171 3.8796 3.8796 4.6784 4.6784 5.1410 5.1410 5.2181 5.2181 5.3887 5.3887 5.7631 5.7631 5.8971 5.8971 6.5764 6.5764 6.9277 6.9277 7.2229 7.2229 8.1190 8.1190 8.2269 8.2269 8.3330 8.3330 9.3342 9.3342 9.6015 9.6015 12.6106 12.6106 12.8913 12.8913 15.7886 15.7886 16.3364 16.3364 16.4294 16.4294 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 0.1912 0.1912 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 = 0.1667 0.4811 0.1788 ( 3191 PWs) bands (ev): -13.2447 -13.2447 -12.2441 -12.2441 -11.0700 -11.0700 -10.0929 -10.0929 -9.7342 -9.7342 -9.3777 -9.3777 -2.4443 -2.4443 -0.9084 -0.9084 0.7615 0.7615 1.0562 1.0562 1.5276 1.5276 2.3540 2.3540 2.8658 2.8658 3.6360 3.6360 4.0697 4.0697 4.9480 4.9480 5.1491 5.1491 5.3826 5.3826 5.4546 5.4546 5.8763 5.8763 5.9967 5.9967 6.4711 6.4711 7.0227 7.0227 7.1094 7.1094 8.1603 8.1603 8.2699 8.2699 8.3820 8.3820 9.1129 9.1129 9.3425 9.3425 12.7448 12.7448 12.8928 12.8928 15.5650 15.5650 15.8241 15.8241 16.3470 16.3470 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 0.1141 0.1141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3577 ( 3196 PWs) bands (ev): -13.1685 -13.1685 -12.1734 -12.1734 -11.0111 -11.0111 -10.2435 -10.2435 -9.8410 -9.8410 -9.4504 -9.4504 -2.4494 -2.4494 -0.8642 -0.8642 0.5374 0.5374 0.9698 0.9698 1.6859 1.6859 2.4713 2.4713 3.0230 3.0230 3.7172 3.7172 4.1833 4.1833 4.9443 4.9443 5.1993 5.1993 5.3552 5.3552 5.5653 5.5653 5.9965 5.9965 6.0602 6.0602 6.4396 6.4396 6.8638 6.8638 7.1230 7.1230 8.0839 8.0839 8.2126 8.2126 8.5248 8.5248 9.0662 9.0662 9.1658 9.1658 12.6369 12.6369 12.8379 12.8379 15.5152 15.5152 15.7625 15.7625 16.5223 16.5223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.5365 ( 3198 PWs) bands (ev): -13.1280 -13.1280 -12.1360 -12.1360 -10.9600 -10.9600 -10.3179 -10.3179 -9.8918 -9.8918 -9.5278 -9.5278 -2.4933 -2.4933 -0.9156 -0.9156 0.5535 0.5535 1.1403 1.1403 2.0492 2.0492 2.4197 2.4197 3.0404 3.0404 3.7548 3.7548 4.1565 4.1565 4.6899 4.6899 5.2041 5.2041 5.2593 5.2593 5.4747 5.4747 5.9402 5.9402 6.1688 6.1688 6.5410 6.5410 6.8060 6.8060 7.0079 7.0079 7.9999 7.9999 8.1300 8.1300 8.6058 8.6058 9.0486 9.0486 9.3576 9.3576 12.4800 12.4800 12.7050 12.7050 15.8279 15.8279 16.1144 16.1144 16.8649 16.8649 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 0.0406 0.0406 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 ( 3168 PWs) bands (ev): -12.7890 -12.7890 -12.7801 -12.7801 -11.2167 -11.2167 -9.8504 -9.8504 -9.8488 -9.8488 -9.3090 -9.3090 -1.6698 -1.6698 -1.6612 -1.6612 1.1927 1.1927 1.2289 1.2289 1.4793 1.4793 2.7699 2.7699 2.7827 2.7827 3.0784 3.0784 3.6661 3.6661 4.5386 4.5386 5.1570 5.1570 5.1587 5.1587 5.7572 5.7572 5.8249 5.8249 5.8274 5.8274 6.9327 6.9327 6.9485 6.9485 6.9619 6.9619 8.1098 8.1098 8.1453 8.1453 8.2789 8.2789 9.5494 9.5494 9.5616 9.5616 12.8138 12.8138 12.8162 12.8162 15.7202 15.7202 15.8069 15.8069 16.3481 16.3481 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 0.0000 0.0000 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 0.1788 ( 3162 PWs) bands (ev): -12.7558 -12.7558 -12.7465 -12.7465 -11.2043 -11.2043 -9.9124 -9.9124 -9.9117 -9.9117 -9.3101 -9.3101 -1.5900 -1.5900 -1.5794 -1.5794 0.9434 0.9434 0.9714 0.9714 1.0096 1.0096 2.9835 2.9835 2.9903 2.9903 3.1039 3.1039 3.8890 3.8890 5.0872 5.0872 5.0923 5.0923 5.2661 5.2661 5.7303 5.7303 6.0181 6.0181 6.0242 6.0242 6.6163 6.6163 7.0615 7.0615 7.0737 7.0737 8.1479 8.1479 8.2291 8.2291 8.3621 8.3621 9.1949 9.1949 9.2006 9.2006 12.8670 12.8670 12.8705 12.8705 15.5050 15.5050 15.6173 15.6173 15.7252 15.7252 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 0.9998 0.9998 0.9998 0.9998 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 0.3577 ( 3201 PWs) bands (ev): -12.6862 -12.6862 -12.6765 -12.6765 -11.1293 -11.1293 -10.0343 -10.0343 -10.0342 -10.0342 -9.4093 -9.4093 -1.6058 -1.6058 -1.5946 -1.5946 0.8997 0.8997 0.9187 0.9187 0.9584 0.9584 3.1437 3.1437 3.2319 3.2319 3.2663 3.2663 3.8470 3.8470 5.0884 5.0884 5.0984 5.0984 5.6339 5.6339 5.6774 5.6774 6.1204 6.1204 6.1330 6.1330 6.4028 6.4028 7.0424 7.0424 7.0467 7.0467 8.0596 8.0596 8.1934 8.1934 8.5086 8.5086 9.0014 9.0014 9.0214 9.0214 12.6971 12.6971 12.7014 12.7014 15.2526 15.2526 15.8635 15.8635 15.9679 15.9679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5365 ( 3192 PWs) bands (ev): -12.6496 -12.6496 -12.6400 -12.6400 -11.0597 -11.0597 -10.0947 -10.0947 -10.0942 -10.0942 -9.5140 -9.5140 -1.6972 -1.6972 -1.6874 -1.6874 1.1175 1.1175 1.1444 1.1444 1.2091 1.2091 3.1891 3.1891 3.2695 3.2695 3.3089 3.3089 3.6431 3.6431 5.1491 5.1491 5.1578 5.1578 5.1950 5.1950 5.5633 5.5633 6.0838 6.0838 6.0957 6.0957 6.6404 6.6404 6.8662 6.8662 6.8735 6.8735 7.9780 7.9780 8.0930 8.0930 8.6163 8.6163 9.1411 9.1411 9.1528 9.1528 12.4829 12.4829 12.4895 12.4895 15.7546 15.7546 16.2779 16.2779 16.3804 16.3804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2887 0.1788 ( 3194 PWs) bands (ev): -13.7222 -13.7222 -11.5587 -11.5587 -10.8986 -10.8986 -10.2840 -10.2840 -9.5817 -9.5817 -9.4702 -9.4702 -3.3036 -3.3036 -0.7235 -0.7235 0.9117 0.9117 1.3265 1.3265 1.6304 1.6304 2.1054 2.1054 3.4543 3.4543 3.4904 3.4904 4.5725 4.5725 4.7485 4.7485 4.8105 4.8105 5.0344 5.0344 5.1556 5.1556 5.4986 5.4986 6.2912 6.2912 6.7121 6.7121 6.7390 6.7390 7.1696 7.1696 8.1743 8.1743 8.2631 8.2631 8.4323 8.4323 9.2134 9.2134 9.5729 9.5729 12.0393 12.0393 12.8688 12.8688 16.0312 16.0312 16.5718 16.5718 17.3745 17.3745 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 0.9994 0.9994 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 =-0.1667-0.2887 0.3577 ( 3189 PWs) bands (ev): -13.6361 -13.6361 -11.4995 -11.4995 -10.8488 -10.8488 -10.4745 -10.4745 -9.6555 -9.6555 -9.5201 -9.5201 -3.2848 -3.2848 -0.4836 -0.4836 0.7451 0.7451 1.0292 1.0292 1.6170 1.6170 2.3632 2.3632 3.4113 3.4113 3.6583 3.6583 4.2592 4.2592 4.8387 4.8387 4.8986 4.8986 4.9981 4.9981 5.2874 5.2874 5.6598 5.6598 6.4847 6.4847 6.5871 6.5871 6.8130 6.8130 7.0660 7.0660 8.0340 8.0340 8.2104 8.2104 8.5119 8.5119 9.1230 9.1230 9.7248 9.7248 12.3402 12.3402 12.8767 12.8767 15.8327 15.8327 16.8529 16.8529 17.4361 17.4361 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 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 =-0.1667-0.4811 0.1788 ( 3191 PWs) bands (ev): -13.2449 -13.2449 -12.2447 -12.2447 -11.0370 -11.0370 -10.0850 -10.0850 -9.7185 -9.7185 -9.4581 -9.4581 -2.5276 -2.5276 -1.0485 -1.0485 1.0597 1.0597 1.5728 1.5728 2.0475 2.0475 2.1730 2.1730 2.7704 2.7704 3.6115 3.6115 3.9288 3.9288 4.2853 4.2853 4.8461 4.8461 5.1243 5.1243 5.3532 5.3532 5.8800 5.8800 6.1062 6.1062 6.5078 6.5078 6.9594 6.9594 7.1360 7.1360 8.0653 8.0653 8.1479 8.1479 8.3924 8.3924 9.5037 9.5037 9.6441 9.6441 12.4627 12.4627 12.6985 12.6985 16.2164 16.2164 16.5655 16.5655 16.9681 16.9681 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 0.0000 0.0000 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 =-0.1667-0.4811 0.3577 ( 3196 PWs) bands (ev): -13.1687 -13.1687 -12.1742 -12.1742 -10.9742 -10.9742 -10.2363 -10.2363 -9.8276 -9.8276 -9.5314 -9.5314 -2.5335 -2.5335 -1.0081 -1.0081 0.8101 0.8101 1.4189 1.4189 2.2765 2.2765 2.3524 2.3524 2.8506 2.8506 3.7315 3.7315 4.0734 4.0734 4.2801 4.2801 4.8862 4.8862 5.1315 5.1315 5.2925 5.2925 6.1477 6.1477 6.2106 6.2106 6.5658 6.5658 6.7860 6.7860 7.0188 7.0188 7.9807 7.9807 8.1018 8.1018 8.5548 8.5548 9.2329 9.2329 9.6189 9.6189 12.4191 12.4191 12.5840 12.5840 16.3404 16.3404 16.4849 16.4849 17.1896 17.1896 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 0.9975 0.9975 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 0.1788 ( 3162 PWs) bands (ev): -12.7565 -12.7565 -12.7477 -12.7477 -11.1560 -11.1560 -9.9072 -9.9072 -9.9052 -9.9052 -9.4047 -9.4047 -1.7616 -1.7616 -1.7542 -1.7542 1.4521 1.4521 1.4843 1.4843 1.9974 1.9974 2.7831 2.7831 2.8047 2.8047 3.1163 3.1163 3.4676 3.4676 3.9273 3.9273 4.9485 4.9485 4.9572 4.9572 5.6900 5.6900 6.0667 6.0667 6.0687 6.0687 6.7815 6.7815 6.7853 6.7853 7.1075 7.1075 7.9815 7.9815 8.0431 8.0431 8.3553 8.3553 9.7024 9.7024 9.7164 9.7164 12.5346 12.5346 12.5386 12.5386 16.1739 16.1739 16.2578 16.2578 17.2734 17.2734 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 0.0000 0.0000 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 0.3577 ( 3201 PWs) bands (ev): -12.6870 -12.6870 -12.6779 -12.6779 -11.0743 -11.0743 -10.0292 -10.0292 -10.0277 -10.0277 -9.5101 -9.5101 -1.7734 -1.7734 -1.7653 -1.7653 1.3895 1.3895 1.4177 1.4177 1.7493 1.7493 3.0557 3.0557 3.0841 3.0841 3.1795 3.1795 3.5251 3.5251 4.2606 4.2606 4.9294 4.9294 4.9317 4.9317 5.5924 5.5924 6.3471 6.3471 6.3548 6.3548 6.6024 6.6024 6.6082 6.6082 6.9725 6.9725 7.9243 7.9243 8.0099 8.0099 8.5560 8.5560 9.4905 9.4905 9.4926 9.4926 12.3816 12.3816 12.3892 12.3892 16.4879 16.4879 16.5579 16.5579 16.7271 16.7271 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 0.0000 0.0000 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 9.3146 ev ! total energy = -335.60333393 Ry Harris-Foulkes estimate = -335.60333394 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.85241606 Ry hartree contribution = 76.76486646 Ry xc contribution = -109.97537908 Ry ewald contribution = -241.54012942 Ry smearing contrib. (-TS) = -0.00027583 Ry convergence has been achieved in 15 iterations Writing output data file NixAsO3x2.save init_run : 1.58s CPU 1.66s WALL ( 1 calls) electrons : 69.53s CPU 70.92s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.35s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 60.63s CPU 61.81s WALL ( 15 calls) sum_band : 8.23s CPU 8.37s WALL ( 15 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.04s CPU 0.06s WALL ( 16 calls) newd : 0.56s CPU 0.58s WALL ( 16 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 1054 calls) cegterg : 59.39s CPU 60.26s WALL ( 510 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.94s WALL ( 510 calls) addusdens : 0.44s CPU 0.45s WALL ( 15 calls) Called by *egterg: h_psi : 36.18s CPU 37.04s WALL ( 1985 calls) s_psi : 1.83s CPU 1.76s WALL ( 1985 calls) g_psi : 0.08s CPU 0.07s WALL ( 1441 calls) cdiaghg : 16.80s CPU 17.15s WALL ( 1951 calls) cegterg:over : 2.07s CPU 2.02s WALL ( 1441 calls) cegterg:upda : 1.42s CPU 1.40s WALL ( 1441 calls) cegterg:last : 0.67s CPU 0.60s WALL ( 538 calls) cdiaghg:chol : 0.88s CPU 1.00s WALL ( 1951 calls) cdiaghg:inve : 0.67s CPU 0.66s WALL ( 1951 calls) cdiaghg:para : 1.18s CPU 1.18s WALL ( 3902 calls) Called by h_psi: h_psi:vloc : 31.35s CPU 32.16s WALL ( 1985 calls) h_psi:vnl : 4.70s CPU 4.79s WALL ( 1985 calls) add_vuspsi : 1.99s CPU 2.16s WALL ( 1985 calls) General routines calbec : 3.43s CPU 3.39s WALL ( 2495 calls) fft : 0.18s CPU 0.16s WALL ( 480 calls) ffts : 0.02s CPU 0.02s WALL ( 124 calls) fftw : 34.23s CPU 35.28s WALL ( 461780 calls) interpolate : 0.05s CPU 0.06s WALL ( 124 calls) Parallel routines fft_scatter : 12.36s CPU 12.91s WALL ( 462384 calls) PWSCF : 1m14.32s CPU 1m17.00s WALL This run was terminated on: 20:30:34 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=