Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:52 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 32 9 3663 1610 249 Max 56 33 10 3668 1630 258 Sum 1993 1153 341 131923 58317 9061 bravais-lattice index = 14 lattice parameter (alat) = 8.7702 a.u. unit-cell volume = 1339.9959 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 8.770218 celldm(2)= 1.000000 celldm(3)= 1.986425 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 1.986425 ) 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 0.503417 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( 0.9932127 ) 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 ) ( 0.9932127 ) 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 ) ( 0.9932127 ) 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 ) ( 0.9932127 ) 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 ) ( 0.9932127 ) 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 ) ( 0.9932127 ) 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 ) ( 0.9932127 ) 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 ) ( 0.9932127 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1678056), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1678056), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1678056), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1678056), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1678056), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1678056), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1678056), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1678056), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1678056), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1678056), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 131923 G-vectors FFT dimensions: ( 54, 54, 100) Smooth grid: 58317 G-vectors FFT dimensions: ( 40, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 410, 134) NL pseudopotentials 1.16 Mb ( 205, 372) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3665) G-vector shells 0.01 Mb ( 1760) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.35 Mb ( 410, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.52 Mb ( 372, 2, 134) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 111.99715, renormalised to 112.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 57.7 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 15.8 secs total energy = -666.59178344 Ry Harris-Foulkes estimate = -670.30809327 Ry estimated scf accuracy < 5.01821102 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 3.9 total cpu time spent up to now is 31.4 secs total energy = -667.93161019 Ry Harris-Foulkes estimate = -671.04064228 Ry estimated scf accuracy < 6.58616895 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 3.1 total cpu time spent up to now is 40.9 secs total energy = -668.62374939 Ry Harris-Foulkes estimate = -669.61051442 Ry estimated scf accuracy < 4.66282515 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-03, avg # of iterations = 2.0 negative rho (up, down): 5.390E-03 0.000E+00 total cpu time spent up to now is 49.1 secs total energy = -669.11597985 Ry Harris-Foulkes estimate = -669.18402937 Ry estimated scf accuracy < 0.13571333 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.0 negative rho (up, down): 1.582E-02 0.000E+00 total cpu time spent up to now is 66.2 secs total energy = -669.40084030 Ry Harris-Foulkes estimate = -669.47173688 Ry estimated scf accuracy < 0.33879516 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 1.0 negative rho (up, down): 3.301E-02 0.000E+00 total cpu time spent up to now is 73.6 secs total energy = -669.39215173 Ry Harris-Foulkes estimate = -669.41072132 Ry estimated scf accuracy < 0.14930544 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 2.0 negative rho (up, down): 2.760E-02 0.000E+00 total cpu time spent up to now is 82.7 secs total energy = -669.40450068 Ry Harris-Foulkes estimate = -669.40635551 Ry estimated scf accuracy < 0.04557811 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 1.0 negative rho (up, down): 1.862E-03 0.000E+00 total cpu time spent up to now is 90.1 secs total energy = -669.36945354 Ry Harris-Foulkes estimate = -669.40529983 Ry estimated scf accuracy < 0.04492130 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-05, avg # of iterations = 3.1 total cpu time spent up to now is 102.2 secs total energy = -669.38022615 Ry Harris-Foulkes estimate = -669.38479750 Ry estimated scf accuracy < 0.00477868 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 4.7 total cpu time spent up to now is 117.2 secs total energy = -669.38478606 Ry Harris-Foulkes estimate = -669.38389557 Ry estimated scf accuracy < 0.00209576 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 1.6 total cpu time spent up to now is 125.0 secs total energy = -669.38131495 Ry Harris-Foulkes estimate = -669.38495208 Ry estimated scf accuracy < 0.00404434 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 4.2 total cpu time spent up to now is 143.0 secs total energy = -669.38867878 Ry Harris-Foulkes estimate = -669.38644919 Ry estimated scf accuracy < 0.01393973 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 3.0 negative rho (up, down): 2.799E-05 0.000E+00 total cpu time spent up to now is 156.9 secs total energy = -669.38672796 Ry Harris-Foulkes estimate = -669.39041260 Ry estimated scf accuracy < 0.02824193 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 3.0 total cpu time spent up to now is 166.7 secs total energy = -669.37851732 Ry Harris-Foulkes estimate = -669.38715616 Ry estimated scf accuracy < 0.01985644 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 4.0 total cpu time spent up to now is 183.5 secs total energy = -669.38122498 Ry Harris-Foulkes estimate = -669.38180856 Ry estimated scf accuracy < 0.00087917 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-07, avg # of iterations = 3.0 total cpu time spent up to now is 194.7 secs total energy = -669.38149175 Ry Harris-Foulkes estimate = -669.38151006 Ry estimated scf accuracy < 0.00007221 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-08, avg # of iterations = 4.0 total cpu time spent up to now is 206.5 secs total energy = -669.38150366 Ry Harris-Foulkes estimate = -669.38152077 Ry estimated scf accuracy < 0.00000494 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-09, avg # of iterations = 4.0 total cpu time spent up to now is 220.2 secs total energy = -669.38151475 Ry Harris-Foulkes estimate = -669.38151460 Ry estimated scf accuracy < 0.00000055 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 231.5 secs total energy = -669.38151497 Ry Harris-Foulkes estimate = -669.38151494 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 3.8 total cpu time spent up to now is 245.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7363 PWs) bands (ev): -12.6046 -12.6046 -11.9490 -11.9490 -11.3594 -11.3594 -10.2504 -10.2504 -10.2281 -10.2281 -10.1806 -10.1806 -10.0202 -10.0202 -9.9866 -9.9866 -9.6378 -9.6378 -9.5013 -9.5013 -9.4545 -9.4545 -9.4411 -9.4411 -3.2063 -3.2063 -2.5501 -2.5501 0.3080 0.3080 0.6422 0.6422 2.0283 2.0283 2.1492 2.1492 2.1772 2.1772 2.2483 2.2483 2.3384 2.3384 2.3478 2.3478 2.5742 2.5742 2.8955 2.8955 2.9537 2.9537 3.1144 3.1144 3.4326 3.4326 3.5700 3.5700 3.8605 3.8605 4.0443 4.0443 4.0973 4.0973 4.2942 4.2942 4.2996 4.2996 4.4223 4.4223 4.7047 4.7047 4.7323 4.7323 4.9246 4.9246 4.9429 4.9429 5.5687 5.5687 5.8170 5.8170 5.8246 5.8246 6.2090 6.2090 6.2277 6.2277 6.2348 6.2348 6.5400 6.5400 6.5882 6.5882 6.6104 6.6104 7.3667 7.3667 7.5293 7.5293 7.9668 7.9668 8.1553 8.1553 8.1624 8.1624 8.2864 8.2864 8.3221 8.3221 8.7170 8.7170 8.9403 8.9403 9.3104 9.3104 9.3616 9.3616 9.3897 9.3897 10.9112 10.9112 12.5911 12.5911 13.5574 13.5574 13.6515 13.6515 13.8960 13.8960 15.7608 15.7608 16.0536 16.0536 16.5259 16.5259 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 0.7859 0.7859 0.0786 0.0786 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 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 0.1678 ( 7314 PWs) bands (ev): -12.5011 -12.5011 -12.2155 -12.2155 -11.0027 -11.0027 -10.5007 -10.5007 -10.1994 -10.1994 -10.1683 -10.1683 -10.0473 -10.0473 -10.0219 -10.0219 -9.5715 -9.5715 -9.5145 -9.5145 -9.4413 -9.4413 -9.4347 -9.4347 -3.0411 -3.0411 -2.7119 -2.7119 0.3202 0.3202 0.4584 0.4584 1.9298 1.9298 1.9380 1.9380 2.2799 2.2799 2.3310 2.3310 2.5681 2.5681 2.5798 2.5798 2.7056 2.7056 2.8958 2.8958 2.9704 2.9704 3.0290 3.0290 3.5406 3.5406 3.8552 3.8552 3.8883 3.8883 3.9192 3.9192 3.9344 3.9344 3.9499 3.9499 4.1730 4.1730 4.7468 4.7468 4.7503 4.7503 4.9343 4.9343 4.9943 4.9943 5.0633 5.0633 5.0669 5.0669 5.6809 5.6809 5.6864 5.6864 5.6879 5.6879 6.3497 6.3497 6.3594 6.3594 6.5091 6.5091 6.5268 6.5268 6.9370 6.9370 7.2607 7.2607 7.6567 7.6567 7.8754 7.8754 8.1828 8.1828 8.1829 8.1829 8.2979 8.2979 8.3118 8.3118 8.9964 8.9964 9.0246 9.0246 9.2623 9.2623 9.2771 9.2771 9.5841 9.5841 10.4786 10.4786 12.8453 12.8453 13.3194 13.3194 14.0857 14.0857 14.2828 14.2828 15.5768 15.5768 15.7631 15.7631 15.8867 15.8867 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 0.9921 0.9921 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 7305 PWs) bands (ev): -12.5031 -12.5031 -11.8559 -11.8559 -11.3269 -11.3269 -10.4469 -10.4469 -10.3426 -10.3426 -10.2386 -10.2386 -10.0966 -10.0966 -9.9587 -9.9587 -9.5866 -9.5866 -9.5694 -9.5694 -9.4604 -9.4604 -9.3343 -9.3343 -2.9727 -2.9727 -2.3304 -2.3304 0.3238 0.3238 0.3718 0.3718 1.4471 1.4471 1.6400 1.6400 1.8520 1.8520 2.0353 2.0353 2.4615 2.4615 2.4789 2.4789 2.5755 2.5755 2.6226 2.6226 3.5166 3.5166 3.5353 3.5353 3.5657 3.5657 3.5947 3.5947 3.6451 3.6451 4.1822 4.1822 4.2624 4.2624 4.4272 4.4272 4.5058 4.5058 4.5762 4.5762 4.7611 4.7611 4.8733 4.8733 4.9302 4.9302 5.0016 5.0016 5.4696 5.4696 5.8398 5.8398 5.8695 5.8695 6.0050 6.0050 6.1100 6.1100 6.2351 6.2351 6.3296 6.3296 6.5565 6.5565 6.5568 6.5568 7.2218 7.2218 7.5712 7.5712 7.9584 7.9584 8.1182 8.1182 8.1389 8.1389 8.2579 8.2579 8.3113 8.3113 9.2008 9.2008 9.3084 9.3084 9.3464 9.3464 9.3688 9.3688 9.4159 9.4159 11.1194 11.1194 12.5017 12.5017 13.4645 13.4645 13.7697 13.7697 14.0025 14.0025 15.5700 15.5700 15.8506 15.8506 16.2957 16.2957 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 0.9999 0.9999 0.8089 0.8089 0.2065 0.2065 0.0477 0.0477 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1678 ( 7313 PWs) bands (ev): -12.4017 -12.4017 -12.1214 -12.1214 -10.9870 -10.9870 -10.5377 -10.5377 -10.4001 -10.4001 -10.2993 -10.2993 -10.0828 -10.0828 -10.0109 -10.0109 -9.5342 -9.5342 -9.5029 -9.5029 -9.4691 -9.4691 -9.3771 -9.3771 -2.8166 -2.8166 -2.4952 -2.4952 0.2829 0.2829 0.3156 0.3156 1.5102 1.5102 1.6525 1.6525 1.7802 1.7802 1.8829 1.8829 2.4818 2.4818 2.5976 2.5976 2.7649 2.7649 2.9696 2.9696 3.2992 3.2992 3.3705 3.3705 3.6349 3.6349 3.7715 3.7715 3.8585 3.8585 4.0824 4.0824 4.0917 4.0917 4.3129 4.3129 4.4020 4.4020 4.6728 4.6728 4.6809 4.6809 4.7858 4.7858 5.1063 5.1063 5.1423 5.1423 5.2450 5.2450 5.6892 5.6892 5.7146 5.7146 5.8535 5.8535 6.2128 6.2128 6.2320 6.2320 6.3501 6.3501 6.4826 6.4826 6.9008 6.9008 7.1462 7.1462 7.6800 7.6800 7.8755 7.8755 8.1157 8.1157 8.1510 8.1510 8.2678 8.2678 8.3059 8.3059 9.1833 9.1833 9.1927 9.1927 9.3136 9.3136 9.3684 9.3684 9.8728 9.8728 10.6980 10.6980 12.7834 12.7834 13.2475 13.2475 14.1672 14.1672 14.3589 14.3589 15.5471 15.5471 15.7032 15.7032 15.8924 15.8924 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 0.7435 0.7435 0.0491 0.0491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7293 PWs) bands (ev): -12.2116 -12.2116 -11.5877 -11.5877 -11.3771 -11.3771 -10.7655 -10.7655 -10.6951 -10.6951 -10.4898 -10.4898 -9.9500 -9.9500 -9.8429 -9.8429 -9.6736 -9.6736 -9.5921 -9.5921 -9.4484 -9.4484 -9.2943 -9.2943 -2.3362 -2.3362 -1.7255 -1.7255 -0.4669 -0.4669 0.0656 0.0656 1.0155 1.0155 1.2011 1.2011 1.4214 1.4214 1.5644 1.5644 2.4859 2.4859 2.5122 2.5122 2.5757 2.5757 2.5877 2.5877 3.4587 3.4587 3.5962 3.5962 3.7850 3.7850 3.9311 3.9311 4.1870 4.1870 4.2315 4.2315 4.3823 4.3823 4.5233 4.5233 4.6029 4.6029 4.8095 4.8095 4.9782 4.9782 4.9874 4.9874 5.1774 5.1774 5.2856 5.2856 5.4179 5.4179 5.4986 5.4986 5.8734 5.8734 5.8964 5.8964 5.9117 5.9117 6.1517 6.1517 6.4215 6.4215 6.5020 6.5020 6.5758 6.5758 6.8697 6.8697 7.6723 7.6723 7.9024 7.9024 8.0380 8.0380 8.0840 8.0840 8.2101 8.2101 8.2701 8.2701 9.3215 9.3215 9.3399 9.3399 9.5999 9.5999 9.6325 9.6325 10.4427 10.4427 11.6797 11.6797 12.1810 12.1810 13.1072 13.1072 14.0751 14.0751 14.2654 14.2654 15.2254 15.2254 15.5356 15.5356 15.9348 15.9348 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 0.6189 0.6189 0.2956 0.2956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1678 ( 7290 PWs) bands (ev): -12.1182 -12.1182 -11.8606 -11.8606 -11.1267 -11.1267 -10.8577 -10.8577 -10.6534 -10.6534 -10.4940 -10.4940 -9.9462 -9.9462 -9.9000 -9.9000 -9.5999 -9.5999 -9.5305 -9.5305 -9.4804 -9.4804 -9.3630 -9.3630 -2.2151 -2.2151 -1.9211 -1.9211 -0.2871 -0.2871 -0.0216 -0.0216 1.0029 1.0029 1.2405 1.2405 1.2862 1.2862 1.4794 1.4794 2.4674 2.4674 2.5777 2.5777 2.7741 2.7741 3.0883 3.0883 3.2351 3.2351 3.3882 3.3882 3.7400 3.7400 4.0428 4.0428 4.1015 4.1015 4.2034 4.2034 4.4009 4.4009 4.4977 4.4977 4.5166 4.5166 4.7292 4.7292 4.7992 4.7992 5.0577 5.0577 5.1100 5.1100 5.1740 5.1740 5.4888 5.4888 5.7826 5.7826 5.8234 5.8234 5.8923 5.8923 5.9720 5.9720 6.1913 6.1913 6.2781 6.2781 6.4548 6.4548 6.7579 6.7579 6.8674 6.8674 7.7293 7.7293 7.8457 7.8457 7.9897 7.9897 8.0528 8.0528 8.2316 8.2316 8.2825 8.2825 9.2511 9.2511 9.2667 9.2667 9.6302 9.6302 9.6423 9.6423 10.7153 10.7153 11.2814 11.2814 12.5293 12.5293 12.9422 12.9422 14.3921 14.3921 14.5580 14.5580 15.2886 15.2886 15.5539 15.5539 15.8047 15.8047 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 0.9965 0.9965 0.9891 0.9891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 7248 PWs) bands (ev): -11.7793 -11.7793 -11.7793 -11.7793 -11.1788 -11.1788 -11.1788 -11.1788 -10.6874 -10.6874 -10.6874 -10.6874 -9.8027 -9.8027 -9.8027 -9.8027 -9.6991 -9.6991 -9.6991 -9.6991 -9.3675 -9.3675 -9.3675 -9.3675 -1.4403 -1.4403 -1.4403 -1.4403 -0.8616 -0.8616 -0.8616 -0.8616 1.0888 1.0888 1.0888 1.0888 1.3184 1.3184 1.3184 1.3184 2.4608 2.4608 2.4608 2.4608 2.5725 2.5725 2.5725 2.5725 3.5118 3.5118 3.5118 3.5118 4.0658 4.0658 4.0658 4.0658 4.1757 4.1757 4.1757 4.1757 4.5258 4.5258 4.5258 4.5258 4.6914 4.6914 4.6914 4.6914 5.0121 5.0121 5.0121 5.0121 5.3848 5.3848 5.3848 5.3848 5.6115 5.6115 5.6115 5.6115 5.6901 5.6901 5.6901 5.6901 6.2215 6.2215 6.2215 6.2215 6.3477 6.3477 6.3477 6.3477 6.6131 6.6131 6.6131 6.6131 7.7967 7.7967 7.7967 7.7967 8.0295 8.0295 8.0295 8.0295 8.2191 8.2191 8.2191 8.2191 9.3173 9.3173 9.3173 9.3173 9.7698 9.7698 9.7698 9.7698 11.4825 11.4825 11.4825 11.4825 12.4387 12.4387 12.4387 12.4387 14.3533 14.3533 14.3533 14.3533 15.2854 15.2854 15.2854 15.2855 15.7066 15.7066 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 0.6883 0.6883 0.6883 0.6883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1678 ( 7292 PWs) bands (ev): -11.7386 -11.7386 -11.7363 -11.7363 -11.3019 -11.3019 -11.2961 -11.2961 -10.6016 -10.6016 -10.5737 -10.5737 -9.8514 -9.8514 -9.8329 -9.8329 -9.6083 -9.6083 -9.6070 -9.6070 -9.4443 -9.4443 -9.4394 -9.4394 -1.5225 -1.5225 -1.5223 -1.5223 -0.7321 -0.7321 -0.7226 -0.7226 0.9322 0.9322 1.0610 1.0610 1.1835 1.1835 1.3464 1.3464 2.4955 2.4955 2.5706 2.5706 2.8805 2.8805 2.8857 2.8857 3.2937 3.2937 3.3291 3.3291 3.8223 3.8223 3.8371 3.8371 4.2050 4.2050 4.2362 4.2362 4.5824 4.5824 4.5938 4.5938 4.7007 4.7007 4.7072 4.7072 5.0198 5.0198 5.0350 5.0350 5.2463 5.2463 5.2490 5.2490 5.6542 5.6542 5.6564 5.6564 5.7851 5.7851 5.7899 5.7899 6.2046 6.2046 6.2117 6.2117 6.3426 6.3426 6.3509 6.3509 6.6690 6.6690 6.6710 6.6710 7.7759 7.7759 7.8018 7.8018 7.9250 7.9250 7.9966 7.9966 8.2244 8.2244 8.2622 8.2622 9.2705 9.2705 9.2713 9.2713 9.7880 9.7880 9.7898 9.7898 11.5465 11.5465 11.5521 11.5521 12.3936 12.3936 12.4035 12.4035 14.6163 14.6163 14.6497 14.6497 15.0080 15.0080 15.4517 15.4517 15.5785 15.5785 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 0.9857 0.9857 0.9848 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 7299 PWs) bands (ev): -12.4048 -12.4048 -11.7648 -11.7648 -11.3051 -11.3051 -10.5426 -10.5426 -10.3062 -10.3062 -10.2604 -10.2604 -10.2384 -10.2384 -10.0368 -10.0368 -9.6187 -9.6187 -9.5724 -9.5724 -9.4746 -9.4746 -9.3047 -9.3047 -2.7782 -2.7782 -2.1230 -2.1230 -0.0352 -0.0352 0.2799 0.2799 1.0969 1.0969 1.4293 1.4293 2.1135 2.1135 2.2530 2.2530 2.2817 2.2817 2.3750 2.3750 2.5608 2.5608 2.8239 2.8239 3.1919 3.1919 3.4682 3.4682 3.4977 3.4977 3.6775 3.6775 3.9733 3.9733 3.9931 3.9931 4.4314 4.4314 4.5669 4.5669 4.6626 4.6626 4.6981 4.6981 4.9380 4.9380 4.9680 4.9680 4.9793 4.9793 5.0409 5.0409 5.4464 5.4464 5.7594 5.7594 5.8641 5.8641 5.8936 5.8936 6.0563 6.0563 6.1703 6.1703 6.4040 6.4040 6.5210 6.5210 6.5720 6.5720 7.0788 7.0788 7.5983 7.5983 7.9392 7.9392 8.0712 8.0712 8.1150 8.1150 8.2493 8.2493 8.3321 8.3321 9.0585 9.0585 9.3186 9.3186 9.3958 9.3958 9.5372 9.5372 9.8634 9.8634 11.2644 11.2644 12.4095 12.4095 13.2563 13.2563 13.8809 13.8809 14.1768 14.1768 15.2729 15.2729 15.5772 15.5772 16.3922 16.3922 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 0.6670 0.6670 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1678 ( 7306 PWs) bands (ev): -12.3059 -12.3059 -12.0300 -12.0300 -10.9890 -10.9890 -10.5820 -10.5820 -10.4172 -10.4172 -10.2984 -10.2984 -10.2165 -10.2165 -10.0720 -10.0720 -9.6080 -9.6080 -9.4955 -9.4955 -9.4639 -9.4639 -9.3544 -9.3544 -2.6424 -2.6424 -2.2815 -2.2815 0.0022 0.0022 0.1958 0.1958 1.0616 1.0616 1.4714 1.4714 1.8810 1.8810 2.2403 2.2403 2.5212 2.5212 2.6133 2.6133 2.7900 2.7900 2.8291 2.8291 2.9724 2.9724 3.4796 3.4796 3.5049 3.5049 3.8417 3.8417 3.9605 3.9605 4.0281 4.0281 4.2822 4.2822 4.3517 4.3517 4.5609 4.5609 4.8062 4.8062 4.8205 4.8205 4.8229 4.8229 5.0196 5.0196 5.2507 5.2507 5.3294 5.3294 5.6918 5.6918 5.7564 5.7564 5.9750 5.9750 6.1073 6.1073 6.1672 6.1672 6.3234 6.3234 6.4369 6.4369 6.8631 6.8631 7.0338 7.0338 7.6961 7.6961 7.8653 7.8653 8.0511 8.0511 8.1332 8.1332 8.2661 8.2661 8.3226 8.3226 9.0778 9.0778 9.1871 9.1871 9.3225 9.3225 9.6171 9.6171 10.1792 10.1792 10.8930 10.8930 12.6684 12.6684 13.1026 13.1026 14.2436 14.2436 14.5038 14.5038 15.3079 15.3079 15.5117 15.5117 16.0003 16.0003 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 0.6003 0.6003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 7282 PWs) bands (ev): -12.1248 -12.1248 -11.5038 -11.5038 -11.3647 -11.3647 -10.7176 -10.7176 -10.6600 -10.6600 -10.4729 -10.4729 -10.0736 -10.0736 -9.9552 -9.9552 -9.7118 -9.7118 -9.6367 -9.6367 -9.4855 -9.4855 -9.3369 -9.3369 -2.2564 -2.2564 -1.5750 -1.5750 -0.7619 -0.7619 -0.1510 -0.1510 0.9618 0.9618 1.3146 1.3146 1.7567 1.7567 1.8697 1.8697 2.1857 2.1857 2.5120 2.5120 2.6514 2.6514 2.7027 2.7027 3.2132 3.2132 3.5851 3.5851 3.6624 3.6624 3.8125 3.8125 4.1877 4.1877 4.3478 4.3478 4.4251 4.4251 4.6320 4.6320 4.6494 4.6494 4.9096 4.9096 5.0112 5.0112 5.0337 5.0337 5.2350 5.2350 5.2833 5.2833 5.4317 5.4317 5.5189 5.5189 5.8401 5.8401 5.9798 5.9798 6.0023 6.0023 6.1914 6.1914 6.3739 6.3739 6.5215 6.5215 6.5396 6.5396 6.7495 6.7495 7.6664 7.6664 7.8664 7.8664 7.9823 7.9823 8.0564 8.0564 8.2445 8.2445 8.3179 8.3179 9.2234 9.2234 9.3210 9.3210 9.3905 9.3905 9.6703 9.6703 10.7265 10.7265 11.6407 11.6407 12.1261 12.1261 12.7358 12.7358 14.2168 14.2168 14.4069 14.4069 15.0121 15.0121 15.5005 15.5005 16.2121 16.2121 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 0.9995 0.9995 0.6267 0.6267 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1678 ( 7292 PWs) bands (ev): -12.0356 -12.0356 -11.7806 -11.7806 -11.1246 -11.1246 -10.8021 -10.8021 -10.6171 -10.6171 -10.4669 -10.4669 -10.0804 -10.0804 -9.9862 -9.9862 -9.6795 -9.6795 -9.5634 -9.5634 -9.5022 -9.5022 -9.4059 -9.4059 -2.1797 -2.1797 -1.7527 -1.7527 -0.6327 -0.6327 -0.1532 -0.1532 0.8461 0.8461 1.4060 1.4060 1.6998 1.6998 1.7978 1.7978 2.2423 2.2423 2.5035 2.5035 2.7955 2.7955 2.9844 2.9844 3.2831 3.2831 3.3736 3.3736 3.6215 3.6215 3.9110 3.9110 4.0283 4.0283 4.3534 4.3534 4.3759 4.3759 4.5212 4.5212 4.6592 4.6592 4.7843 4.7843 4.9132 4.9132 5.0614 5.0614 5.1543 5.1543 5.2779 5.2779 5.5652 5.5652 5.7014 5.7014 5.8846 5.8846 5.8965 5.8965 6.0254 6.0254 6.2316 6.2316 6.2841 6.2841 6.3849 6.3849 6.7159 6.7159 6.7517 6.7517 7.7302 7.7302 7.8288 7.8288 7.9639 7.9639 8.0508 8.0508 8.2696 8.2696 8.3190 8.3190 9.2304 9.2304 9.2439 9.2439 9.3376 9.3376 9.7082 9.7082 10.9010 10.9010 11.3821 11.3821 12.3302 12.3302 12.6661 12.6661 14.5092 14.5092 14.6617 14.6617 15.0832 15.0832 15.3572 15.3572 16.0508 16.0508 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 0.9992 0.9992 0.9979 0.9979 0.3314 0.3314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 7268 PWs) bands (ev): -11.7199 -11.7199 -11.7199 -11.7199 -11.1105 -11.1105 -11.1105 -11.1105 -10.6562 -10.6562 -10.6562 -10.6562 -9.8719 -9.8719 -9.8719 -9.8719 -9.7858 -9.7858 -9.7858 -9.7858 -9.4296 -9.4296 -9.4296 -9.4296 -1.5418 -1.5418 -1.5418 -1.5418 -0.8546 -0.8546 -0.8546 -0.8546 1.2410 1.2410 1.2410 1.2410 1.4538 1.4538 1.4538 1.4538 2.3820 2.3820 2.3820 2.3820 2.6188 2.6188 2.6188 2.6188 3.4211 3.4211 3.4211 3.4211 4.0460 4.0460 4.0460 4.0460 4.1708 4.1708 4.1708 4.1708 4.5672 4.5672 4.5672 4.5672 4.7834 4.7834 4.7834 4.7834 5.1091 5.1091 5.1091 5.1091 5.3344 5.3344 5.3344 5.3344 5.6190 5.6190 5.6190 5.6190 5.7515 5.7515 5.7515 5.7515 6.2619 6.2619 6.2619 6.2619 6.3443 6.3443 6.3443 6.3443 6.5351 6.5351 6.5351 6.5351 7.7612 7.7612 7.7612 7.7612 7.9847 7.9847 7.9847 7.9847 8.2731 8.2731 8.2731 8.2731 9.3510 9.3510 9.3510 9.3510 9.5330 9.5330 9.5330 9.5330 11.5488 11.5488 11.5488 11.5488 12.1562 12.1562 12.1562 12.1562 14.4450 14.4450 14.4450 14.4450 15.4104 15.4104 15.4104 15.4104 15.9015 15.9015 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 0.1559 0.1559 0.1559 0.1559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.1678 ( 7290 PWs) bands (ev): -11.6851 -11.6851 -11.6832 -11.6832 -11.2222 -11.2222 -11.2161 -11.2161 -10.5806 -10.5806 -10.5536 -10.5536 -9.9286 -9.9286 -9.9112 -9.9112 -9.6838 -9.6838 -9.6825 -9.6825 -9.5018 -9.5018 -9.4998 -9.4998 -1.6140 -1.6140 -1.6077 -1.6077 -0.7564 -0.7564 -0.7529 -0.7529 1.1464 1.1464 1.1487 1.1487 1.4792 1.4792 1.5155 1.5155 2.2283 2.2283 2.2939 2.2939 2.9550 2.9550 2.9579 2.9579 3.4008 3.4008 3.4422 3.4422 3.7323 3.7323 3.7383 3.7383 4.2638 4.2638 4.3071 4.3071 4.5324 4.5324 4.5373 4.5373 4.7734 4.7734 4.7756 4.7756 5.1518 5.1518 5.1609 5.1609 5.2387 5.2387 5.2451 5.2451 5.6184 5.6184 5.6199 5.6199 5.7973 5.7973 5.8076 5.8076 6.2456 6.2456 6.2531 6.2531 6.3710 6.3710 6.3769 6.3769 6.5343 6.5343 6.5410 6.5410 7.7605 7.7605 7.7898 7.7898 7.9374 7.9374 7.9954 7.9954 8.2754 8.2754 8.3027 8.3027 9.2923 9.2923 9.2934 9.2934 9.5580 9.5580 9.5612 9.5612 11.5950 11.5950 11.5977 11.5977 12.1214 12.1214 12.1355 12.1355 14.6649 14.6649 14.6710 14.6710 15.2333 15.2333 15.4490 15.4490 15.9350 15.9351 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 0.9329 0.9329 0.9276 0.9276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7292 PWs) bands (ev): -11.8870 -11.8870 -11.3909 -11.3909 -11.2674 -11.2674 -10.6710 -10.6710 -10.6424 -10.6424 -10.3840 -10.3840 -10.3175 -10.3175 -10.1044 -10.1044 -9.8418 -9.8418 -9.7870 -9.7870 -9.5282 -9.5282 -9.4477 -9.4477 -2.0321 -2.0321 -1.2693 -1.2693 -1.2287 -1.2287 -0.5283 -0.5283 1.0318 1.0318 1.7540 1.7540 1.8724 1.8724 1.9301 1.9301 2.0739 2.0739 2.2935 2.2935 2.8743 2.8743 2.9571 2.9571 3.0113 3.0113 3.2891 3.2891 3.6353 3.6353 3.8218 3.8218 4.2028 4.2028 4.4241 4.4241 4.6369 4.6369 4.7450 4.7450 4.8236 4.8236 4.8438 4.8438 4.9159 4.9159 5.0566 5.0566 5.3173 5.3173 5.4463 5.4463 5.5165 5.5165 5.5811 5.5811 5.8534 5.8534 6.1081 6.1081 6.1679 6.1679 6.2617 6.2617 6.2705 6.2705 6.3917 6.3917 6.5025 6.5025 6.6194 6.6194 7.6611 7.6611 7.7690 7.7690 7.8946 7.8946 7.9955 7.9955 8.3094 8.3094 8.3681 8.3681 8.9471 8.9471 9.3639 9.3639 9.4313 9.4313 9.4386 9.4386 11.1990 11.1990 11.5853 11.5853 11.9331 11.9331 12.0984 12.0984 14.4791 14.4791 14.6482 14.6482 15.0857 15.0857 15.7589 15.7589 16.2169 16.2169 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 0.0671 0.0671 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1678 ( 7280 PWs) bands (ev): -11.8142 -11.8142 -11.5850 -11.5850 -11.1348 -11.1348 -10.7700 -10.7700 -10.5628 -10.5628 -10.3775 -10.3775 -10.2897 -10.2897 -10.1442 -10.1442 -9.8464 -9.8464 -9.7121 -9.7121 -9.5169 -9.5169 -9.5135 -9.5135 -2.0340 -2.0340 -1.5407 -1.5407 -0.9879 -0.9879 -0.4619 -0.4619 1.0061 1.0061 1.6329 1.6329 1.7204 1.7204 1.8973 1.8973 2.3466 2.3466 2.6138 2.6138 2.7884 2.7884 2.8379 2.8379 3.1197 3.1197 3.3016 3.3016 3.6905 3.6905 3.8641 3.8641 3.9956 3.9956 4.4503 4.4503 4.4635 4.4635 4.6340 4.6340 4.6996 4.6996 4.7103 4.7103 5.0669 5.0669 5.1799 5.1799 5.2883 5.2883 5.3407 5.3407 5.7125 5.7125 5.7979 5.7979 5.8178 5.8178 6.0626 6.0626 6.1435 6.1435 6.1590 6.1590 6.2518 6.2518 6.3824 6.3824 6.5035 6.5035 6.6013 6.6013 7.7252 7.7252 7.7852 7.7852 7.9285 7.9285 8.0134 8.0134 8.3285 8.3285 8.3650 8.3650 8.9488 8.9488 9.2505 9.2505 9.3955 9.3955 9.4885 9.4885 11.2720 11.2720 11.5207 11.5207 11.9705 11.9705 12.0820 12.0820 14.6907 14.6907 14.8823 14.8823 15.2173 15.2173 15.4767 15.4767 16.2493 16.2493 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 0.9967 0.9967 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 7292 PWs) bands (ev): -11.5850 -11.5850 -11.5850 -11.5850 -10.9383 -10.9383 -10.9383 -10.9383 -10.5582 -10.5582 -10.5582 -10.5582 -10.0919 -10.0919 -10.0919 -10.0919 -9.9948 -9.9948 -9.9948 -9.9948 -9.5216 -9.5216 -9.5216 -9.5216 -1.6942 -1.6942 -1.6942 -1.6942 -0.8867 -0.8867 -0.8867 -0.8867 1.4711 1.4711 1.4711 1.4711 1.7700 1.7700 1.7700 1.7700 2.4550 2.4550 2.4550 2.4550 2.6012 2.6012 2.6012 2.6012 3.2173 3.2173 3.2173 3.2173 4.0224 4.0224 4.0224 4.0224 4.1491 4.1491 4.1491 4.1491 4.8207 4.8207 4.8207 4.8207 4.8349 4.8349 4.8349 4.8349 5.1093 5.1093 5.1093 5.1093 5.1303 5.1303 5.1303 5.1303 5.8140 5.8140 5.8140 5.8140 5.9136 5.9136 5.9136 5.9136 6.2254 6.2254 6.2254 6.2254 6.3157 6.3157 6.3157 6.3157 6.5181 6.5181 6.5181 6.5181 7.6823 7.6823 7.6823 7.6823 7.9187 7.9187 7.9187 7.9187 8.3585 8.3585 8.3585 8.3585 9.0894 9.0894 9.0894 9.0894 9.4194 9.4194 9.4194 9.4194 11.6054 11.6054 11.6054 11.6054 11.6927 11.6927 11.6927 11.6927 14.6953 14.6953 14.6953 14.6953 15.6378 15.6378 15.6378 15.6378 16.2077 16.2077 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 0.0012 0.0012 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.1678 ( 7282 PWs) bands (ev): -11.5645 -11.5645 -11.5636 -11.5636 -11.0152 -11.0152 -11.0093 -11.0093 -10.5097 -10.5097 -10.4851 -10.4851 -10.1240 -10.1240 -10.1096 -10.1096 -9.9630 -9.9630 -9.9587 -9.9587 -9.5366 -9.5366 -9.5364 -9.5364 -1.7813 -1.7813 -1.7733 -1.7733 -0.7840 -0.7840 -0.7752 -0.7752 1.3634 1.3634 1.4366 1.4366 1.7810 1.7810 1.8391 1.8391 2.2778 2.2778 2.3292 2.3292 2.8968 2.8968 2.8972 2.8972 3.2551 3.2551 3.2684 3.2684 3.8584 3.8584 3.8767 3.8767 4.1578 4.1578 4.1838 4.1838 4.5866 4.5866 4.5908 4.5908 4.8187 4.8187 4.8249 4.8249 5.0318 5.0318 5.0524 5.0524 5.3993 5.3993 5.4088 5.4088 5.7518 5.7518 5.7540 5.7540 5.9852 5.9852 5.9880 5.9880 6.2297 6.2297 6.2375 6.2375 6.3215 6.3215 6.3248 6.3248 6.4070 6.4070 6.4078 6.4078 7.7260 7.7260 7.7501 7.7501 7.9400 7.9400 7.9740 7.9740 8.3564 8.3564 8.3710 8.3710 9.0569 9.0569 9.0635 9.0635 9.3938 9.3938 9.3962 9.3962 11.6192 11.6192 11.6270 11.6270 11.6750 11.6750 11.6891 11.6891 14.8961 14.8961 14.9009 14.9009 15.5474 15.5474 15.7238 15.7238 16.2088 16.2088 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 0.0079 0.0079 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 7268 PWs) bands (ev): -11.5066 -11.5066 -11.5066 -11.5066 -10.8148 -10.8148 -10.8148 -10.8148 -10.3791 -10.3791 -10.3791 -10.3791 -10.3550 -10.3550 -10.3550 -10.3550 -10.1365 -10.1365 -10.1365 -10.1365 -9.5545 -9.5545 -9.5545 -9.5545 -1.7532 -1.7532 -1.7532 -1.7532 -0.9202 -0.9202 -0.9202 -0.9202 1.6710 1.6710 1.6710 1.6710 1.8145 1.8145 1.8145 1.8145 2.2951 2.2951 2.2951 2.2951 2.9491 2.9491 2.9491 2.9491 3.2409 3.2409 3.2409 3.2409 3.7234 3.7234 3.7234 3.7234 4.1043 4.1043 4.1043 4.1043 4.8436 4.8436 4.8436 4.8436 4.9866 4.9866 4.9866 4.9866 4.9976 4.9976 4.9976 4.9976 5.2491 5.2491 5.2491 5.2491 5.8177 5.8177 5.8177 5.8177 5.9898 5.9898 5.9898 5.9898 6.2455 6.2455 6.2455 6.2455 6.2834 6.2834 6.2834 6.2834 6.5470 6.5470 6.5470 6.5470 7.6239 7.6239 7.6239 7.6239 7.9033 7.9033 7.9033 7.9033 8.3904 8.3904 8.3904 8.3904 8.8732 8.8732 8.8732 8.8732 9.4551 9.4551 9.4551 9.4551 11.4855 11.4855 11.4855 11.4855 11.6149 11.6149 11.6149 11.6149 14.8539 14.8539 14.8539 14.8539 15.8125 15.8125 15.8125 15.8125 16.3268 16.3268 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1678 ( 7272 PWs) bands (ev): -11.4949 -11.4949 -11.4949 -11.4949 -10.8566 -10.8566 -10.8566 -10.8566 -10.3531 -10.3531 -10.3531 -10.3531 -10.3188 -10.3188 -10.3188 -10.3188 -10.1786 -10.1786 -10.1786 -10.1786 -9.5412 -9.5412 -9.5412 -9.5412 -1.8540 -1.8540 -1.8540 -1.8540 -0.7878 -0.7878 -0.7878 -0.7878 1.5083 1.5083 1.5083 1.5083 1.7996 1.7996 1.7996 1.7996 2.6308 2.6308 2.6308 2.6308 2.9030 2.9030 2.9030 2.9030 3.2468 3.2468 3.2468 3.2468 3.6406 3.6406 3.6406 3.6406 4.1643 4.1643 4.1643 4.1643 4.5218 4.5218 4.5218 4.5218 4.9002 4.9002 4.9002 4.9002 4.9353 4.9353 4.9353 4.9353 5.6566 5.6566 5.6566 5.6566 5.8228 5.8228 5.8228 5.8228 6.0002 6.0002 6.0002 6.0002 6.2026 6.2026 6.2026 6.2026 6.3218 6.3218 6.3218 6.3218 6.3837 6.3837 6.3837 6.3837 7.7104 7.7104 7.7104 7.7104 7.9556 7.9556 7.9556 7.9556 8.3891 8.3891 8.3891 8.3891 8.8280 8.8280 8.8280 8.8280 9.4196 9.4196 9.4196 9.4196 11.4475 11.4475 11.4475 11.4475 11.6610 11.6610 11.6610 11.6610 15.0596 15.0596 15.0596 15.0596 15.8933 15.8933 15.8933 15.8933 16.3161 16.3161 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 0.0012 0.0012 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.3281 ev ! total energy = -669.38151501 Ry Harris-Foulkes estimate = -669.38151500 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.19942394 Ry hartree contribution = 173.22115767 Ry xc contribution = -223.13629804 Ry ewald contribution = -458.26592946 Ry smearing contrib. (-TS) = -0.00102125 Ry convergence has been achieved in 20 iterations Writing output data file NixSbO3x2.save init_run : 4.10s CPU 4.26s WALL ( 1 calls) electrons : 233.57s CPU 238.44s WALL ( 1 calls) Called by init_run: wfcinit : 3.15s CPU 3.22s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 205.44s CPU 207.72s WALL ( 20 calls) sum_band : 25.02s CPU 26.33s WALL ( 20 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 21 calls) v_h : 0.00s CPU 0.01s WALL ( 21 calls) v_xc : 0.11s CPU 0.12s WALL ( 21 calls) newd : 2.89s CPU 4.20s WALL ( 21 calls) mix_rho : 0.12s CPU 0.12s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.57s WALL ( 820 calls) cegterg : 195.84s CPU 197.95s WALL ( 400 calls) Called by sum_band: sum_band:bec : 3.56s CPU 3.57s WALL ( 400 calls) addusdens : 1.62s CPU 2.68s WALL ( 20 calls) Called by *egterg: h_psi : 105.64s CPU 106.83s WALL ( 1646 calls) s_psi : 13.62s CPU 13.62s WALL ( 1646 calls) g_psi : 0.28s CPU 0.26s WALL ( 1226 calls) cdiaghg : 52.62s CPU 53.43s WALL ( 1626 calls) cegterg:over : 10.06s CPU 10.02s WALL ( 1226 calls) cegterg:upda : 7.38s CPU 7.43s WALL ( 1226 calls) cegterg:last : 3.34s CPU 3.29s WALL ( 420 calls) cdiaghg:chol : 3.37s CPU 3.43s WALL ( 1626 calls) cdiaghg:inve : 2.52s CPU 2.64s WALL ( 1626 calls) cdiaghg:para : 4.49s CPU 4.64s WALL ( 3252 calls) Called by h_psi: h_psi:vloc : 77.63s CPU 78.77s WALL ( 1646 calls) h_psi:vnl : 27.61s CPU 27.64s WALL ( 1646 calls) add_vuspsi : 14.33s CPU 14.20s WALL ( 1646 calls) General routines calbec : 17.87s CPU 18.08s WALL ( 2046 calls) fft : 0.37s CPU 0.38s WALL ( 635 calls) ffts : 0.03s CPU 0.04s WALL ( 164 calls) fftw : 85.05s CPU 86.50s WALL ( 727496 calls) interpolate : 0.13s CPU 0.11s WALL ( 164 calls) Parallel routines fft_scatter : 32.25s CPU 32.50s WALL ( 728295 calls) PWSCF : 4m 2.83s CPU 4m 9.62s WALL This run was terminated on: 20:59: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=