Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:14: 0 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 54 31 9 3638 1593 249 Max 56 32 10 3643 1622 258 Sum 1977 1137 333 131107 57955 9037 bravais-lattice index = 14 lattice parameter (alat) = 8.7494 a.u. unit-cell volume = 1332.3494 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 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)= 8.749431 celldm(2)= 1.000000 celldm(3)= 1.989201 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 1.989201 ) 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 0.502714 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( 0.9946004 ) 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 ) ( 0.9946004 ) 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 ) ( 0.9946004 ) 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 ) ( 0.9946004 ) 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 ) ( 0.9946004 ) 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 ) ( 0.9946004 ) 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 ) ( 0.9946004 ) 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 ) ( 0.9946004 ) 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 0.1675715), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1675715), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1675715), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1675715), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1675715), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1675715), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1675715), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1675715), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1675715), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1675715), 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: 131107 G-vectors FFT dimensions: ( 54, 54, 100) Smooth grid: 57955 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 424, 130) NL pseudopotentials 1.20 Mb ( 212, 372) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3643) G-vector shells 0.01 Mb ( 1775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.36 Mb ( 424, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.48 Mb ( 372, 2, 130) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 107.99658, renormalised to 108.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.2 secs total energy = -588.00478711 Ry Harris-Foulkes estimate = -591.77478599 Ry estimated scf accuracy < 5.20483335 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 3.5 total cpu time spent up to now is 29.4 secs total energy = -589.00022809 Ry Harris-Foulkes estimate = -592.55598134 Ry estimated scf accuracy < 7.70192068 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 2.2 total cpu time spent up to now is 37.3 secs total energy = -588.67146083 Ry Harris-Foulkes estimate = -591.74816191 Ry estimated scf accuracy < 22.29989734 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 2.0 negative rho (up, down): 9.115E-03 0.000E+00 total cpu time spent up to now is 45.7 secs total energy = -590.14213947 Ry Harris-Foulkes estimate = -590.38398087 Ry estimated scf accuracy < 0.43543962 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 4.0 negative rho (up, down): 3.650E-02 0.000E+00 total cpu time spent up to now is 62.4 secs total energy = -590.84331506 Ry Harris-Foulkes estimate = -591.11509259 Ry estimated scf accuracy < 1.02205923 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 1.0 negative rho (up, down): 6.878E-02 0.000E+00 total cpu time spent up to now is 69.6 secs total energy = -590.81981427 Ry Harris-Foulkes estimate = -590.87008601 Ry estimated scf accuracy < 0.46729520 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 3.0 negative rho (up, down): 2.208E-02 0.000E+00 total cpu time spent up to now is 78.2 secs total energy = -590.81345993 Ry Harris-Foulkes estimate = -590.85519725 Ry estimated scf accuracy < 0.22819195 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 3.0 negative rho (up, down): 2.887E-03 0.000E+00 total cpu time spent up to now is 87.3 secs total energy = -590.78511863 Ry Harris-Foulkes estimate = -590.83736096 Ry estimated scf accuracy < 0.12245220 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 2.6 negative rho (up, down): 3.275E-03 0.000E+00 total cpu time spent up to now is 97.1 secs total energy = -590.81205959 Ry Harris-Foulkes estimate = -590.81287847 Ry estimated scf accuracy < 0.02575866 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 2.4 negative rho (up, down): 2.291E-04 0.000E+00 total cpu time spent up to now is 105.1 secs total energy = -590.80119596 Ry Harris-Foulkes estimate = -590.81293506 Ry estimated scf accuracy < 0.01957811 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 4.4 total cpu time spent up to now is 117.3 secs total energy = -590.80407599 Ry Harris-Foulkes estimate = -590.80681698 Ry estimated scf accuracy < 0.00591596 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 4.4 total cpu time spent up to now is 132.5 secs total energy = -590.80797360 Ry Harris-Foulkes estimate = -590.80728352 Ry estimated scf accuracy < 0.01006382 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 2.0 total cpu time spent up to now is 141.1 secs total energy = -590.80319769 Ry Harris-Foulkes estimate = -590.80900000 Ry estimated scf accuracy < 0.01528060 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 2.0 total cpu time spent up to now is 148.9 secs total energy = -590.80357010 Ry Harris-Foulkes estimate = -590.80422152 Ry estimated scf accuracy < 0.00344579 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-06, avg # of iterations = 3.0 total cpu time spent up to now is 159.9 secs total energy = -590.80429338 Ry Harris-Foulkes estimate = -590.80451118 Ry estimated scf accuracy < 0.00020328 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 3.1 total cpu time spent up to now is 171.0 secs total energy = -590.80440150 Ry Harris-Foulkes estimate = -590.80441578 Ry estimated scf accuracy < 0.00004379 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 181.0 secs total energy = -590.80440877 Ry Harris-Foulkes estimate = -590.80441092 Ry estimated scf accuracy < 0.00000863 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-09, avg # of iterations = 3.4 total cpu time spent up to now is 191.5 secs total energy = -590.80441057 Ry Harris-Foulkes estimate = -590.80441065 Ry estimated scf accuracy < 0.00000081 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-10, avg # of iterations = 4.0 total cpu time spent up to now is 202.8 secs total energy = -590.80441095 Ry Harris-Foulkes estimate = -590.80441097 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 3.8 total cpu time spent up to now is 217.9 secs total energy = -590.80441097 Ry Harris-Foulkes estimate = -590.80441098 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 1.6 total cpu time spent up to now is 225.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7313 PWs) bands (ev): -12.6375 -12.6375 -11.9240 -11.9240 -11.4906 -11.4906 -10.3694 -10.3694 -10.1994 -10.1994 -10.1520 -10.1520 -9.9701 -9.9701 -9.9350 -9.9350 -9.5917 -9.5917 -9.5086 -9.5086 -9.4551 -9.4551 -9.4417 -9.4417 -3.2075 -3.2075 -2.4341 -2.4341 0.4710 0.4710 0.5447 0.5447 2.0312 2.0312 2.1844 2.1844 2.2410 2.2410 2.2508 2.2508 2.3295 2.3295 2.3758 2.3758 2.5722 2.5722 2.9849 2.9849 3.0360 3.0360 3.1535 3.1535 3.4753 3.4753 3.7561 3.7561 3.9833 3.9833 4.1510 4.1510 4.2032 4.2032 4.3238 4.3238 4.4096 4.4096 4.4913 4.4913 4.8481 4.8481 4.8773 4.8773 5.0655 5.0655 5.0763 5.0763 5.5640 5.5640 5.9288 5.9288 5.9315 5.9315 6.1779 6.1779 6.1835 6.1835 6.2272 6.2272 6.6065 6.6065 6.6274 6.6274 6.6485 6.6485 7.3826 7.3826 8.9152 8.9152 9.0534 9.0534 9.5286 9.5286 9.7399 9.7399 9.7418 9.7418 9.8618 9.8618 9.9458 9.9458 10.6107 10.6107 10.9908 10.9908 11.0062 11.0062 11.0153 11.0153 11.1176 11.1176 13.0322 13.0322 13.7565 13.7565 13.8446 13.8446 14.0872 14.0872 16.0954 16.0955 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 0.9942 0.9942 0.2647 0.2647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 7282 PWs) bands (ev): -12.5313 -12.5313 -12.2327 -12.2327 -11.0966 -11.0966 -10.5999 -10.5999 -10.1793 -10.1793 -10.1526 -10.1526 -9.9804 -9.9804 -9.9593 -9.9593 -9.5510 -9.5510 -9.5154 -9.5154 -9.4446 -9.4446 -9.4380 -9.4380 -3.0206 -3.0206 -2.6340 -2.6340 0.4418 0.4418 0.4632 0.4632 1.9121 1.9121 1.9267 1.9267 2.3242 2.3242 2.3257 2.3257 2.6189 2.6189 2.6539 2.6539 2.7371 2.7371 2.9439 2.9439 3.0177 3.0177 3.0778 3.0778 3.5838 3.5838 3.8995 3.8995 3.9939 3.9939 4.0358 4.0358 4.0484 4.0484 4.0904 4.0904 4.2998 4.2998 4.8822 4.8822 4.8851 4.8851 4.9976 4.9976 5.0468 5.0468 5.1560 5.1560 5.1572 5.1572 5.7280 5.7280 5.7905 5.7905 5.7910 5.7910 6.3367 6.3367 6.3451 6.3451 6.5621 6.5621 6.5784 6.5784 6.9697 6.9697 7.2788 7.2788 9.0850 9.0850 9.3757 9.3757 9.6280 9.6280 9.7499 9.7499 9.7528 9.7528 9.8817 9.8817 9.9236 9.9236 10.4030 10.4030 10.8819 10.8819 10.8922 10.8922 10.9888 10.9888 11.0108 11.0108 13.1846 13.1846 13.5520 13.5520 14.3096 14.3096 14.5064 14.5064 15.7814 15.7814 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 0.9756 0.9756 0.6475 0.6475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7271 PWs) bands (ev): -12.5373 -12.5373 -11.8300 -11.8300 -11.4623 -11.4623 -10.4343 -10.4343 -10.4089 -10.4089 -10.1940 -10.1940 -10.0979 -10.0979 -9.9073 -9.9073 -9.6124 -9.6124 -9.5311 -9.5311 -9.4581 -9.4581 -9.3067 -9.3067 -2.9747 -2.9747 -2.2211 -2.2211 0.2494 0.2494 0.5246 0.5246 1.4850 1.4850 1.6579 1.6579 1.8733 1.8733 2.0833 2.0833 2.4243 2.4243 2.5239 2.5239 2.6242 2.6242 2.6723 2.6723 3.5857 3.5857 3.6088 3.6088 3.6651 3.6651 3.7017 3.7017 3.7170 3.7170 4.3025 4.3025 4.3953 4.3953 4.5489 4.5489 4.5639 4.5639 4.7467 4.7467 4.8582 4.8582 5.0105 5.0105 5.0219 5.0219 5.1289 5.1289 5.5014 5.5014 5.9530 5.9530 5.9651 5.9651 5.9721 5.9721 6.1230 6.1230 6.2834 6.2834 6.3258 6.3258 6.5883 6.5883 6.6203 6.6203 7.2421 7.2421 8.9757 8.9757 9.4985 9.4985 9.5922 9.5922 9.6582 9.6582 9.6979 9.6979 9.8271 9.8271 9.9407 9.9407 10.8315 10.8315 10.8916 10.8916 10.9815 10.9815 11.0976 11.0976 11.4632 11.4632 12.9143 12.9143 13.6828 13.6828 13.9569 13.9569 14.1849 14.1849 15.8623 15.8623 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 0.9995 0.9995 0.3430 0.3430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 7268 PWs) bands (ev): -12.4333 -12.4333 -12.1407 -12.1407 -11.0816 -11.0816 -10.6300 -10.6300 -10.3660 -10.3660 -10.2671 -10.2671 -10.0484 -10.0484 -9.9664 -9.9664 -9.5561 -9.5561 -9.4868 -9.4868 -9.4573 -9.4573 -9.3513 -9.3513 -2.7991 -2.7991 -2.4243 -2.4243 0.2892 0.2892 0.4276 0.4276 1.5252 1.5252 1.6730 1.6730 1.7969 1.7969 1.9391 1.9391 2.4718 2.4718 2.5857 2.5857 2.8695 2.8695 3.0108 3.0108 3.3954 3.3954 3.4246 3.4246 3.6893 3.6893 3.8419 3.8419 3.9594 3.9594 4.1703 4.1703 4.2149 4.2149 4.4465 4.4465 4.5362 4.5362 4.7343 4.7343 4.8413 4.8413 4.9297 4.9297 5.1847 5.1847 5.1971 5.1971 5.3344 5.3344 5.7744 5.7744 5.8138 5.8138 5.9145 5.9145 6.2038 6.2038 6.2479 6.2479 6.4005 6.4005 6.5191 6.5191 6.9319 6.9319 7.1692 7.1692 9.1264 9.1264 9.3951 9.3951 9.6393 9.6393 9.6602 9.6602 9.8506 9.8506 9.8905 9.8905 10.0515 10.0515 10.5938 10.5938 10.9128 10.9128 10.9395 10.9395 11.0911 11.0911 11.2197 11.2197 13.1151 13.1151 13.4935 13.4935 14.3791 14.3791 14.5682 14.5682 15.7687 15.7687 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 0.9975 0.9975 0.9543 0.9543 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7241 PWs) bands (ev): -12.2515 -12.2515 -11.5598 -11.5598 -11.4956 -11.4956 -10.7472 -10.7472 -10.6576 -10.6576 -10.5638 -10.5638 -9.9698 -9.9698 -9.7906 -9.7906 -9.7224 -9.7224 -9.5398 -9.5398 -9.4330 -9.4330 -9.2546 -9.2546 -2.3415 -2.3415 -1.6335 -1.6335 -0.5041 -0.5041 0.1451 0.1451 1.1065 1.1065 1.2271 1.2271 1.4627 1.4627 1.5977 1.5977 2.4749 2.4749 2.5013 2.5013 2.6679 2.6679 2.6932 2.6932 3.5428 3.5428 3.7041 3.7041 3.8515 3.8515 3.9801 3.9801 4.2645 4.2645 4.4073 4.4073 4.5767 4.5767 4.6455 4.6455 4.7739 4.7739 4.8669 4.8669 5.0534 5.0534 5.0925 5.0925 5.2792 5.2792 5.3813 5.3813 5.4918 5.4918 5.5147 5.5147 5.9789 5.9789 5.9835 5.9835 6.0273 6.0273 6.1223 6.1223 6.4088 6.4088 6.5674 6.5674 6.5785 6.5785 6.8984 6.8984 9.1206 9.1206 9.4257 9.4257 9.5315 9.5315 9.6011 9.6011 9.7718 9.7718 9.8163 9.8163 10.6681 10.6681 10.8645 10.8645 10.9313 10.9313 11.2445 11.2445 11.3421 11.3421 12.0599 12.0599 12.5326 12.5326 13.3755 13.3755 14.2444 14.2444 14.4248 14.4248 15.4706 15.4706 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 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 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 0.1676 ( 7242 PWs) bands (ev): -12.1569 -12.1569 -11.8935 -11.8935 -11.1726 -11.1726 -10.8705 -10.8705 -10.6493 -10.6493 -10.5204 -10.5204 -9.9476 -9.9476 -9.8812 -9.8812 -9.6123 -9.6123 -9.5104 -9.5104 -9.4499 -9.4499 -9.3239 -9.3239 -2.2078 -2.2078 -1.8735 -1.8735 -0.2634 -0.2634 0.0565 0.0565 1.0434 1.0434 1.2781 1.2781 1.3266 1.3266 1.5237 1.5237 2.4488 2.4488 2.5509 2.5509 2.9114 2.9114 3.1591 3.1591 3.3541 3.3541 3.4621 3.4621 3.8173 3.8173 4.1174 4.1174 4.1766 4.1766 4.3349 4.3349 4.5534 4.5534 4.6567 4.6567 4.6761 4.6761 4.8427 4.8427 4.9231 4.9231 5.1141 5.1141 5.2017 5.2017 5.2418 5.2418 5.5618 5.5618 5.8599 5.8599 5.8944 5.8944 5.9720 5.9720 6.0068 6.0068 6.2005 6.2005 6.2950 6.2950 6.4707 6.4707 6.7849 6.7849 6.8915 6.8915 9.2154 9.2154 9.3683 9.3683 9.5052 9.5052 9.5542 9.5542 9.8031 9.8031 9.8395 9.8395 10.7100 10.7100 10.7758 10.7758 11.0920 11.0920 11.2739 11.2739 11.3333 11.3333 11.6500 11.6500 12.8581 12.8581 13.2273 13.2273 14.5802 14.5802 14.7403 14.7403 15.4950 15.4950 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 0.9999 0.9999 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7204 PWs) bands (ev): -11.8391 -11.8391 -11.8391 -11.8391 -11.1459 -11.1459 -11.1459 -11.1459 -10.7335 -10.7335 -10.7335 -10.7335 -9.8450 -9.8450 -9.8450 -9.8450 -9.6464 -9.6464 -9.6464 -9.6464 -9.3331 -9.3331 -9.3331 -9.3331 -1.4551 -1.4551 -1.4551 -1.4551 -0.7880 -0.7880 -0.7880 -0.7880 1.1225 1.1225 1.1225 1.1225 1.3845 1.3845 1.3845 1.3845 2.4963 2.4963 2.4963 2.4963 2.6436 2.6436 2.6436 2.6436 3.6109 3.6109 3.6109 3.6109 4.1794 4.1794 4.1794 4.1794 4.2197 4.2197 4.2197 4.2197 4.7015 4.7015 4.7015 4.7015 4.8558 4.8558 4.8558 4.8558 5.0842 5.0842 5.0842 5.0842 5.4279 5.4279 5.4279 5.4279 5.6724 5.6724 5.6724 5.6724 5.8103 5.8103 5.8103 5.8103 6.3163 6.3163 6.3163 6.3163 6.3244 6.3244 6.3244 6.3244 6.6292 6.6292 6.6292 6.6292 9.2884 9.2884 9.2884 9.2884 9.5200 9.5200 9.5200 9.5200 9.7684 9.7684 9.7684 9.7684 10.8833 10.8833 10.8833 10.8833 11.3485 11.3485 11.3485 11.3485 11.8437 11.8437 11.8437 11.8437 12.7709 12.7709 12.7709 12.7709 14.4975 14.4975 14.4975 14.4975 15.5183 15.5183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 7212 PWs) bands (ev): -11.8053 -11.8053 -11.8026 -11.8026 -11.2740 -11.2740 -11.2685 -11.2685 -10.6364 -10.6364 -10.6094 -10.6094 -9.8734 -9.8734 -9.8562 -9.8562 -9.5761 -9.5761 -9.5756 -9.5756 -9.4078 -9.4078 -9.4031 -9.4031 -1.5355 -1.5355 -1.5343 -1.5343 -0.6484 -0.6484 -0.6384 -0.6384 0.9519 0.9519 1.0863 1.0863 1.2458 1.2458 1.4083 1.4083 2.4810 2.4810 2.5574 2.5574 3.0042 3.0042 3.0060 3.0060 3.3790 3.3790 3.4167 3.4167 3.9044 3.9044 3.9177 3.9177 4.3794 4.3794 4.4234 4.4234 4.7352 4.7352 4.7359 4.7359 4.8177 4.8177 4.8179 4.8179 5.0735 5.0735 5.0873 5.0873 5.3084 5.3084 5.3114 5.3114 5.7214 5.7214 5.7286 5.7286 5.8844 5.8844 5.8889 5.8889 6.2295 6.2295 6.2372 6.2372 6.3548 6.3548 6.3652 6.3652 6.6827 6.6827 6.6829 6.6829 9.2848 9.2848 9.3148 9.3148 9.4546 9.4546 9.5046 9.5046 9.7854 9.7854 9.8073 9.8073 10.8289 10.8289 10.8312 10.8312 11.4405 11.4405 11.4412 11.4412 11.7790 11.7790 11.7860 11.7860 12.7596 12.7596 12.7705 12.7705 14.7822 14.7822 14.8211 14.8211 15.2036 15.2036 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 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 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 ( 7271 PWs) bands (ev): -12.4409 -12.4409 -11.7381 -11.7381 -11.4441 -11.4441 -10.5497 -10.5497 -10.3297 -10.3297 -10.2582 -10.2582 -10.2120 -10.2120 -9.9863 -9.9863 -9.6648 -9.6648 -9.5213 -9.5213 -9.4751 -9.4751 -9.2682 -9.2682 -2.7804 -2.7804 -2.0198 -2.0198 -0.0805 -0.0805 0.4032 0.4032 1.1606 1.1606 1.4400 1.4400 2.0879 2.0879 2.2814 2.2814 2.3107 2.3107 2.3697 2.3697 2.6821 2.6821 2.9172 2.9172 3.1532 3.1532 3.5556 3.5556 3.6411 3.6411 3.7903 3.7903 4.0394 4.0394 4.0864 4.0864 4.6338 4.6338 4.7185 4.7185 4.7327 4.7327 4.8159 4.8159 5.0646 5.0646 5.0687 5.0687 5.0948 5.0948 5.1153 5.1153 5.4948 5.4948 5.7762 5.7762 5.9631 5.9631 5.9990 5.9990 6.0834 6.0834 6.1535 6.1535 6.3909 6.3909 6.5683 6.5683 6.6330 6.6330 7.1163 7.1163 9.0033 9.0033 9.4715 9.4715 9.5501 9.5501 9.6966 9.6966 9.8074 9.8074 9.9159 9.9159 9.9871 9.9871 10.7565 10.7565 10.8481 10.8481 11.0238 11.0238 11.3260 11.3260 11.6361 11.6361 12.8170 12.8170 13.4832 13.4832 14.0576 14.0576 14.3547 14.3547 15.5597 15.5597 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 0.9999 0.9999 0.7645 0.7645 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 7272 PWs) bands (ev): -12.3396 -12.3396 -12.0524 -12.0524 -11.0812 -11.0812 -10.6555 -10.6555 -10.3985 -10.3985 -10.2645 -10.2645 -10.1978 -10.1978 -10.0080 -10.0080 -9.6513 -9.6513 -9.4685 -9.4685 -9.4546 -9.4546 -9.3200 -9.3200 -2.6287 -2.6287 -2.2153 -2.2153 0.0113 0.0113 0.3003 0.3003 1.0938 1.0938 1.5206 1.5206 1.8596 1.8596 2.2627 2.2627 2.5213 2.5213 2.6529 2.6529 2.8678 2.8678 2.9255 2.9255 2.9753 2.9753 3.5433 3.5433 3.6270 3.6270 3.9353 3.9353 4.0600 4.0600 4.1145 4.1145 4.3852 4.3852 4.5221 4.5221 4.6803 4.6803 4.9024 4.9024 4.9156 4.9156 4.9726 4.9726 5.1114 5.1114 5.3033 5.3033 5.4142 5.4142 5.7840 5.7840 5.8491 5.8491 6.0320 6.0320 6.0917 6.0917 6.2221 6.2221 6.3168 6.3168 6.4967 6.4967 6.8969 6.8969 7.0670 7.0670 9.1452 9.1452 9.3856 9.3856 9.5293 9.5293 9.6940 9.6940 9.8377 9.8377 9.9003 9.9003 10.2176 10.2176 10.6241 10.6241 10.9308 10.9308 10.9490 10.9490 11.3318 11.3318 11.3528 11.3528 13.0084 13.0084 13.3597 13.3597 14.4369 14.4369 14.7058 14.7058 15.5874 15.5874 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 0.9990 0.9990 0.9104 0.9104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7238 PWs) bands (ev): -12.1684 -12.1684 -11.4917 -11.4917 -11.4708 -11.4708 -10.7088 -10.7088 -10.6224 -10.6224 -10.5348 -10.5348 -10.0780 -10.0780 -9.9044 -9.9044 -9.7585 -9.7585 -9.5843 -9.5843 -9.4803 -9.4803 -9.2968 -9.2968 -2.2603 -2.2603 -1.4866 -1.4866 -0.7809 -0.7809 -0.0740 -0.0740 1.0636 1.0636 1.3273 1.3273 1.7904 1.7904 1.8953 1.8953 2.1467 2.1467 2.5930 2.5930 2.6628 2.6628 2.8172 2.8172 3.2989 3.2989 3.6601 3.6601 3.8115 3.8115 3.8327 3.8327 4.2401 4.2401 4.4728 4.4728 4.5896 4.5896 4.7859 4.7859 4.8151 4.8151 5.0296 5.0296 5.1187 5.1187 5.1414 5.1414 5.2829 5.2829 5.4060 5.4060 5.4942 5.4942 5.5271 5.5271 5.9338 5.9338 6.0410 6.0410 6.0915 6.0915 6.1769 6.1769 6.3964 6.3964 6.5351 6.5351 6.5831 6.5831 6.8094 6.8094 9.0935 9.0935 9.3721 9.3721 9.4491 9.4491 9.6149 9.6149 9.7853 9.7853 9.8644 9.8644 10.6861 10.6861 10.8378 10.8378 10.8705 10.8705 10.9993 10.9993 11.6400 11.6400 12.0320 12.0320 12.5447 12.5447 13.0035 13.0035 14.3704 14.3704 14.5729 14.5729 15.3124 15.3124 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 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 7243 PWs) bands (ev): -12.0787 -12.0787 -11.8211 -11.8211 -11.1678 -11.1678 -10.8189 -10.8189 -10.6147 -10.6147 -10.4846 -10.4846 -10.0715 -10.0715 -9.9449 -9.9449 -9.7116 -9.7116 -9.5224 -9.5224 -9.4983 -9.4983 -9.3663 -9.3663 -2.1752 -2.1752 -1.7070 -1.7070 -0.6026 -0.6026 -0.0738 -0.0738 0.9175 0.9175 1.4406 1.4406 1.7008 1.7008 1.8214 1.8214 2.2560 2.2560 2.5004 2.5004 2.9251 2.9251 3.0439 3.0439 3.3375 3.3375 3.4741 3.4741 3.7108 3.7108 4.0138 4.0138 4.0907 4.0907 4.4643 4.4643 4.4993 4.4993 4.6609 4.6609 4.8069 4.8069 4.9348 4.9348 5.0254 5.0254 5.1277 5.1277 5.2207 5.2207 5.3870 5.3870 5.6501 5.6501 5.7708 5.7708 5.9435 5.9435 5.9642 5.9642 6.0618 6.0618 6.2567 6.2567 6.3116 6.3116 6.4113 6.4113 6.7494 6.7494 6.8025 6.8025 9.1935 9.1935 9.3346 9.3346 9.4584 9.4584 9.5960 9.5960 9.8162 9.8162 9.8643 9.8643 10.5891 10.5891 10.7956 10.7956 10.9307 10.9307 11.0908 11.0908 11.6405 11.6405 11.7963 11.7963 12.6991 12.6991 12.9653 12.9653 14.6824 14.6824 14.8584 14.8584 15.3168 15.3168 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 0.9998 0.9998 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7228 PWs) bands (ev): -11.7874 -11.7874 -11.7874 -11.7874 -11.0773 -11.0773 -11.0773 -11.0773 -10.6982 -10.6982 -10.6982 -10.6982 -9.8997 -9.8997 -9.8997 -9.8997 -9.7341 -9.7341 -9.7341 -9.7341 -9.4046 -9.4046 -9.4046 -9.4046 -1.5504 -1.5504 -1.5504 -1.5504 -0.7797 -0.7797 -0.7797 -0.7797 1.3114 1.3114 1.3114 1.3114 1.4895 1.4895 1.4895 1.4895 2.3468 2.3468 2.3468 2.3468 2.7389 2.7389 2.7389 2.7389 3.4843 3.4843 3.4843 3.4843 4.1788 4.1788 4.1788 4.1788 4.2210 4.2210 4.2210 4.2210 4.7186 4.7186 4.7186 4.7186 4.9445 4.9445 4.9445 4.9445 5.2438 5.2438 5.2438 5.2438 5.3666 5.3666 5.3666 5.3666 5.6737 5.6737 5.6737 5.6737 5.8343 5.8343 5.8343 5.8343 6.3304 6.3304 6.3304 6.3304 6.3513 6.3513 6.3513 6.3513 6.5689 6.5689 6.5689 6.5689 9.2285 9.2285 9.2285 9.2285 9.4944 9.4944 9.4944 9.4944 9.8064 9.8064 9.8064 9.8064 10.9179 10.9179 10.9179 10.9179 10.9881 10.9881 10.9881 10.9881 12.0686 12.0686 12.0686 12.0686 12.4975 12.4975 12.4975 12.4975 14.6013 14.6013 14.6013 14.6013 15.6852 15.6852 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 0.9999 0.9999 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 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 0.1676 ( 7240 PWs) bands (ev): -11.7591 -11.7591 -11.7569 -11.7569 -11.1934 -11.1934 -11.1878 -11.1878 -10.6122 -10.6122 -10.5862 -10.5862 -9.9355 -9.9355 -9.9182 -9.9182 -9.6485 -9.6485 -9.6485 -9.6485 -9.4798 -9.4798 -9.4772 -9.4772 -1.6204 -1.6204 -1.6137 -1.6137 -0.6762 -0.6762 -0.6724 -0.6724 1.2037 1.2037 1.2185 1.2185 1.4993 1.4993 1.5437 1.5437 2.2283 2.2283 2.2939 2.2939 3.0464 3.0464 3.0511 3.0511 3.4744 3.4744 3.5116 3.5116 3.8255 3.8255 3.8305 3.8305 4.3858 4.3858 4.4415 4.4415 4.6284 4.6284 4.6289 4.6289 4.9356 4.9356 4.9362 4.9362 5.2478 5.2478 5.2516 5.2516 5.3325 5.3325 5.3397 5.3397 5.6562 5.6562 5.6609 5.6609 5.9038 5.9038 5.9080 5.9080 6.2734 6.2734 6.2808 6.2808 6.3795 6.3795 6.3868 6.3868 6.5894 6.5894 6.5907 6.5907 9.2473 9.2473 9.2744 9.2744 9.4710 9.4710 9.5128 9.5128 9.8133 9.8133 9.8299 9.8299 10.8058 10.8058 10.8071 10.8071 11.0618 11.0618 11.0715 11.0715 12.0443 12.0443 12.0590 12.0590 12.4883 12.4883 12.5006 12.5006 14.8533 14.8533 14.8737 14.8737 15.4376 15.4376 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 0.9998 0.9998 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 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 ( 7232 PWs) bands (ev): -11.9448 -11.9448 -11.5119 -11.5119 -11.2364 -11.2364 -10.6619 -10.6619 -10.6349 -10.6349 -10.4337 -10.4337 -10.2886 -10.2886 -10.0546 -10.0546 -9.8690 -9.8690 -9.7356 -9.7356 -9.5293 -9.5293 -9.4210 -9.4210 -2.0330 -2.0330 -1.2669 -1.2669 -1.1521 -1.1521 -0.4502 -0.4502 1.1397 1.1397 1.7480 1.7480 1.8578 1.8578 1.9117 1.9117 2.1583 2.1583 2.3037 2.3037 2.9731 2.9731 3.0456 3.0456 3.1024 3.1024 3.3655 3.3655 3.5571 3.5571 3.9881 3.9881 4.2362 4.2362 4.5819 4.5819 4.7338 4.7338 4.8687 4.8687 4.9925 4.9925 5.0129 5.0129 5.0486 5.0486 5.1978 5.1978 5.3894 5.3894 5.4540 5.4540 5.5361 5.5361 5.7160 5.7160 5.9214 5.9214 6.1771 6.1771 6.1910 6.1910 6.2687 6.2687 6.3127 6.3127 6.4341 6.4341 6.5563 6.5563 6.6615 6.6615 9.0567 9.0567 9.2296 9.2296 9.3955 9.3955 9.5847 9.5847 9.8198 9.8198 9.8892 9.8892 10.4953 10.4953 10.6988 10.6988 10.9145 10.9145 11.0648 11.0648 11.9325 11.9325 11.9619 11.9619 12.3767 12.3767 12.4660 12.4660 14.6282 14.6282 14.8123 14.8123 15.4477 15.4477 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 0.9997 0.9997 0.9583 0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 7235 PWs) bands (ev): -11.8737 -11.8737 -11.6602 -11.6602 -11.1426 -11.1426 -10.7774 -10.7774 -10.5756 -10.5756 -10.3894 -10.3894 -10.2714 -10.2714 -10.0817 -10.0817 -9.8693 -9.8693 -9.6683 -9.6683 -9.5191 -9.5191 -9.4911 -9.4911 -2.0302 -2.0302 -1.5237 -1.5237 -0.9207 -0.9207 -0.3872 -0.3872 1.1000 1.1000 1.6136 1.6136 1.7549 1.7549 1.9003 1.9003 2.3924 2.3924 2.6266 2.6266 2.8335 2.8335 2.9337 2.9337 3.1852 3.1852 3.3580 3.3580 3.7793 3.7793 3.9064 3.9064 4.1225 4.1225 4.4759 4.4759 4.5529 4.5529 4.7797 4.7797 4.8461 4.8461 4.8860 4.8860 5.2031 5.2031 5.2874 5.2874 5.4009 5.4009 5.4133 5.4133 5.7380 5.7380 5.9030 5.9030 5.9081 5.9081 6.1301 6.1301 6.1641 6.1641 6.2298 6.2298 6.2993 6.2993 6.3908 6.3908 6.5619 6.5619 6.6433 6.6433 9.1603 9.1603 9.2484 9.2484 9.4518 9.4518 9.5832 9.5832 9.8418 9.8418 9.8830 9.8830 10.4528 10.4528 10.5408 10.5408 11.0061 11.0061 11.0178 11.0178 11.8629 11.8629 12.0060 12.0060 12.3947 12.3947 12.4576 12.4576 14.8750 14.8750 15.0636 15.0636 15.4941 15.4941 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 0.9987 0.9987 0.9732 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7232 PWs) bands (ev): -11.6740 -11.6740 -11.6740 -11.6740 -10.9046 -10.9046 -10.9046 -10.9046 -10.5849 -10.5849 -10.5849 -10.5849 -10.0906 -10.0906 -10.0906 -10.0906 -9.9449 -9.9449 -9.9449 -9.9449 -9.5163 -9.5163 -9.5163 -9.5163 -1.6937 -1.6937 -1.6937 -1.6937 -0.8061 -0.8061 -0.8061 -0.8061 1.5546 1.5546 1.5546 1.5546 1.7535 1.7535 1.7535 1.7535 2.4826 2.4826 2.4826 2.4826 2.6531 2.6531 2.6531 2.6531 3.2957 3.2957 3.2957 3.2957 4.0187 4.0187 4.0187 4.0187 4.2881 4.2881 4.2881 4.2881 4.9654 4.9654 4.9654 4.9654 4.9865 4.9865 4.9865 4.9865 5.1931 5.1931 5.1931 5.1931 5.2366 5.2366 5.2366 5.2366 5.8472 5.8472 5.8472 5.8472 6.0267 6.0267 6.0267 6.0267 6.2436 6.2436 6.2436 6.2436 6.3786 6.3786 6.3786 6.3786 6.5358 6.5358 6.5358 6.5358 9.0874 9.0874 9.0874 9.0874 9.4865 9.4865 9.4865 9.4865 9.8616 9.8616 9.8616 9.8616 10.5333 10.5333 10.5333 10.5333 11.0130 11.0130 11.0130 11.0130 12.0055 12.0055 12.0055 12.0055 12.2391 12.2391 12.2391 12.2391 14.8438 14.8438 14.8438 14.8438 16.0425 16.0425 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 0.9943 0.9943 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 7240 PWs) bands (ev): -11.6580 -11.6580 -11.6568 -11.6568 -10.9844 -10.9844 -10.9790 -10.9790 -10.5305 -10.5305 -10.5070 -10.5070 -10.1130 -10.1130 -10.0964 -10.0964 -9.9163 -9.9163 -9.9152 -9.9152 -9.5352 -9.5352 -9.5352 -9.5352 -1.7749 -1.7749 -1.7672 -1.7672 -0.7069 -0.7069 -0.6976 -0.6976 1.4045 1.4045 1.4800 1.4800 1.8219 1.8219 1.8865 1.8865 2.2844 2.2844 2.3359 2.3359 2.9680 2.9680 2.9721 2.9721 3.3041 3.3041 3.3177 3.3177 3.9116 3.9116 3.9514 3.9514 4.2081 4.2081 4.2163 4.2163 4.7095 4.7095 4.7131 4.7131 4.9851 4.9851 4.9926 4.9926 5.1499 5.1499 5.1668 5.1668 5.5198 5.5198 5.5252 5.5252 5.7991 5.7991 5.8006 5.8006 6.0886 6.0886 6.0903 6.0903 6.2892 6.2892 6.2922 6.2922 6.3520 6.3520 6.3541 6.3541 6.4405 6.4405 6.4410 6.4410 9.1672 9.1672 9.1844 9.1844 9.5006 9.5006 9.5252 9.5252 9.8611 9.8611 9.8698 9.8698 10.4343 10.4343 10.4413 10.4413 11.0000 11.0000 11.0031 11.0031 11.9992 11.9992 12.0294 12.0294 12.2348 12.2348 12.2356 12.2356 15.0620 15.0620 15.0827 15.0827 15.8442 15.8442 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 0.9945 0.9945 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7220 PWs) bands (ev): -11.6113 -11.6113 -11.6113 -11.6113 -10.7812 -10.7812 -10.7812 -10.7812 -10.4097 -10.4097 -10.4097 -10.4097 -10.3259 -10.3259 -10.3259 -10.3259 -10.0872 -10.0872 -10.0872 -10.0872 -9.5558 -9.5558 -9.5558 -9.5558 -1.7489 -1.7489 -1.7489 -1.7489 -0.8360 -0.8360 -0.8360 -0.8360 1.6491 1.6491 1.6491 1.6491 1.9169 1.9169 1.9169 1.9169 2.3010 2.3010 2.3010 2.3010 3.0489 3.0489 3.0489 3.0489 3.3165 3.3165 3.3165 3.3165 3.6318 3.6318 3.6318 3.6318 4.2752 4.2752 4.2752 4.2752 4.9826 4.9826 4.9826 4.9826 5.0738 5.0738 5.0738 5.0738 5.1470 5.1470 5.1470 5.1470 5.2921 5.2921 5.2921 5.2921 5.9942 5.9942 5.9942 5.9942 6.0262 6.0262 6.0262 6.0262 6.2483 6.2483 6.2483 6.2483 6.3323 6.3323 6.3323 6.3323 6.5621 6.5621 6.5621 6.5621 8.9939 8.9939 8.9939 8.9939 9.5084 9.5084 9.5084 9.5084 9.8819 9.8819 9.8819 9.8819 10.3570 10.3570 10.3570 10.3570 11.0845 11.0845 11.0845 11.0845 11.7494 11.7494 11.7494 11.7494 12.2798 12.2798 12.2798 12.2798 14.9777 14.9777 14.9777 14.9777 16.2703 16.2703 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 0.9752 0.9752 0.9752 0.9752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 7216 PWs) bands (ev): -11.6019 -11.6019 -11.6019 -11.6019 -10.8255 -10.8255 -10.8255 -10.8255 -10.3747 -10.3747 -10.3747 -10.3747 -10.3043 -10.3043 -10.3043 -10.3043 -10.1170 -10.1170 -10.1170 -10.1170 -9.5444 -9.5444 -9.5444 -9.5444 -1.8417 -1.8417 -1.8417 -1.8417 -0.7114 -0.7114 -0.7114 -0.7114 1.4884 1.4884 1.4884 1.4884 1.9093 1.9093 1.9093 1.9093 2.6364 2.6364 2.6364 2.6364 3.0013 3.0013 3.0013 3.0013 3.2988 3.2988 3.2988 3.2988 3.5654 3.5654 3.5654 3.5654 4.3236 4.3236 4.3236 4.3236 4.6115 4.6115 4.6115 4.6115 5.0276 5.0276 5.0276 5.0276 5.0582 5.0582 5.0582 5.0582 5.7573 5.7573 5.7573 5.7573 6.0057 6.0057 6.0057 6.0057 6.0331 6.0331 6.0331 6.0331 6.2085 6.2085 6.2085 6.2085 6.3605 6.3605 6.3605 6.3605 6.4270 6.4270 6.4270 6.4270 9.1266 9.1266 9.1266 9.1266 9.5294 9.5294 9.5294 9.5294 9.8805 9.8805 9.8805 9.8805 10.2275 10.2275 10.2275 10.2275 11.0431 11.0431 11.0431 11.0431 11.8022 11.8022 11.8022 11.8022 12.2688 12.2688 12.2688 12.2688 15.1943 15.1943 15.1943 15.1943 16.2466 16.2466 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 0.9776 0.9776 0.9776 0.9776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.9319 ev ! total energy = -590.80441098 Ry Harris-Foulkes estimate = -590.80441097 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.43662120 Ry hartree contribution = 136.73609929 Ry xc contribution = -201.44066454 Ry ewald contribution = -422.66292833 Ry smearing contrib. (-TS) = -0.00029620 Ry convergence has been achieved in 21 iterations Writing output data file FexSbO3x2.save init_run : 3.61s CPU 3.77s WALL ( 1 calls) electrons : 214.79s CPU 219.38s WALL ( 1 calls) Called by init_run: wfcinit : 3.14s CPU 3.22s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 186.31s CPU 188.12s WALL ( 21 calls) sum_band : 25.28s CPU 26.67s WALL ( 21 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 22 calls) v_h : 0.02s CPU 0.01s WALL ( 22 calls) v_xc : 0.11s CPU 0.12s WALL ( 22 calls) newd : 3.01s CPU 4.38s WALL ( 22 calls) mix_rho : 0.14s CPU 0.13s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.60s WALL ( 860 calls) cegterg : 177.90s CPU 179.50s WALL ( 420 calls) Called by sum_band: sum_band:bec : 3.68s CPU 3.68s WALL ( 420 calls) addusdens : 1.54s CPU 2.74s WALL ( 21 calls) Called by *egterg: h_psi : 100.08s CPU 101.21s WALL ( 1667 calls) s_psi : 12.34s CPU 12.35s WALL ( 1667 calls) g_psi : 0.28s CPU 0.24s WALL ( 1227 calls) cdiaghg : 44.25s CPU 44.82s WALL ( 1647 calls) cegterg:over : 8.48s CPU 8.50s WALL ( 1227 calls) cegterg:upda : 6.54s CPU 6.48s WALL ( 1227 calls) cegterg:last : 2.59s CPU 2.56s WALL ( 421 calls) cdiaghg:chol : 2.76s CPU 2.81s WALL ( 1647 calls) cdiaghg:inve : 2.08s CPU 2.09s WALL ( 1647 calls) cdiaghg:para : 3.66s CPU 3.81s WALL ( 3294 calls) Called by h_psi: h_psi:vloc : 73.90s CPU 74.94s WALL ( 1667 calls) h_psi:vnl : 25.78s CPU 25.89s WALL ( 1667 calls) add_vuspsi : 13.12s CPU 13.17s WALL ( 1667 calls) General routines calbec : 17.35s CPU 17.45s WALL ( 2087 calls) fft : 0.30s CPU 0.31s WALL ( 666 calls) ffts : 0.05s CPU 0.04s WALL ( 172 calls) fftw : 81.80s CPU 82.98s WALL ( 691036 calls) interpolate : 0.12s CPU 0.11s WALL ( 172 calls) Parallel routines fft_scatter : 29.65s CPU 30.58s WALL ( 691874 calls) PWSCF : 3m43.45s CPU 3m50.38s WALL This run was terminated on: 18:17:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=