Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 24 6 3016 1406 202 Max 41 25 7 3033 1437 215 Sum 2941 1789 499 217875 102423 15075 bravais-lattice index = 14 lattice parameter (alat) = 10.8546 a.u. unit-cell volume = 1859.1872 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 10.854586 celldm(2)= 1.000000 celldm(3)= 1.678621 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.678621 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.595727 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Rh 17.00 102.90550 Rh( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8393106 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8393106 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8393106 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8393106 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8393106 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8393106 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8393106 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8393106 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8393106 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8393106 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8393106 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8393106 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 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 0.1985757), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1985757), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1985757), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1985757), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1985757), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1985757), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1985757), wk = 0.0370370 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 = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 217875 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 102423 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 356, 216) NL pseudopotentials 1.21 Mb ( 178, 444) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3033) G-vector shells 0.01 Mb ( 1449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.69 Mb ( 356, 864) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 2.93 Mb ( 444, 2, 216) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 179.92986, renormalised to 180.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 79.0 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 total cpu time spent up to now is 32.2 secs total energy = -1542.57230291 Ry Harris-Foulkes estimate = -1547.20724688 Ry estimated scf accuracy < 5.96773090 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 4.2 total cpu time spent up to now is 55.2 secs total energy = -1541.64075269 Ry Harris-Foulkes estimate = -1553.30831909 Ry estimated scf accuracy < 35.10529580 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 4.1 total cpu time spent up to now is 76.5 secs total energy = -1546.48714881 Ry Harris-Foulkes estimate = -1546.76279677 Ry estimated scf accuracy < 0.67381917 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 4.1 total cpu time spent up to now is 92.9 secs total energy = -1546.58568129 Ry Harris-Foulkes estimate = -1546.62583340 Ry estimated scf accuracy < 0.11654722 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-05, avg # of iterations = 7.1 total cpu time spent up to now is 116.1 secs total energy = -1546.61419476 Ry Harris-Foulkes estimate = -1546.62110489 Ry estimated scf accuracy < 0.02427911 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 5.6 total cpu time spent up to now is 137.5 secs total energy = -1546.61823935 Ry Harris-Foulkes estimate = -1546.62126280 Ry estimated scf accuracy < 0.00780681 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-06, avg # of iterations = 2.1 total cpu time spent up to now is 151.1 secs total energy = -1546.61902353 Ry Harris-Foulkes estimate = -1546.61928668 Ry estimated scf accuracy < 0.00066388 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 5.7 total cpu time spent up to now is 175.0 secs total energy = -1546.61923171 Ry Harris-Foulkes estimate = -1546.61924633 Ry estimated scf accuracy < 0.00004343 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 4.5 total cpu time spent up to now is 191.9 secs total energy = -1546.61923701 Ry Harris-Foulkes estimate = -1546.61923849 Ry estimated scf accuracy < 0.00000383 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 4.4 total cpu time spent up to now is 215.6 secs total energy = -1546.61924034 Ry Harris-Foulkes estimate = -1546.61924089 Ry estimated scf accuracy < 0.00000190 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.2 total cpu time spent up to now is 228.2 secs total energy = -1546.61924021 Ry Harris-Foulkes estimate = -1546.61924043 Ry estimated scf accuracy < 0.00000051 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-10, avg # of iterations = 3.6 total cpu time spent up to now is 247.5 secs total energy = -1546.61924046 Ry Harris-Foulkes estimate = -1546.61924049 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-11, avg # of iterations = 2.3 total cpu time spent up to now is 261.0 secs total energy = -1546.61924046 Ry Harris-Foulkes estimate = -1546.61924047 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 3.3 total cpu time spent up to now is 279.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12721 PWs) bands (ev): -67.9306 -67.9306 -67.9304 -67.9304 -67.9042 -67.9042 -67.9040 -67.9040 -38.5220 -38.5220 -38.5193 -38.5193 -38.4617 -38.4617 -38.4589 -38.4589 -34.7169 -34.7169 -34.7124 -34.7124 -34.5499 -34.5499 -34.5448 -34.5448 -34.5422 -34.5422 -34.5375 -34.5375 -34.5116 -34.5116 -34.5065 -34.5065 -14.6623 -14.6623 -14.6334 -14.6334 -14.2215 -14.2215 -14.2146 -14.2146 -6.8476 -6.8476 -6.5953 -6.5953 -6.3633 -6.3633 -6.1425 -6.1425 -6.1402 -6.1402 -6.0532 -6.0532 -6.0274 -6.0274 -5.9054 -5.9054 -5.8711 -5.8711 -5.8281 -5.8281 -5.8093 -5.8093 -5.7584 -5.7584 -1.4902 -1.4902 -1.3966 -1.3966 -0.9632 -0.9632 -0.8748 -0.8748 0.2686 0.2686 0.3432 0.3432 0.4055 0.4055 0.5925 0.5925 0.9127 0.9127 0.9855 0.9855 1.0081 1.0081 1.2156 1.2156 5.1702 5.1702 5.1920 5.1920 5.2954 5.2954 5.3305 5.3305 5.3946 5.3946 5.5788 5.5788 5.6735 5.6735 6.5707 6.5707 6.6386 6.6386 6.6537 6.6537 6.6685 6.6685 6.6716 6.6716 6.7185 6.7185 6.8176 6.8176 7.1108 7.1108 7.2283 7.2283 7.3068 7.3068 7.3296 7.3296 7.4556 7.4556 7.9649 7.9649 8.0685 8.0685 8.3566 8.3566 8.4676 8.4676 8.5622 8.5622 8.6582 8.6582 9.2478 9.2478 9.2951 9.2951 9.4571 9.4571 9.4892 9.4892 9.6944 9.6944 9.8413 9.8413 9.8585 9.8585 9.8949 9.8949 9.9401 9.9401 10.0660 10.0660 10.0733 10.0733 10.0937 10.0937 10.1266 10.1266 10.3725 10.3725 10.5608 10.5608 10.8483 10.8483 10.9011 10.9011 11.3712 11.3712 11.6572 11.6572 11.7416 11.7416 12.0983 12.0983 12.1373 12.1373 12.2663 12.2663 12.6896 12.6896 12.7338 12.7338 13.1139 13.1139 13.1697 13.1697 15.4671 15.4671 15.4789 15.4789 15.4823 15.4823 15.5155 15.5155 15.7981 15.7981 15.8064 15.8064 16.4340 16.4341 16.4418 16.4418 16.8462 16.8462 17.1294 17.1294 17.5692 17.5694 17.6799 17.6808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9859 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1986 ( 12829 PWs) bands (ev): -67.9306 -67.9306 -67.9305 -67.9305 -67.9043 -67.9043 -67.9042 -67.9042 -38.5213 -38.5213 -38.5200 -38.5200 -38.4610 -38.4610 -38.4596 -38.4596 -34.7158 -34.7158 -34.7136 -34.7136 -34.5488 -34.5488 -34.5462 -34.5462 -34.5410 -34.5410 -34.5387 -34.5387 -34.5102 -34.5102 -34.5077 -34.5077 -14.6552 -14.6552 -14.6408 -14.6408 -14.2196 -14.2196 -14.2162 -14.2162 -6.8149 -6.8149 -6.7112 -6.7112 -6.1825 -6.1825 -6.1248 -6.1248 -6.1190 -6.1190 -6.0820 -6.0820 -6.0660 -6.0660 -5.9481 -5.9481 -5.8615 -5.8615 -5.8327 -5.8327 -5.8259 -5.8259 -5.7797 -5.7797 -1.4601 -1.4601 -1.4136 -1.4136 -0.9445 -0.9445 -0.9003 -0.9003 0.3014 0.3014 0.3696 0.3696 0.4201 0.4201 0.5476 0.5476 0.9327 0.9327 0.9689 0.9689 1.0389 1.0389 1.1386 1.1386 5.2020 5.2020 5.2111 5.2111 5.2726 5.2726 5.3046 5.3046 5.3527 5.3527 5.4302 5.4302 5.9587 5.9587 6.3084 6.3084 6.5164 6.5164 6.5790 6.5790 6.6527 6.6527 6.7192 6.7192 6.9789 6.9789 7.0120 7.0120 7.1610 7.1610 7.2164 7.2164 7.4467 7.4467 7.5410 7.5410 7.5632 7.5632 7.5786 7.5786 8.0931 8.0931 8.1210 8.1210 8.1699 8.1699 8.8580 8.8580 8.9005 8.9005 8.9535 8.9535 9.3330 9.3330 9.3834 9.3834 9.5123 9.5123 9.6657 9.6657 9.8708 9.8708 9.9241 9.9241 9.9512 9.9512 9.9711 9.9711 10.0164 10.0164 10.1295 10.1295 10.1925 10.1925 10.2035 10.2035 10.3011 10.3011 10.3069 10.3069 10.6209 10.6209 10.6644 10.6644 11.6396 11.6396 11.7948 11.7948 11.8856 11.8856 11.9976 11.9976 12.0056 12.0056 12.1221 12.1221 12.9510 12.9510 12.9670 12.9670 13.1647 13.1647 13.2022 13.2022 15.2193 15.2193 15.2210 15.2210 15.2594 15.2594 15.2839 15.2839 16.1693 16.1693 16.1734 16.1734 16.6340 16.6341 16.6404 16.6404 17.2508 17.2508 17.3934 17.3935 17.4002 17.4002 17.4358 17.4360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5845 0.5845 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 12788 PWs) bands (ev): -67.9306 -67.9306 -67.9305 -67.9305 -67.9043 -67.9043 -67.9041 -67.9041 -38.5218 -38.5218 -38.5195 -38.5195 -38.4615 -38.4615 -38.4591 -38.4591 -34.7166 -34.7166 -34.7127 -34.7127 -34.5497 -34.5497 -34.5452 -34.5452 -34.5419 -34.5419 -34.5378 -34.5378 -34.5113 -34.5113 -34.5068 -34.5068 -14.6561 -14.6561 -14.6311 -14.6311 -14.2197 -14.2197 -14.2157 -14.2157 -6.8631 -6.8631 -6.6362 -6.6362 -6.3611 -6.3611 -6.1378 -6.1378 -6.1333 -6.1333 -6.0853 -6.0853 -6.0421 -6.0421 -5.9300 -5.9300 -5.8896 -5.8896 -5.8356 -5.8356 -5.8059 -5.8059 -5.7850 -5.7850 -1.4182 -1.4182 -1.3464 -1.3464 -0.9368 -0.9368 -0.8412 -0.8412 0.3784 0.3784 0.4342 0.4342 0.4878 0.4878 0.6238 0.6238 0.9863 0.9863 1.0139 1.0139 1.0414 1.0414 1.2178 1.2178 5.1764 5.1764 5.1842 5.1842 5.2459 5.2459 5.3194 5.3194 5.3566 5.3566 5.5403 5.5403 5.7674 5.7674 6.4478 6.4478 6.5002 6.5002 6.6165 6.6165 6.6518 6.6518 6.6675 6.6675 6.7323 6.7323 6.8160 6.8160 7.0014 7.0014 7.1963 7.1963 7.3250 7.3250 7.3457 7.3457 7.6112 7.6112 7.9475 7.9475 8.0945 8.0945 8.1522 8.1522 8.2598 8.2598 8.6050 8.6050 8.7093 8.7093 8.9173 8.9173 9.1079 9.1079 9.2203 9.2203 9.3666 9.3666 9.6119 9.6119 9.7138 9.7138 9.7990 9.7990 9.9303 9.9303 9.9633 9.9633 9.9737 9.9737 10.0485 10.0485 10.1436 10.1436 10.1993 10.1993 10.2908 10.2908 10.7411 10.7411 10.8194 10.8194 11.0821 11.0821 11.3865 11.3865 11.5755 11.5755 11.6721 11.6721 12.0174 12.0174 12.0804 12.0804 12.1976 12.1976 12.7567 12.7567 12.9315 12.9315 13.1747 13.1747 13.2333 13.2333 15.1180 15.1180 15.1928 15.1928 15.4011 15.4011 15.4175 15.4175 16.1287 16.1287 16.1411 16.1411 16.6730 16.6730 16.7495 16.7495 17.2275 17.2275 17.4641 17.4641 17.7410 17.7410 17.9627 17.9627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1986 ( 12793 PWs) bands (ev): -67.9306 -67.9306 -67.9305 -67.9305 -67.9042 -67.9042 -67.9041 -67.9041 -38.5212 -38.5212 -38.5201 -38.5201 -38.4609 -38.4609 -38.4597 -38.4597 -34.7157 -34.7157 -34.7137 -34.7137 -34.5487 -34.5487 -34.5464 -34.5464 -34.5409 -34.5409 -34.5388 -34.5388 -34.5101 -34.5101 -34.5078 -34.5078 -14.6499 -14.6499 -14.6374 -14.6374 -14.2185 -14.2185 -14.2165 -14.2165 -6.8310 -6.8310 -6.7333 -6.7333 -6.2414 -6.2414 -6.1352 -6.1352 -6.1193 -6.1193 -6.0756 -6.0756 -6.0711 -6.0711 -5.9168 -5.9168 -5.8794 -5.8794 -5.8548 -5.8548 -5.8448 -5.8448 -5.8069 -5.8069 -1.3946 -1.3946 -1.3590 -1.3590 -0.9166 -0.9166 -0.8686 -0.8686 0.4067 0.4067 0.4613 0.4613 0.4938 0.4938 0.5899 0.5899 0.9990 0.9990 1.0130 1.0130 1.0568 1.0568 1.1482 1.1482 5.2084 5.2084 5.2321 5.2321 5.2593 5.2593 5.2976 5.2976 5.4163 5.4163 5.5387 5.5387 5.8485 5.8485 6.1949 6.1949 6.3707 6.3707 6.3951 6.3951 6.5687 6.5687 6.6118 6.6118 6.9746 6.9746 7.0564 7.0564 7.2453 7.2453 7.2719 7.2719 7.3991 7.3991 7.4621 7.4621 7.5559 7.5559 7.5864 7.5864 7.9682 7.9682 8.1173 8.1173 8.1847 8.1847 8.7811 8.7811 8.8593 8.8593 8.9078 8.9078 9.1107 9.1107 9.2691 9.2691 9.4183 9.4183 9.4982 9.4982 9.6048 9.6048 9.7447 9.7447 9.8226 9.8226 9.9228 9.9228 10.0459 10.0459 10.0736 10.0736 10.1595 10.1595 10.3015 10.3015 10.4745 10.4745 10.5458 10.5458 10.7069 10.7069 10.8671 10.8671 11.6241 11.6241 11.7186 11.7186 11.8263 11.8263 11.9202 11.9202 11.9574 11.9574 12.0712 12.0712 12.9391 12.9391 13.0010 13.0010 13.1563 13.1563 13.1922 13.1922 15.0147 15.0147 15.1543 15.1543 15.2013 15.2013 15.4076 15.4076 16.3950 16.3950 16.4142 16.4142 16.7707 16.7707 16.8174 16.8174 17.5284 17.5284 17.5953 17.5953 17.7072 17.7073 17.7219 17.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.1219 0.1219 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 12814 PWs) bands (ev): -67.9306 -67.9306 -67.9305 -67.9305 -67.9042 -67.9042 -67.9041 -67.9041 -38.5214 -38.5214 -38.5199 -38.5199 -38.4611 -38.4611 -38.4595 -38.4595 -34.7160 -34.7160 -34.7134 -34.7134 -34.5490 -34.5490 -34.5461 -34.5461 -34.5411 -34.5411 -34.5385 -34.5385 -34.5104 -34.5104 -34.5075 -34.5075 -14.6435 -14.6435 -14.6265 -14.6265 -14.2187 -14.2187 -14.2151 -14.2151 -6.8991 -6.8991 -6.6971 -6.6971 -6.3523 -6.3523 -6.1749 -6.1749 -6.1339 -6.1339 -6.1283 -6.1283 -6.0520 -6.0520 -6.0085 -6.0085 -5.9078 -5.9078 -5.8605 -5.8605 -5.8450 -5.8450 -5.7628 -5.7628 -1.2752 -1.2752 -1.2497 -1.2497 -0.8845 -0.8845 -0.7831 -0.7831 0.5463 0.5463 0.6053 0.6053 0.7235 0.7235 0.7573 0.7573 0.9781 0.9781 1.1376 1.1376 1.1505 1.1505 1.2474 1.2474 5.1613 5.1613 5.2208 5.2208 5.2255 5.2255 5.3270 5.3270 5.3845 5.3845 5.3981 5.3981 5.9457 5.9457 6.1088 6.1088 6.2645 6.2645 6.4487 6.4487 6.5283 6.5283 6.5491 6.5491 6.5846 6.5846 6.7752 6.7752 6.9670 6.9670 7.0977 7.0977 7.2661 7.2661 7.6542 7.6542 7.7441 7.7441 7.8258 7.8258 7.9296 7.9296 8.0704 8.0704 8.3855 8.3855 8.4102 8.4102 8.5470 8.5470 8.6763 8.6763 8.7943 8.7943 8.8481 8.8481 9.2227 9.2227 9.4121 9.4121 9.4447 9.4447 9.5510 9.5510 9.7962 9.7962 9.9011 9.9011 9.9259 9.9259 9.9442 9.9442 10.0415 10.0415 10.3789 10.3789 10.6859 10.6859 10.8843 10.8843 11.0260 11.0260 11.3220 11.3220 11.3709 11.3709 11.4153 11.4153 11.5484 11.5484 11.8235 11.8235 11.9301 11.9301 12.0375 12.0375 12.8487 12.8487 13.2753 13.2753 13.3019 13.3019 13.3423 13.3423 14.5562 14.5562 14.7024 14.7024 15.3122 15.3122 15.3583 15.3583 16.7670 16.7670 16.9216 16.9216 17.2048 17.2048 17.3260 17.3260 17.7278 17.7278 17.9623 17.9623 18.0231 18.0232 18.1470 18.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1461 0.1461 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1986 ( 12815 PWs) bands (ev): -67.9306 -67.9306 -67.9306 -67.9306 -67.9042 -67.9042 -67.9041 -67.9041 -38.5210 -38.5210 -38.5203 -38.5203 -38.4607 -38.4607 -38.4599 -38.4599 -34.7153 -34.7153 -34.7141 -34.7141 -34.5484 -34.5484 -34.5469 -34.5469 -34.5404 -34.5404 -34.5390 -34.5390 -34.5097 -34.5097 -34.5082 -34.5082 -14.6393 -14.6393 -14.6308 -14.6308 -14.2178 -14.2178 -14.2160 -14.2160 -6.8681 -6.8681 -6.7769 -6.7769 -6.2795 -6.2795 -6.1978 -6.1978 -6.1130 -6.1130 -6.0921 -6.0921 -6.0751 -6.0751 -5.9717 -5.9717 -5.8949 -5.8949 -5.8789 -5.8789 -5.8624 -5.8624 -5.8144 -5.8144 -1.2664 -1.2664 -1.2538 -1.2538 -0.8617 -0.8617 -0.8109 -0.8109 0.5640 0.5640 0.5936 0.5936 0.7346 0.7346 0.7511 0.7511 1.0118 1.0118 1.0865 1.0865 1.1749 1.1749 1.2224 1.2224 5.2123 5.2123 5.2415 5.2415 5.3010 5.3010 5.3321 5.3321 5.4606 5.4606 5.5343 5.5343 5.8389 5.8389 5.9644 5.9644 6.0855 6.0855 6.1793 6.1793 6.4718 6.4718 6.4888 6.4888 6.8564 6.8564 6.9570 6.9570 7.1659 7.1659 7.2303 7.2303 7.2870 7.2870 7.4283 7.4283 7.6147 7.6147 7.7026 7.7026 7.7867 7.7867 8.0296 8.0296 8.2893 8.2893 8.5743 8.5743 8.6218 8.6218 8.7493 8.7493 8.8333 8.8333 8.9771 8.9771 9.3041 9.3041 9.4017 9.4017 9.5277 9.5277 9.5958 9.5958 9.6644 9.6644 9.7674 9.7674 9.9182 9.9182 9.9879 9.9879 10.0354 10.0354 10.2165 10.2165 10.8176 10.8176 10.8930 10.8930 11.0422 11.0422 11.1335 11.1335 11.5201 11.5201 11.5690 11.5690 11.6911 11.6911 11.7470 11.7470 11.8217 11.8217 11.9285 11.9285 12.9432 12.9432 13.1688 13.1688 13.2096 13.2096 13.3498 13.3498 14.5907 14.5907 14.6707 14.6707 15.3173 15.3173 15.4884 15.4884 16.9020 16.9020 17.0022 17.0022 17.1530 17.1530 17.2024 17.2024 17.7953 17.7953 17.9792 17.9792 18.1013 18.1013 18.1475 18.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9792 0.9792 0.1628 0.1628 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12862 PWs) bands (ev): -67.9306 -67.9306 -67.9306 -67.9306 -67.9042 -67.9042 -67.9042 -67.9042 -38.5211 -38.5211 -38.5202 -38.5202 -38.4608 -38.4608 -38.4599 -38.4599 -34.7154 -34.7154 -34.7140 -34.7140 -34.5484 -34.5484 -34.5467 -34.5467 -34.5406 -34.5406 -34.5390 -34.5390 -34.5098 -34.5098 -34.5081 -34.5081 -14.6372 -14.6372 -14.6242 -14.6242 -14.2198 -14.2198 -14.2133 -14.2133 -6.9227 -6.9227 -6.7141 -6.7141 -6.3444 -6.3444 -6.1940 -6.1940 -6.1803 -6.1803 -6.1240 -6.1240 -6.0622 -6.0622 -6.0436 -6.0436 -5.9158 -5.9158 -5.8780 -5.8780 -5.8474 -5.8474 -5.7504 -5.7504 -1.2082 -1.2082 -1.1979 -1.1979 -0.8577 -0.8577 -0.7607 -0.7607 0.6411 0.6411 0.6510 0.6510 0.8560 0.8560 0.8972 0.8972 0.9415 0.9415 1.1688 1.1688 1.2246 1.2246 1.2823 1.2823 5.1539 5.1539 5.2316 5.2316 5.2941 5.2941 5.3158 5.3158 5.3182 5.3182 5.4680 5.4680 5.9453 5.9453 6.0057 6.0057 6.1188 6.1188 6.3103 6.3103 6.3133 6.3133 6.4834 6.4834 6.5299 6.5299 6.8209 6.8209 6.8975 6.8975 7.0091 7.0091 7.2974 7.2974 7.5977 7.5977 7.7627 7.7627 7.9875 7.9875 8.0586 8.0586 8.1117 8.1117 8.1803 8.1803 8.2871 8.2871 8.4320 8.4320 8.7323 8.7323 8.7720 8.7720 8.7851 8.7851 8.7911 8.7911 9.3104 9.3104 9.4885 9.4885 9.5769 9.5769 9.5920 9.5920 9.8504 9.8504 9.8861 9.8861 9.9412 9.9412 10.0389 10.0389 10.4070 10.4070 11.0335 11.0335 11.0506 11.0506 11.0967 11.0967 11.2076 11.2076 11.2491 11.2491 11.5057 11.5057 11.5672 11.5672 11.7289 11.7289 11.7791 11.7791 11.8886 11.8886 12.8918 12.8918 13.3257 13.3257 13.3837 13.3837 13.4948 13.4948 14.3078 14.3078 14.4503 14.4503 15.2836 15.2836 15.3428 15.3428 17.2366 17.2366 17.6072 17.6072 17.6633 17.6633 17.6656 17.6656 17.7009 17.7010 17.8402 17.8403 18.0811 18.0816 18.1549 18.1569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.8170 0.8170 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1986 ( 12826 PWs) bands (ev): -67.9306 -67.9306 -67.9306 -67.9306 -67.9042 -67.9042 -67.9042 -67.9042 -38.5209 -38.5209 -38.5204 -38.5204 -38.4605 -38.4605 -38.4601 -38.4601 -34.7151 -34.7151 -34.7143 -34.7143 -34.5481 -34.5481 -34.5472 -34.5472 -34.5401 -34.5401 -34.5393 -34.5393 -34.5094 -34.5094 -34.5086 -34.5086 -14.6340 -14.6340 -14.6274 -14.6274 -14.2181 -14.2181 -14.2149 -14.2149 -6.8908 -6.8908 -6.7966 -6.7966 -6.2685 -6.2685 -6.2205 -6.2205 -6.1419 -6.1419 -6.1089 -6.1089 -6.0739 -6.0739 -6.0206 -6.0206 -5.9031 -5.9031 -5.8841 -5.8841 -5.8723 -5.8723 -5.7975 -5.7975 -1.2055 -1.2055 -1.2004 -1.2004 -0.8345 -0.8345 -0.7861 -0.7861 0.6396 0.6396 0.6449 0.6449 0.8631 0.8631 0.8807 0.8807 0.9962 0.9962 1.0938 1.0938 1.2645 1.2645 1.2821 1.2821 5.2176 5.2176 5.2576 5.2576 5.3092 5.3092 5.3551 5.3551 5.4179 5.4179 5.4410 5.4410 5.8369 5.8369 5.8658 5.8658 6.0632 6.0632 6.1477 6.1477 6.4181 6.4181 6.4331 6.4331 6.6607 6.6607 6.9440 6.9440 7.0787 7.0787 7.1682 7.1682 7.2018 7.2018 7.4141 7.4141 7.6514 7.6514 7.7714 7.7714 7.9543 7.9543 7.9946 7.9946 8.2230 8.2230 8.3371 8.3371 8.4841 8.4841 8.5967 8.5967 8.7365 8.7365 8.9465 8.9465 9.3014 9.3014 9.4452 9.4452 9.4837 9.4837 9.5207 9.5207 9.5416 9.5416 9.7164 9.7164 9.9159 9.9159 9.9639 9.9639 9.9750 9.9750 10.1134 10.1134 11.0792 11.0792 11.1212 11.1212 11.2096 11.2096 11.2380 11.2380 11.3713 11.3713 11.4880 11.4880 11.5619 11.5619 11.6745 11.6745 11.7252 11.7252 11.8034 11.8034 12.9556 12.9556 13.1618 13.1618 13.5466 13.5466 13.6077 13.6077 14.1947 14.1947 14.2694 14.2694 15.4279 15.4279 15.4652 15.4652 17.1871 17.1871 17.2693 17.2693 17.6556 17.6556 17.6672 17.6672 17.8373 17.8373 17.9136 17.9136 18.1431 18.1431 18.1532 18.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9957 0.9957 0.4273 0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 12795 PWs) bands (ev): -67.9306 -67.9306 -67.9305 -67.9305 -67.9042 -67.9042 -67.9041 -67.9041 -38.5215 -38.5215 -38.5197 -38.5197 -38.4612 -38.4612 -38.4594 -38.4594 -34.7162 -34.7162 -34.7132 -34.7132 -34.5491 -34.5491 -34.5459 -34.5459 -34.5413 -34.5413 -34.5383 -34.5383 -34.5107 -34.5107 -34.5073 -34.5073 -14.6467 -14.6467 -14.6276 -14.6276 -14.2171 -14.2171 -14.2170 -14.2170 -6.8810 -6.8810 -6.6947 -6.6947 -6.3516 -6.3516 -6.1680 -6.1680 -6.1475 -6.1475 -6.0903 -6.0903 -6.0607 -6.0607 -6.0042 -6.0042 -5.8906 -5.8906 -5.8500 -5.8500 -5.8231 -5.8231 -5.7822 -5.7822 -1.3113 -1.3113 -1.2728 -1.2728 -0.8952 -0.8952 -0.7968 -0.7968 0.5059 0.5059 0.5931 0.5931 0.6367 0.6367 0.7013 0.7013 1.0076 1.0076 1.0931 1.0931 1.1241 1.1241 1.2286 1.2286 5.1733 5.1733 5.2009 5.2009 5.2296 5.2296 5.3369 5.3369 5.3708 5.3708 5.4339 5.4339 5.9077 5.9077 6.2481 6.2481 6.2656 6.2656 6.5116 6.5116 6.5322 6.5322 6.5820 6.5820 6.5879 6.5879 6.9178 6.9178 6.9511 6.9511 7.1000 7.1000 7.2114 7.2114 7.5696 7.5696 7.7833 7.7833 7.8152 7.8152 7.9060 7.9060 8.2258 8.2258 8.2995 8.2995 8.4537 8.4537 8.4914 8.4914 8.8377 8.8377 8.8579 8.8579 9.0276 9.0276 9.2681 9.2681 9.4670 9.4670 9.5352 9.5352 9.5569 9.5569 9.5954 9.5954 9.8231 9.8231 9.9813 9.9813 10.0085 10.0085 10.3320 10.3320 10.3687 10.3687 10.4636 10.4636 10.7957 10.7957 10.9734 10.9734 11.2798 11.2798 11.3724 11.3724 11.4469 11.4469 11.5755 11.5755 11.8974 11.8974 11.9594 11.9594 12.0815 12.0815 12.7825 12.7825 13.1275 13.1275 13.2602 13.2602 13.4194 13.4194 14.6917 14.6917 14.8058 14.8058 15.3369 15.3369 15.3899 15.3899 16.5467 16.5467 16.7341 16.7341 17.0762 17.0762 17.1443 17.1443 17.7926 17.7926 17.8980 17.8980 17.9654 17.9655 18.1615 18.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1986 ( 12795 PWs) bands (ev): -67.9306 -67.9306 -67.9305 -67.9305 -67.9042 -67.9042 -67.9041 -67.9041 -38.5211 -38.5211 -38.5202 -38.5202 -38.4608 -38.4608 -38.4599 -38.4599 -34.7154 -34.7154 -34.7139 -34.7139 -34.5485 -34.5485 -34.5468 -34.5468 -34.5405 -34.5405 -34.5390 -34.5390 -34.5098 -34.5098 -34.5081 -34.5081 -14.6420 -14.6420 -14.6324 -14.6324 -14.2171 -14.2171 -14.2170 -14.2170 -6.8529 -6.8529 -6.7685 -6.7685 -6.2806 -6.2806 -6.1969 -6.1969 -6.1103 -6.1103 -6.0949 -6.0949 -6.0531 -6.0531 -5.9492 -5.9492 -5.8903 -5.8903 -5.8729 -5.8729 -5.8522 -5.8522 -5.8251 -5.8251 -1.2986 -1.2986 -1.2786 -1.2786 -0.8738 -0.8738 -0.8244 -0.8244 0.5326 0.5326 0.5765 0.5765 0.6572 0.6572 0.6894 0.6894 1.0316 1.0316 1.0792 1.0792 1.1262 1.1262 1.1880 1.1880 5.1929 5.1929 5.2672 5.2672 5.2811 5.2811 5.3105 5.3105 5.5013 5.5013 5.5176 5.5176 5.8733 5.8733 6.0127 6.0127 6.1465 6.1465 6.1880 6.1880 6.5030 6.5030 6.5232 6.5232 6.8527 6.8527 7.0575 7.0575 7.2120 7.2120 7.2615 7.2615 7.2995 7.2995 7.3591 7.3591 7.6334 7.6334 7.6698 7.6698 7.8803 7.8803 7.9814 7.9814 8.2316 8.2316 8.6142 8.6142 8.7257 8.7257 8.8303 8.8303 9.0011 9.0011 9.0920 9.0920 9.2749 9.2749 9.4020 9.4020 9.4318 9.4318 9.6088 9.6088 9.6723 9.6723 9.7148 9.7148 9.9012 9.9012 9.9197 9.9197 10.3382 10.3382 10.4517 10.4517 10.6064 10.6064 10.6532 10.6532 10.9872 10.9872 11.0838 11.0838 11.5677 11.5677 11.5981 11.5981 11.7292 11.7292 11.8100 11.8100 11.8507 11.8507 11.9712 11.9712 12.9284 12.9284 13.0843 13.0843 13.2018 13.2018 13.2760 13.2760 14.8034 14.8034 14.8526 14.8526 15.3146 15.3146 15.3263 15.3263 16.7507 16.7507 16.8517 16.8517 17.0521 17.0521 17.1034 17.1034 17.8216 17.8216 17.9749 17.9750 18.0174 18.0175 18.1573 18.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3150 0.3150 0.0226 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 12801 PWs) bands (ev): -67.9306 -67.9306 -67.9306 -67.9306 -67.9042 -67.9042 -67.9041 -67.9041 -38.5211 -38.5211 -38.5202 -38.5202 -38.4608 -38.4608 -38.4599 -38.4599 -34.7154 -34.7154 -34.7139 -34.7139 -34.5484 -34.5484 -34.5467 -34.5467 -34.5406 -34.5406 -34.5391 -34.5391 -34.5098 -34.5098 -34.5081 -34.5081 -14.6373 -14.6373 -14.6241 -14.6241 -14.2184 -14.2184 -14.2146 -14.2146 -6.8929 -6.8929 -6.7472 -6.7472 -6.3234 -6.3234 -6.2170 -6.2170 -6.2093 -6.2093 -6.1075 -6.1075 -6.0867 -6.0867 -6.0448 -6.0448 -5.8859 -5.8859 -5.8586 -5.8586 -5.8284 -5.8284 -5.7743 -5.7743 -1.2066 -1.2066 -1.1990 -1.1990 -0.8441 -0.8441 -0.7663 -0.7663 0.6575 0.6575 0.6715 0.6715 0.8172 0.8172 0.8536 0.8536 1.0067 1.0067 1.1599 1.1599 1.2061 1.2061 1.2610 1.2610 5.1783 5.1783 5.2788 5.2788 5.2907 5.2907 5.3320 5.3320 5.3687 5.3687 5.4545 5.4545 5.9609 5.9609 5.9993 5.9993 6.0807 6.0807 6.2951 6.2951 6.3474 6.3474 6.4084 6.4084 6.5302 6.5302 6.7492 6.7492 6.8732 6.8732 7.0549 7.0549 7.2569 7.2569 7.4572 7.4572 7.8574 7.8574 7.9521 7.9521 8.0353 8.0353 8.0704 8.0704 8.2829 8.2829 8.4379 8.4379 8.5404 8.5404 8.6465 8.6465 8.7582 8.7582 8.8465 8.8465 8.9884 8.9884 9.3403 9.3403 9.3803 9.3803 9.4484 9.4484 9.5179 9.5179 9.6281 9.6281 9.7851 9.7851 9.9898 9.9898 10.3701 10.3701 10.6238 10.6238 10.7898 10.7898 10.9939 10.9939 11.1107 11.1107 11.1542 11.1542 11.3235 11.3235 11.4788 11.4788 11.5437 11.5437 11.7131 11.7131 11.8071 11.8071 11.9136 11.9136 12.7725 12.7725 12.9561 12.9561 13.6189 13.6189 13.6968 13.6968 14.3188 14.3188 14.3920 14.3920 15.2976 15.2976 15.3869 15.3869 17.1101 17.1101 17.4831 17.4831 17.5761 17.5761 17.6622 17.6622 17.8723 17.8723 18.0226 18.0226 18.0753 18.0753 18.2328 18.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.3623 0.3623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1986 ( 12803 PWs) bands (ev): -67.9306 -67.9306 -67.9306 -67.9306 -67.9042 -67.9042 -67.9041 -67.9041 -38.5208 -38.5208 -38.5204 -38.5204 -38.4605 -38.4605 -38.4601 -38.4601 -34.7151 -34.7151 -34.7143 -34.7143 -34.5481 -34.5481 -34.5472 -34.5472 -34.5401 -34.5401 -34.5392 -34.5392 -34.5094 -34.5094 -34.5086 -34.5086 -14.6340 -14.6340 -14.6275 -14.6275 -14.2174 -14.2174 -14.2155 -14.2155 -6.8721 -6.8721 -6.8047 -6.8047 -6.2802 -6.2802 -6.2347 -6.2347 -6.1759 -6.1759 -6.1325 -6.1325 -6.0483 -6.0483 -5.9830 -5.9830 -5.8980 -5.8980 -5.8733 -5.8733 -5.8561 -5.8561 -5.8196 -5.8196 -1.2084 -1.2084 -1.1952 -1.1952 -0.8265 -0.8265 -0.7875 -0.7875 0.6609 0.6609 0.6686 0.6686 0.8224 0.8224 0.8476 0.8476 1.0317 1.0317 1.1093 1.1093 1.2221 1.2221 1.2766 1.2766 5.1630 5.1630 5.2388 5.2388 5.3190 5.3190 5.3575 5.3575 5.4576 5.4576 5.4948 5.4948 5.8904 5.8904 5.9357 5.9357 6.0128 6.0128 6.1339 6.1339 6.3592 6.3592 6.4290 6.4290 6.6363 6.6363 6.9610 6.9610 7.0430 7.0430 7.1985 7.1985 7.2492 7.2492 7.2926 7.2926 7.7614 7.7614 7.8424 7.8424 7.8673 7.8673 7.9895 7.9895 8.2096 8.2096 8.3803 8.3803 8.4987 8.4987 8.7128 8.7128 8.8402 8.8402 8.9589 8.9589 9.2373 9.2373 9.3183 9.3183 9.3284 9.3284 9.4402 9.4402 9.5528 9.5528 9.6626 9.6626 9.7374 9.7374 9.8103 9.8103 10.3791 10.3791 10.4577 10.4577 10.8757 10.8757 10.9495 10.9495 11.2089 11.2089 11.2805 11.2805 11.4021 11.4021 11.4850 11.4850 11.5882 11.5882 11.6614 11.6614 11.7289 11.7289 11.8248 11.8248 12.9134 12.9134 13.0048 13.0048 13.5774 13.5774 13.6635 13.6635 14.3498 14.3498 14.4298 14.4298 15.2816 15.2816 15.3409 15.3409 17.1572 17.1572 17.3111 17.3111 17.5549 17.5549 17.5777 17.5777 17.9846 17.9846 18.0759 18.0759 18.2499 18.2500 18.3570 18.3575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.1342 0.1342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 12837 PWs) bands (ev): -67.9306 -67.9306 -67.9306 -67.9306 -67.9042 -67.9042 -67.9042 -67.9042 -38.5206 -38.5206 -38.5206 -38.5206 -38.4603 -38.4603 -38.4603 -38.4603 -34.7147 -34.7147 -34.7147 -34.7147 -34.5478 -34.5478 -34.5474 -34.5474 -34.5399 -34.5399 -34.5397 -34.5397 -34.5090 -34.5090 -34.5089 -34.5089 -14.6343 -14.6343 -14.6230 -14.6230 -14.2163 -14.2163 -14.2161 -14.2161 -6.8330 -6.8330 -6.8272 -6.8272 -6.2695 -6.2695 -6.2359 -6.2359 -6.2344 -6.2344 -6.2330 -6.2330 -6.0549 -6.0549 -6.0457 -6.0457 -5.8669 -5.8669 -5.8379 -5.8379 -5.8139 -5.8139 -5.7993 -5.7993 -1.1748 -1.1748 -1.1717 -1.1717 -0.7929 -0.7929 -0.7841 -0.7841 0.7385 0.7385 0.7397 0.7397 0.8070 0.8070 0.8711 0.8711 1.0917 1.0917 1.1324 1.1324 1.2338 1.2338 1.2502 1.2502 5.1967 5.1967 5.2984 5.2984 5.3685 5.3685 5.3702 5.3702 5.4733 5.4733 5.4941 5.4941 5.8332 5.8332 5.9610 5.9610 5.9735 5.9735 6.1573 6.1573 6.2844 6.2844 6.3370 6.3370 6.5119 6.5119 6.7000 6.7000 6.7063 6.7063 7.1987 7.1987 7.2702 7.2702 7.2709 7.2709 7.6493 7.6493 7.9274 7.9274 8.2755 8.2755 8.3355 8.3355 8.3380 8.3380 8.4489 8.4489 8.4740 8.4740 8.6250 8.6250 8.6477 8.6477 9.0139 9.0139 9.0805 9.0805 9.1475 9.1475 9.1502 9.1502 9.3728 9.3728 9.3829 9.3829 9.6404 9.6404 9.6478 9.6478 9.9528 9.9528 10.7497 10.7497 10.8040 10.8040 10.8348 10.8348 10.9973 10.9973 11.0530 11.0530 11.0700 11.0700 11.1457 11.1457 11.5151 11.5151 11.6220 11.6220 11.6488 11.6488 11.7089 11.7089 11.8666 11.8666 12.6844 12.6844 12.7061 12.7061 13.9930 13.9930 14.0324 14.0324 14.0383 14.0383 14.0878 14.0878 15.2957 15.2957 15.4205 15.4205 17.4608 17.4608 17.4632 17.4632 17.6497 17.6497 17.7087 17.7087 17.8630 17.8630 18.3600 18.3600 18.4565 18.4565 18.4817 18.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1986 ( 12831 PWs) bands (ev): -67.9306 -67.9306 -67.9306 -67.9306 -67.9042 -67.9042 -67.9042 -67.9042 -38.5206 -38.5206 -38.5206 -38.5206 -38.4603 -38.4603 -38.4603 -38.4603 -34.7147 -34.7147 -34.7147 -34.7147 -34.5480 -34.5480 -34.5474 -34.5474 -34.5399 -34.5399 -34.5394 -34.5394 -34.5090 -34.5090 -34.5089 -34.5089 -14.6315 -14.6315 -14.6258 -14.6258 -14.2163 -14.2163 -14.2161 -14.2161 -6.8457 -6.8457 -6.8397 -6.8397 -6.2593 -6.2593 -6.2414 -6.2414 -6.2236 -6.2236 -6.2176 -6.2176 -6.0053 -6.0053 -5.9903 -5.9903 -5.8698 -5.8698 -5.8669 -5.8669 -5.8505 -5.8505 -5.8439 -5.8439 -1.1817 -1.1817 -1.1624 -1.1624 -0.7932 -0.7932 -0.7878 -0.7878 0.7358 0.7358 0.7451 0.7451 0.8124 0.8124 0.8675 0.8675 1.0570 1.0570 1.1397 1.1397 1.2179 1.2179 1.3050 1.3050 5.1342 5.1342 5.1937 5.1937 5.3399 5.3399 5.3533 5.3533 5.4810 5.4810 5.4817 5.4817 5.9981 5.9981 6.0145 6.0145 6.0214 6.0214 6.1361 6.1361 6.1677 6.1677 6.3000 6.3000 6.5422 6.5422 6.9871 6.9871 7.0218 7.0218 7.0312 7.0312 7.2324 7.2324 7.2734 7.2734 7.7705 7.7705 7.9163 7.9163 8.0340 8.0340 8.0574 8.0574 8.2790 8.2790 8.2943 8.2943 8.3975 8.3975 8.7907 8.7907 8.7969 8.7969 8.8302 8.8302 9.0785 9.0785 9.1120 9.1120 9.2352 9.2352 9.4822 9.4822 9.4985 9.4985 9.6672 9.6672 9.6699 9.6699 9.6839 9.6839 10.6738 10.6738 10.7364 10.7364 10.8099 10.8099 10.8699 10.8699 11.2070 11.2070 11.2561 11.2561 11.4331 11.4331 11.4869 11.4869 11.5271 11.5271 11.5836 11.5836 11.6745 11.6745 11.7748 11.7748 12.8654 12.8654 12.9072 12.9072 13.9796 13.9796 14.0191 14.0191 14.1272 14.1272 14.1738 14.1738 15.1499 15.1499 15.2185 15.2185 17.4054 17.4054 17.4135 17.4135 17.6984 17.6984 17.7538 17.7538 18.0532 18.0532 18.3313 18.3313 18.3368 18.3368 18.4790 18.4791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8599 0.8599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.7994 ev ! total energy = -1546.61924046 Ry Harris-Foulkes estimate = -1546.61924047 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -693.51793665 Ry hartree contribution = 452.82268988 Ry xc contribution = -289.46231571 Ry ewald contribution = -1016.46074519 Ry smearing contrib. (-TS) = -0.00093279 Ry convergence has been achieved in 14 iterations Writing output data file BaRhO3.save init_run : 5.11s CPU 5.26s WALL ( 1 calls) electrons : 265.99s CPU 268.21s WALL ( 1 calls) Called by init_run: wfcinit : 4.55s CPU 4.61s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 234.80s CPU 236.70s WALL ( 14 calls) sum_band : 28.63s CPU 28.89s WALL ( 14 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.12s WALL ( 15 calls) newd : 2.35s CPU 2.40s WALL ( 15 calls) mix_rho : 0.09s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.27s WALL ( 406 calls) cegterg : 230.64s CPU 232.40s WALL ( 196 calls) Called by sum_band: sum_band:bec : 2.59s CPU 2.59s WALL ( 196 calls) addusdens : 1.32s CPU 1.34s WALL ( 14 calls) Called by *egterg: h_psi : 124.81s CPU 126.25s WALL ( 1046 calls) s_psi : 13.92s CPU 13.97s WALL ( 1046 calls) g_psi : 0.17s CPU 0.16s WALL ( 836 calls) cdiaghg : 70.46s CPU 70.61s WALL ( 1032 calls) cegterg:over : 9.84s CPU 9.97s WALL ( 836 calls) cegterg:upda : 7.20s CPU 7.23s WALL ( 836 calls) cegterg:last : 2.86s CPU 2.85s WALL ( 196 calls) cdiaghg:chol : 3.84s CPU 3.82s WALL ( 1032 calls) cdiaghg:inve : 3.04s CPU 3.08s WALL ( 1032 calls) cdiaghg:para : 5.96s CPU 6.01s WALL ( 2064 calls) Called by h_psi: h_psi:vloc : 101.22s CPU 102.70s WALL ( 1046 calls) h_psi:vnl : 23.28s CPU 23.24s WALL ( 1046 calls) add_vuspsi : 11.85s CPU 11.78s WALL ( 1046 calls) General routines calbec : 15.74s CPU 15.78s WALL ( 1242 calls) fft : 0.32s CPU 0.30s WALL ( 449 calls) ffts : 0.04s CPU 0.05s WALL ( 116 calls) fftw : 115.03s CPU 116.68s WALL ( 526736 calls) interpolate : 0.13s CPU 0.13s WALL ( 116 calls) Parallel routines fft_scatter : 63.15s CPU 63.99s WALL ( 527301 calls) PWSCF : 4m40.68s CPU 4m48.78s WALL This run was terminated on: 22:45: 8 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=