Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:29:15 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 Pd.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 37 10 3774 1069 164 Max 87 38 11 3779 1083 169 Sum 3103 1345 379 135887 38659 5969 bravais-lattice index = 14 lattice parameter (alat) = 9.1054 a.u. unit-cell volume = 632.3047 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 9.105399 celldm(2)= 1.000000 celldm(3)= 0.967161 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.967161 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.033954 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Pd 18.00 106.42000 Pd( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2067908), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4135816), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.2067908), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.4135816), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.2067908), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.4135816), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.2067908), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.4135816), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.2067908), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.4135816), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.2067908), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.4135816), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.2067908), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.4135816), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.2067908), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.4135816), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.2067908), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.4135816), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.2067908), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.4135816), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0333333 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 22) = ( -0.1666667 -0.1666667 0.2000000), wk = 0.0333333 k( 23) = ( -0.1666667 -0.1666667 0.4000000), wk = 0.0333333 k( 24) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0666667 k( 25) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0666667 k( 26) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 27) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0111111 Dense grid: 135887 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 38659 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 278, 76) NL pseudopotentials 0.31 Mb ( 139, 146) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3779) G-vector shells 0.01 Mb ( 1660) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 278, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.34 Mb ( 146, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 63.99916, renormalised to 64.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 46.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 8.2 secs total energy = -493.18084149 Ry Harris-Foulkes estimate = -494.77484967 Ry estimated scf accuracy < 2.15090521 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-03, avg # of iterations = 3.6 total cpu time spent up to now is 15.2 secs total energy = -494.01383288 Ry Harris-Foulkes estimate = -495.18615099 Ry estimated scf accuracy < 2.45656958 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-03, avg # of iterations = 2.4 total cpu time spent up to now is 19.2 secs total energy = -494.13761058 Ry Harris-Foulkes estimate = -494.26102646 Ry estimated scf accuracy < 0.26531249 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 4.2 total cpu time spent up to now is 26.9 secs total energy = -494.49808340 Ry Harris-Foulkes estimate = -494.53799471 Ry estimated scf accuracy < 0.21100099 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 30.6 secs total energy = -494.46968520 Ry Harris-Foulkes estimate = -494.50430570 Ry estimated scf accuracy < 0.12865882 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.4 total cpu time spent up to now is 34.8 secs total energy = -494.47016873 Ry Harris-Foulkes estimate = -494.47961537 Ry estimated scf accuracy < 0.02712659 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 3.7 total cpu time spent up to now is 39.8 secs total energy = -494.47373628 Ry Harris-Foulkes estimate = -494.47452302 Ry estimated scf accuracy < 0.00271712 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-06, avg # of iterations = 5.5 total cpu time spent up to now is 46.1 secs total energy = -494.47490342 Ry Harris-Foulkes estimate = -494.47486706 Ry estimated scf accuracy < 0.00010849 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 3.6 total cpu time spent up to now is 51.5 secs total energy = -494.47488104 Ry Harris-Foulkes estimate = -494.47493149 Ry estimated scf accuracy < 0.00018344 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 55.1 secs total energy = -494.47486335 Ry Harris-Foulkes estimate = -494.47488569 Ry estimated scf accuracy < 0.00007650 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.5 total cpu time spent up to now is 59.8 secs total energy = -494.47487232 Ry Harris-Foulkes estimate = -494.47487470 Ry estimated scf accuracy < 0.00001005 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 3.5 total cpu time spent up to now is 64.5 secs total energy = -494.47487320 Ry Harris-Foulkes estimate = -494.47487401 Ry estimated scf accuracy < 0.00000223 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-09, avg # of iterations = 3.3 total cpu time spent up to now is 69.9 secs total energy = -494.47487369 Ry Harris-Foulkes estimate = -494.47487375 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 3.8 total cpu time spent up to now is 75.1 secs total energy = -494.47487375 Ry Harris-Foulkes estimate = -494.47487376 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-11, avg # of iterations = 3.3 total cpu time spent up to now is 80.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4821 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5606 -38.5606 -38.5481 -38.5481 -13.3489 -13.3489 -10.0612 -10.0612 -10.0338 -10.0338 -9.7485 -9.7485 -8.6544 -8.6544 -8.6441 -8.6441 -3.7312 -3.7312 0.2586 0.2586 1.6851 1.6851 1.8538 1.8538 1.8910 1.8910 2.9379 2.9379 2.9922 2.9922 4.9176 4.9176 5.3049 5.3049 5.3623 5.3623 5.8296 5.8296 6.3871 6.3871 6.4391 6.4391 6.8487 6.8487 6.9031 6.9031 7.3205 7.3205 7.3420 7.3420 7.7772 7.7772 8.6293 8.6293 8.6549 8.6549 8.9295 8.9295 9.7764 9.7764 9.8119 9.8119 11.1941 11.1941 13.3194 13.3194 15.9033 15.9033 17.3095 17.3095 18.5068 18.5068 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 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 0.2068 ( 4821 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5606 -38.5606 -38.5481 -38.5481 -13.3087 -13.3087 -10.0331 -10.0331 -10.0048 -10.0048 -9.8495 -9.8495 -8.6909 -8.6909 -8.6821 -8.6821 -3.7059 -3.7059 0.5676 0.5676 1.6039 1.6039 1.9254 1.9254 1.9763 1.9763 2.8064 2.8064 2.8570 2.8570 5.0921 5.0921 5.3666 5.3666 5.4087 5.4087 5.5418 5.5418 6.1392 6.1392 6.1917 6.1917 7.0245 7.0245 7.0555 7.0555 7.2000 7.2000 7.3962 7.3962 7.4163 7.4163 8.5318 8.5318 8.6506 8.6506 8.8832 8.8832 10.0917 10.0917 10.1187 10.1187 11.6771 11.6771 13.5569 13.5569 15.6558 15.6558 17.6527 17.6527 18.3808 18.3808 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 0.9212 0.9212 0.6162 0.6162 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 0.4136 ( 4816 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5606 -38.5606 -38.5482 -38.5482 -13.2396 -13.2396 -10.0134 -10.0134 -9.9843 -9.9843 -9.9541 -9.9541 -8.7532 -8.7532 -8.7472 -8.7472 -3.6638 -3.6638 1.1672 1.1672 1.4659 1.4659 2.0689 2.0689 2.1348 2.1348 2.6221 2.6221 2.6688 2.6688 4.9132 4.9132 5.1619 5.1619 5.1636 5.1636 5.5913 5.5913 6.2186 6.2186 6.2321 6.2321 6.3259 6.3259 7.1068 7.1068 7.1292 7.1292 7.6578 7.6578 7.6670 7.6670 8.2709 8.2709 8.4229 8.4229 8.8451 8.8451 10.5798 10.5798 10.5884 10.5884 12.3714 12.3714 13.9543 13.9543 15.2754 15.2754 18.2513 18.2513 18.4251 18.4251 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 0.0000 0.0000 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 ( 4833 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5606 -38.5606 -38.5481 -38.5481 -13.2101 -13.2101 -10.3821 -10.3821 -10.1028 -10.1028 -9.6669 -9.6669 -8.6858 -8.6858 -8.6570 -8.6570 -3.3288 -3.3288 0.2395 0.2395 1.5580 1.5580 1.9727 1.9727 2.0285 2.0285 2.8338 2.8338 3.4041 3.4041 4.7522 4.7522 5.1631 5.1631 5.4178 5.4178 5.9366 5.9366 5.9969 5.9969 6.4451 6.4451 6.5462 6.5462 6.7496 6.7496 7.1188 7.1188 7.3401 7.3401 7.8176 7.8176 8.5942 8.5942 8.6245 8.6245 8.8809 8.8809 9.8491 9.8491 9.9212 9.9212 11.8248 11.8248 13.4542 13.4542 16.3061 16.3061 16.8719 16.8719 18.5966 18.5966 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 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 0.2068 ( 4836 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5606 -38.5606 -38.5482 -38.5482 -13.1718 -13.1718 -10.3549 -10.3549 -10.0798 -10.0798 -9.7609 -9.7609 -8.7277 -8.7277 -8.6808 -8.6808 -3.3058 -3.3058 0.4646 0.4646 1.4624 1.4624 1.9738 1.9738 2.1273 2.1273 2.8009 2.8009 3.3314 3.3314 4.7396 4.7396 5.2786 5.2786 5.4389 5.4389 5.5452 5.5452 6.1220 6.1220 6.3682 6.3682 6.5326 6.5326 6.9296 6.9296 7.1515 7.1515 7.3393 7.3393 7.5011 7.5011 8.4622 8.4622 8.6404 8.6404 8.8645 8.8645 9.8462 9.8462 10.2695 10.2695 12.2466 12.2466 13.6171 13.6171 15.9976 15.9976 17.2983 17.2983 18.2333 18.2333 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 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 0.4136 ( 4814 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5606 -38.5606 -38.5482 -38.5482 -13.1064 -13.1064 -10.3073 -10.3073 -10.0449 -10.0449 -9.9095 -9.9095 -8.7891 -8.7891 -8.7311 -8.7311 -3.2677 -3.2677 0.8680 0.8680 1.3243 1.3243 1.9780 1.9780 2.2316 2.2316 2.8234 2.8234 3.1927 3.1927 4.8585 4.8585 5.0831 5.0831 5.3933 5.3933 5.5625 5.5625 5.9382 5.9382 6.2319 6.2319 6.6091 6.6091 6.7119 6.7119 7.0055 7.0055 7.4878 7.4878 7.6576 7.6576 8.2445 8.2445 8.4538 8.4538 8.9363 8.9363 10.1874 10.1874 10.5649 10.5649 12.8122 12.8122 13.8666 13.8666 15.6593 15.6593 17.7335 17.7335 18.0114 18.0114 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 0.0102 0.0102 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 ( 4843 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5481 -38.5481 -12.8256 -12.8256 -11.0967 -11.0967 -10.1909 -10.1909 -9.4934 -9.4934 -8.7940 -8.7940 -8.6896 -8.6896 -2.4469 -2.4469 0.1053 0.1053 1.5703 1.5703 2.2532 2.2532 2.3388 2.3388 2.6992 2.6992 3.5245 3.5245 4.6268 4.6268 4.8431 4.8431 5.5404 5.5404 5.5526 5.5526 5.6270 5.6270 6.2840 6.2840 6.3524 6.3524 6.7385 6.7385 6.9553 6.9553 7.2868 7.2868 7.8530 7.8530 8.4177 8.4177 8.5302 8.5302 8.7602 8.7602 9.9427 9.9427 10.3348 10.3348 12.8412 12.8412 13.6791 13.6791 16.5141 16.5141 16.9384 16.9384 17.8494 17.8494 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 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 0.2068 ( 4838 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.7933 -12.7933 -11.0664 -11.0664 -10.1758 -10.1758 -9.5670 -9.5670 -8.8459 -8.8459 -8.7009 -8.7009 -2.4290 -2.4290 0.1673 0.1673 1.4673 1.4673 2.1284 2.1284 2.4401 2.4401 2.8083 2.8083 3.6177 3.6177 4.5831 4.5831 4.9217 4.9217 5.2375 5.2375 5.6460 5.6460 6.0362 6.0362 6.1035 6.1035 6.4134 6.4134 6.7501 6.7501 7.0145 7.0145 7.3717 7.3717 7.5067 7.5067 8.3649 8.3649 8.5425 8.5425 8.8309 8.8309 9.9100 9.9100 10.3127 10.3127 13.0661 13.0661 13.6489 13.6489 16.4675 16.4675 17.0193 17.0193 17.7218 17.7218 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 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 0.4136 ( 4842 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.7387 -12.7387 -11.0141 -11.0141 -10.1510 -10.1510 -9.6878 -9.6878 -8.9304 -8.9304 -8.7211 -8.7211 -2.3996 -2.3996 0.2710 0.2710 1.3069 1.3069 1.9461 1.9461 2.5703 2.5703 3.1100 3.1100 3.6111 3.6111 4.5635 4.5635 5.0827 5.0827 5.3638 5.3638 5.5126 5.5126 5.8501 5.8501 6.3578 6.3578 6.4932 6.4932 6.6527 6.6527 6.9414 6.9414 7.3336 7.3336 7.5561 7.5561 8.1655 8.1655 8.4285 8.4285 8.9774 8.9774 9.8321 9.8321 10.3809 10.3809 13.2782 13.2782 13.6517 13.6517 16.4031 16.4031 16.9482 16.9482 17.8609 17.8609 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 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 ( 4824 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5481 -38.5481 -12.4701 -12.4701 -11.5967 -11.5967 -10.2291 -10.2291 -9.3786 -9.3786 -8.8835 -8.8835 -8.7093 -8.7093 -1.9005 -1.9005 -0.0617 -0.0617 1.7084 1.7084 2.3671 2.3671 2.4307 2.4307 2.7691 2.7691 3.2213 3.2213 4.4665 4.4665 4.8072 4.8072 5.2741 5.2741 5.5591 5.5591 5.6119 5.6119 6.0999 6.0999 6.6319 6.6319 6.7258 6.7258 6.8626 6.8626 7.4815 7.4815 7.6795 7.6795 8.1920 8.1920 8.4944 8.4944 8.7046 8.7046 9.9884 9.9884 10.6067 10.6067 13.2940 13.2940 13.7413 13.7413 16.7172 16.7172 17.0907 17.0908 17.3927 17.3927 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 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 0.2068 ( 4854 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.4461 -12.4461 -11.5591 -11.5591 -10.2183 -10.2183 -9.4269 -9.4269 -8.9578 -8.9578 -8.7129 -8.7129 -1.8782 -1.8782 -0.0916 -0.0916 1.5391 1.5391 2.3706 2.3706 2.6291 2.6291 2.9040 2.9040 3.0215 3.0215 4.6569 4.6569 4.8892 4.8892 5.4943 5.4943 5.5121 5.5121 5.7140 5.7140 6.0132 6.0132 6.4987 6.4987 6.7255 6.7255 6.9254 6.9254 7.4189 7.4189 7.5122 7.5122 8.3022 8.3022 8.4499 8.4499 8.8010 8.8010 10.1298 10.1298 10.2511 10.2511 13.4357 13.4357 13.5476 13.5476 16.6625 16.6625 17.0320 17.0320 17.3057 17.3057 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 0.4153 0.4153 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4136 ( 4846 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.4060 -12.4060 -11.4944 -11.4944 -10.2004 -10.2004 -9.5061 -9.5061 -9.0789 -9.0789 -8.7209 -8.7209 -1.8412 -1.8412 -0.1330 -0.1330 1.2935 1.2935 2.4204 2.4204 2.7696 2.7696 2.9524 2.9524 3.1484 3.1484 4.7738 4.7738 5.0335 5.0335 5.2893 5.2893 5.6435 5.6435 5.9453 5.9453 6.0502 6.0502 6.4868 6.4868 6.8526 6.8526 6.8913 6.8913 7.4435 7.4435 7.4500 7.4500 8.1070 8.1070 8.3534 8.3534 8.9871 8.9871 9.7653 9.7653 10.2407 10.2407 13.2930 13.2930 13.6180 13.6180 16.5689 16.5689 16.8170 16.8170 17.7705 17.7705 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 0.0002 0.0002 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 ( 4857 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5481 -38.5481 -12.9446 -12.9446 -10.8783 -10.8783 -10.2018 -10.2018 -9.5416 -9.5416 -8.7997 -8.7997 -8.6314 -8.6314 -2.6752 -2.6752 0.1323 0.1323 1.5306 1.5306 2.1263 2.1263 2.3410 2.3410 2.6836 2.6836 3.8662 3.8662 4.1504 4.1504 5.1062 5.1062 5.5288 5.5288 5.6921 5.6921 5.9608 5.9608 6.1171 6.1171 6.3758 6.3758 6.6226 6.6226 6.9877 6.9877 7.3260 7.3260 7.8680 7.8680 8.4923 8.4923 8.5449 8.5449 8.7825 8.7825 10.0089 10.0089 10.1393 10.1393 12.6074 12.6074 13.6289 13.6289 16.3262 16.3262 16.9787 16.9787 18.0530 18.0530 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 0.9998 0.9998 0.2607 0.2607 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 0.2068 ( 4833 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.9110 -12.9110 -10.8621 -10.8621 -10.1767 -10.1767 -9.6271 -9.6271 -8.8196 -8.8196 -8.6512 -8.6512 -2.6569 -2.6569 0.2426 0.2426 1.3832 1.3832 2.0088 2.0088 2.3282 2.3282 2.7789 2.7789 3.7491 3.7491 4.3269 4.3269 4.9152 4.9152 5.6111 5.6111 5.6773 5.6773 6.2095 6.2095 6.3658 6.3658 6.5003 6.5003 6.7309 6.7309 6.9191 6.9191 7.4524 7.4524 7.5011 7.5011 8.4086 8.4086 8.5941 8.5941 8.8180 8.8180 9.7642 9.7642 10.1095 10.1095 12.9608 12.9608 13.6841 13.6841 15.9955 15.9955 17.0628 17.0628 17.8166 17.8167 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 0.7592 0.7592 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 0.4136 ( 4833 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.8522 -12.8522 -10.8149 -10.8149 -10.1404 -10.1404 -9.7578 -9.7578 -8.8919 -8.8919 -8.6936 -8.6936 -2.6293 -2.6293 0.4293 0.4293 1.3075 1.3075 1.8380 1.8380 2.4234 2.4234 2.9576 2.9576 3.7403 3.7403 4.3896 4.3896 5.3231 5.3231 5.4314 5.4314 5.7833 5.7833 5.8507 5.8507 6.2678 6.2678 6.5125 6.5125 6.6403 6.6403 6.8828 6.8828 7.2268 7.2268 7.7053 7.7053 8.2424 8.2424 8.4508 8.4508 8.9811 8.9811 10.0241 10.0241 10.1489 10.1489 13.2371 13.2371 13.7244 13.7244 16.0643 16.0643 16.9511 16.9511 17.7928 17.7929 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 0.9994 0.9994 0.1491 0.1491 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 ( 4841 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5481 -38.5481 -12.4926 -12.4926 -11.5280 -11.5280 -10.3027 -10.3027 -9.3682 -9.3682 -8.9693 -8.9693 -8.6043 -8.6043 -1.8197 -1.8197 -0.2073 -0.2073 1.6830 1.6830 2.1709 2.1709 2.5083 2.5083 2.9256 2.9256 3.4922 3.4922 4.3060 4.3060 4.5388 4.5388 5.3520 5.3520 5.5196 5.5196 5.9609 5.9609 6.0378 6.0378 6.4762 6.4762 6.6517 6.6517 7.0528 7.0528 7.3631 7.3631 7.7260 7.7260 8.2946 8.2946 8.4308 8.4308 8.6577 8.6577 10.1339 10.1339 10.4909 10.4909 13.3037 13.3037 13.7306 13.7306 16.3513 16.3513 16.9739 16.9739 17.0961 17.0961 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 0.3450 0.3450 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 0.2068 ( 4837 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.4677 -12.4677 -11.5065 -11.5065 -10.2912 -10.2912 -9.4207 -9.4207 -9.0039 -9.0039 -8.6069 -8.6069 -1.8045 -1.8045 -0.1881 -0.1881 1.4769 1.4769 1.9277 1.9277 2.4197 2.4197 2.9315 2.9315 3.5675 3.5675 4.3671 4.3671 4.7856 4.7856 5.4470 5.4470 5.8132 5.8132 6.0306 6.0306 6.2827 6.2827 6.6655 6.6655 6.7114 6.7114 7.0300 7.0300 7.4496 7.4496 7.4972 7.4972 8.3220 8.3220 8.4971 8.4971 8.7599 8.7599 9.7838 9.7838 10.0517 10.0517 13.4635 13.4635 13.6439 13.6439 16.1430 16.1430 16.5168 16.5168 17.0211 17.0211 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 0.9955 0.9955 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 0.4136 ( 4853 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.4210 -12.4210 -11.4562 -11.4562 -10.2490 -10.2490 -9.5141 -9.5141 -9.0882 -9.0882 -8.6640 -8.6640 -1.7906 -1.7906 -0.2001 -0.2001 1.4018 1.4018 1.9119 1.9119 2.6603 2.6603 2.9630 2.9630 3.5629 3.5629 4.3832 4.3832 4.9084 4.9084 5.7961 5.7961 5.8748 5.8748 5.9771 5.9771 6.2306 6.2306 6.5570 6.5570 6.7356 6.7356 6.8787 6.8787 7.3611 7.3611 7.5898 7.5898 8.1366 8.1366 8.3844 8.3844 8.9615 8.9615 9.7144 9.7144 9.9766 9.9766 13.3814 13.3814 13.5542 13.5542 16.3858 16.3858 16.5263 16.5263 17.2696 17.2696 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 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 ( 4815 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5481 -38.5481 -12.0256 -12.0256 -12.0188 -12.0188 -10.3945 -10.3945 -9.1838 -9.1838 -9.1830 -9.1830 -8.5425 -8.5425 -0.9637 -0.9637 -0.9560 -0.9560 1.8780 1.8780 1.9139 1.9139 2.5158 2.5158 3.5580 3.5580 3.5582 3.5582 3.7832 3.7832 4.3139 4.3139 5.4545 5.4545 5.4620 5.4620 5.5865 5.5865 6.3525 6.3525 6.5772 6.5772 6.5841 6.5841 7.3203 7.3203 7.3630 7.3630 7.5395 7.5395 8.2836 8.2836 8.3177 8.3177 8.5451 8.5451 10.4051 10.4051 10.4269 10.4269 13.6287 13.6287 13.6322 13.6322 16.4068 16.4068 16.4682 16.4682 16.9298 16.9298 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 0.0000 0.0000 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 0.2068 ( 4836 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.0073 -12.0073 -11.9990 -11.9990 -10.3823 -10.3823 -9.2168 -9.2168 -9.2146 -9.2146 -8.5475 -8.5475 -0.9528 -0.9528 -0.9422 -0.9422 1.6460 1.6460 1.6881 1.6881 2.1208 2.1208 3.6871 3.6871 3.6902 3.6902 3.8046 3.8046 4.5322 4.5322 5.6440 5.6440 5.6755 5.6755 6.1720 6.1720 6.3272 6.3272 6.7947 6.7947 6.8050 6.8050 7.1451 7.1451 7.4881 7.4881 7.5251 7.5251 8.2615 8.2615 8.4478 8.4478 8.7099 8.7099 9.8192 9.8192 9.8387 9.8387 13.5973 13.5973 13.6004 13.6004 16.2597 16.2597 16.2935 16.2935 16.3873 16.3873 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 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 0.4136 ( 4872 PWs) bands (ev): -74.2089 -74.2089 -43.0244 -43.0244 -38.5607 -38.5607 -38.5483 -38.5483 -11.9649 -11.9649 -11.9556 -11.9556 -10.3205 -10.3205 -9.2973 -9.2973 -9.2937 -9.2937 -8.6330 -8.6330 -0.9781 -0.9781 -0.9675 -0.9675 1.7382 1.7382 1.7783 1.7783 2.1464 2.1464 3.6661 3.6661 3.6744 3.6744 3.8437 3.8437 4.5269 4.5269 5.9960 5.9960 6.0250 6.0250 6.2541 6.2541 6.3814 6.3814 6.6658 6.6658 6.6858 6.6858 6.8132 6.8132 7.5252 7.5252 7.5299 7.5299 8.0788 8.0788 8.3398 8.3398 8.9320 8.9320 9.6879 9.6879 9.7179 9.7179 13.4206 13.4206 13.4231 13.4231 16.2545 16.2545 16.6625 16.6625 16.7642 16.7642 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 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 0.2068 ( 4833 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.9094 -12.9094 -10.8426 -10.8426 -10.1838 -10.1838 -9.6177 -9.6177 -8.8581 -8.8581 -8.6593 -8.6593 -2.6594 -2.6594 0.2364 0.2364 1.5132 1.5132 2.0596 2.0596 2.4939 2.4939 2.7983 2.7983 3.9759 3.9759 4.1437 4.1437 5.3163 5.3163 5.4422 5.4422 5.4583 5.4583 5.5838 5.5838 5.9348 5.9348 6.3780 6.3780 6.9284 6.9284 7.2135 7.2135 7.2502 7.2502 7.5455 7.5455 8.3204 8.3204 8.5628 8.5628 8.8337 8.8337 9.9251 9.9251 10.5338 10.5338 12.7863 12.7863 13.6395 13.6395 16.6770 16.6770 16.9973 16.9973 18.1683 18.1683 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 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 0.4136 ( 4833 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.8512 -12.8512 -10.8020 -10.8020 -10.1455 -10.1455 -9.7526 -9.7526 -8.9165 -8.9165 -8.6972 -8.6972 -2.6308 -2.6308 0.4077 0.4077 1.3705 1.3705 1.8832 1.8832 2.5554 2.5554 3.0405 3.0405 3.8889 3.8889 4.3291 4.3291 5.0925 5.0925 5.1360 5.1360 5.7132 5.7132 5.7399 5.7399 6.2380 6.2380 6.4142 6.4142 6.8705 6.8705 6.9056 6.9056 7.4718 7.4718 7.5355 7.5355 8.1181 8.1181 8.4396 8.4396 8.9453 8.9453 9.8646 9.8646 10.6093 10.6093 13.1569 13.1569 13.6683 13.6683 16.3429 16.3429 17.2885 17.2885 18.0167 18.0168 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 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 0.2068 ( 4837 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.4631 -12.4631 -11.4928 -11.4928 -10.2694 -10.2694 -9.4266 -9.4266 -9.0285 -9.0285 -8.6615 -8.6615 -1.8155 -1.8155 -0.2353 -0.2353 1.7423 1.7423 2.3228 2.3228 2.8288 2.8288 2.9710 2.9710 3.4639 3.4639 4.3179 4.3179 4.6523 4.6523 5.1762 5.1762 5.3943 5.3943 5.5121 5.5121 5.9078 5.9078 6.6570 6.6570 6.8354 6.8354 6.9841 6.9841 7.4002 7.4002 7.5113 7.5113 8.1980 8.1980 8.3661 8.3661 8.7563 8.7563 10.3189 10.3189 10.5706 10.5706 13.2551 13.2551 13.5504 13.5504 16.9326 16.9326 17.2531 17.2531 17.5429 17.5429 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 0.0000 0.0000 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 0.4136 ( 4853 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -12.4181 -12.4181 -11.4472 -11.4472 -10.2346 -10.2346 -9.5182 -9.5182 -9.1041 -9.1041 -8.6978 -8.6978 -1.7979 -1.7979 -0.2321 -0.2321 1.5442 1.5442 2.1249 2.1249 2.9492 2.9492 3.0589 3.0589 3.5068 3.5068 4.3703 4.3703 4.7882 4.7882 5.1865 5.1865 5.5972 5.5972 5.8192 5.8192 6.1744 6.1744 6.5682 6.5682 6.8360 6.8360 7.0036 7.0036 7.3964 7.3964 7.4212 7.4212 8.0729 8.0729 8.3190 8.3190 8.9689 8.9689 9.8635 9.8635 10.4071 10.4071 13.3080 13.3080 13.4657 13.4657 16.8754 16.8754 16.9939 16.9939 17.7333 17.7333 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 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 0.2068 ( 4836 PWs) bands (ev): -74.2089 -74.2089 -43.0243 -43.0243 -38.5607 -38.5607 -38.5482 -38.5482 -11.9958 -11.9958 -11.9889 -11.9889 -10.3417 -10.3417 -9.2428 -9.2428 -9.2415 -9.2415 -8.6232 -8.6232 -0.9957 -0.9957 -0.9897 -0.9897 2.1554 2.1554 2.1821 2.1821 2.8592 2.8592 3.5168 3.5168 3.5269 3.5269 3.8135 3.8135 4.2794 4.2794 5.0972 5.0972 5.1929 5.1929 5.2163 5.2163 6.2963 6.2963 6.8705 6.8705 6.8740 6.8740 7.1495 7.1495 7.1609 7.1609 7.5159 7.5159 8.0860 8.0860 8.2131 8.2131 8.6718 8.6718 10.6046 10.6046 10.6271 10.6271 13.4068 13.4068 13.4097 13.4097 17.0147 17.0147 17.0912 17.0912 17.5706 17.5706 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 0.0000 0.0000 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 0.4136 ( 4872 PWs) bands (ev): -74.2089 -74.2089 -43.0244 -43.0244 -38.5607 -38.5607 -38.5483 -38.5483 -11.9575 -11.9575 -11.9491 -11.9491 -10.2930 -10.2930 -9.3128 -9.3128 -9.3113 -9.3113 -8.6820 -8.6820 -1.0041 -1.0041 -0.9963 -0.9963 2.0358 2.0358 2.0667 2.0667 2.5454 2.5454 3.5852 3.5852 3.6011 3.6011 3.8515 3.8515 4.3660 4.3660 5.6125 5.6125 5.6185 5.6185 5.6648 5.6648 6.2347 6.2347 6.7154 6.7154 6.7331 6.7331 7.1182 7.1182 7.3746 7.3746 7.3805 7.3805 8.0142 8.0142 8.2000 8.2000 8.9573 8.9573 10.1619 10.1619 10.1671 10.1671 13.3229 13.3229 13.3333 13.3333 16.9772 16.9772 17.1634 17.1634 17.2757 17.2757 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 0.0631 0.0631 0.0437 0.0437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1252 ev ! total energy = -494.47487375 Ry Harris-Foulkes estimate = -494.47487376 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.69936720 Ry hartree contribution = 127.69156567 Ry xc contribution = -98.99412560 Ry ewald contribution = -346.47266999 Ry smearing contrib. (-TS) = -0.00027663 Ry convergence has been achieved in 15 iterations Writing output data file As2PdO6.save init_run : 1.76s CPU 1.87s WALL ( 1 calls) electrons : 74.34s CPU 76.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.37s CPU 1.40s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 63.25s CPU 64.23s WALL ( 15 calls) sum_band : 9.94s CPU 10.57s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.10s WALL ( 16 calls) newd : 0.98s CPU 1.58s WALL ( 16 calls) mix_rho : 0.06s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.19s WALL ( 837 calls) cegterg : 61.78s CPU 62.52s WALL ( 405 calls) Called by sum_band: sum_band:bec : 0.79s CPU 0.80s WALL ( 405 calls) addusdens : 0.76s CPU 1.23s WALL ( 15 calls) Called by *egterg: h_psi : 39.10s CPU 39.62s WALL ( 1709 calls) s_psi : 1.72s CPU 1.74s WALL ( 1709 calls) g_psi : 0.05s CPU 0.08s WALL ( 1277 calls) cdiaghg : 15.73s CPU 15.85s WALL ( 1682 calls) cegterg:over : 2.16s CPU 2.22s WALL ( 1277 calls) cegterg:upda : 1.69s CPU 1.71s WALL ( 1277 calls) cegterg:last : 0.63s CPU 0.62s WALL ( 405 calls) cdiaghg:chol : 1.01s CPU 0.93s WALL ( 1682 calls) cdiaghg:inve : 0.64s CPU 0.60s WALL ( 1682 calls) cdiaghg:para : 1.02s CPU 1.08s WALL ( 3364 calls) Called by h_psi: h_psi:vloc : 34.51s CPU 35.01s WALL ( 1709 calls) h_psi:vnl : 4.41s CPU 4.44s WALL ( 1709 calls) add_vuspsi : 1.95s CPU 1.99s WALL ( 1709 calls) General routines calbec : 3.30s CPU 3.32s WALL ( 2114 calls) fft : 0.21s CPU 0.23s WALL ( 480 calls) ffts : 0.02s CPU 0.03s WALL ( 124 calls) fftw : 37.97s CPU 38.60s WALL ( 379292 calls) interpolate : 0.07s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 12.08s CPU 12.41s WALL ( 379896 calls) PWSCF : 1m19.56s CPU 1m23.03s WALL This run was terminated on: 20:30:38 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=