Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:26:40 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 92 53 14 5628 2479 362 Max 93 54 16 5635 2500 369 Sum 3327 1927 535 202701 89611 13155 bravais-lattice index = 14 lattice parameter (alat) = 9.4919 a.u. unit-cell volume = 2058.8446 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.491905 celldm(2)= 1.434211 celldm(3)= 1.678612 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.434211 0.000000 ) a(3) = ( 0.000000 0.000000 1.678612 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.697247 -0.000000 ) b(3) = ( 0.000000 0.000000 0.595730 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7171057 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8393060 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7171057 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8393060 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7171057 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8393060 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7171057 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8393060 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1985768), wk = 0.0333333 k( 3) = ( 0.0000000 0.1743118 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1743118 0.1985768), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3486237 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3486237 0.1985768), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1985768), wk = 0.0666667 k( 9) = ( 0.2000000 0.1743118 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1743118 0.1985768), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3486237 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3486237 0.1985768), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1985768), wk = 0.0666667 k( 15) = ( 0.4000000 0.1743118 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1743118 0.1985768), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3486237 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3486237 0.1985768), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 202701 G-vectors FFT dimensions: ( 60, 80, 96) Smooth grid: 89611 G-vectors FFT dimensions: ( 45, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 632, 164) NL pseudopotentials 2.01 Mb ( 316, 416) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5630) G-vector shells 0.02 Mb ( 2721) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.33 Mb ( 632, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.08 Mb ( 416, 2, 164) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 135.99844, renormalised to 136.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 33.8 secs total energy = -654.47215615 Ry Harris-Foulkes estimate = -658.82723734 Ry estimated scf accuracy < 5.95934310 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 3.8 total cpu time spent up to now is 58.0 secs total energy = -655.79457876 Ry Harris-Foulkes estimate = -658.86030733 Ry estimated scf accuracy < 6.34484257 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 70.3 secs total energy = -656.24940591 Ry Harris-Foulkes estimate = -656.48368436 Ry estimated scf accuracy < 0.70956053 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 4.2 total cpu time spent up to now is 96.6 secs total energy = -657.18203552 Ry Harris-Foulkes estimate = -657.26368451 Ry estimated scf accuracy < 0.46305987 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 1.1 total cpu time spent up to now is 109.1 secs total energy = -657.12944544 Ry Harris-Foulkes estimate = -657.18994986 Ry estimated scf accuracy < 0.29601173 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 122.4 secs total energy = -657.10320625 Ry Harris-Foulkes estimate = -657.13867851 Ry estimated scf accuracy < 0.15903715 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 3.9 total cpu time spent up to now is 141.1 secs total energy = -657.13360986 Ry Harris-Foulkes estimate = -657.13474540 Ry estimated scf accuracy < 0.01517081 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.12E-05, avg # of iterations = 3.7 total cpu time spent up to now is 156.7 secs total energy = -657.13393427 Ry Harris-Foulkes estimate = -657.13490952 Ry estimated scf accuracy < 0.01152004 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-06, avg # of iterations = 1.4 total cpu time spent up to now is 169.4 secs total energy = -657.13186818 Ry Harris-Foulkes estimate = -657.13417115 Ry estimated scf accuracy < 0.00848063 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-06, avg # of iterations = 1.7 total cpu time spent up to now is 182.3 secs total energy = -657.13208063 Ry Harris-Foulkes estimate = -657.13241200 Ry estimated scf accuracy < 0.00277233 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 6.3 total cpu time spent up to now is 207.1 secs total energy = -657.13278286 Ry Harris-Foulkes estimate = -657.13276695 Ry estimated scf accuracy < 0.00062120 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 1.4 total cpu time spent up to now is 219.9 secs total energy = -657.13250735 Ry Harris-Foulkes estimate = -657.13279412 Ry estimated scf accuracy < 0.00064268 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 3.4 total cpu time spent up to now is 236.8 secs total energy = -657.13266826 Ry Harris-Foulkes estimate = -657.13263819 Ry estimated scf accuracy < 0.00008877 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 2.5 total cpu time spent up to now is 251.0 secs total energy = -657.13264643 Ry Harris-Foulkes estimate = -657.13267751 Ry estimated scf accuracy < 0.00018127 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 1.1 total cpu time spent up to now is 263.6 secs total energy = -657.13262987 Ry Harris-Foulkes estimate = -657.13265035 Ry estimated scf accuracy < 0.00010911 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 1.5 total cpu time spent up to now is 276.2 secs total energy = -657.13262760 Ry Harris-Foulkes estimate = -657.13263412 Ry estimated scf accuracy < 0.00005598 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 288.5 secs total energy = -657.13262778 Ry Harris-Foulkes estimate = -657.13262951 Ry estimated scf accuracy < 0.00003962 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 1.0 total cpu time spent up to now is 300.8 secs total energy = -657.13262476 Ry Harris-Foulkes estimate = -657.13262885 Ry estimated scf accuracy < 0.00003227 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 1.2 total cpu time spent up to now is 313.4 secs total energy = -657.13261653 Ry Harris-Foulkes estimate = -657.13262605 Ry estimated scf accuracy < 0.00001962 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 3.0 total cpu time spent up to now is 335.4 secs total energy = -657.13262239 Ry Harris-Foulkes estimate = -657.13262563 Ry estimated scf accuracy < 0.00000820 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-09, avg # of iterations = 1.1 total cpu time spent up to now is 347.6 secs total energy = -657.13262242 Ry Harris-Foulkes estimate = -657.13262289 Ry estimated scf accuracy < 0.00000196 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 4.0 total cpu time spent up to now is 369.3 secs total energy = -657.13262347 Ry Harris-Foulkes estimate = -657.13262350 Ry estimated scf accuracy < 0.00000036 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 381.5 secs total energy = -657.13262338 Ry Harris-Foulkes estimate = -657.13262347 Ry estimated scf accuracy < 0.00000030 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 2.6 total cpu time spent up to now is 396.7 secs total energy = -657.13262342 Ry Harris-Foulkes estimate = -657.13262343 Ry estimated scf accuracy < 0.00000011 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-11, avg # of iterations = 2.0 total cpu time spent up to now is 410.1 secs total energy = -657.13262341 Ry Harris-Foulkes estimate = -657.13262342 Ry estimated scf accuracy < 0.00000007 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-11, avg # of iterations = 1.2 total cpu time spent up to now is 423.4 secs total energy = -657.13262340 Ry Harris-Foulkes estimate = -657.13262341 Ry estimated scf accuracy < 0.00000003 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 3.4 total cpu time spent up to now is 444.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11151 PWs) bands (ev): -17.5808 -17.5808 -17.3901 -17.3901 -17.0059 -17.0059 -16.9760 -16.9760 -15.6841 -15.6841 -15.6437 -15.6437 -14.7113 -14.7113 -14.6921 -14.6921 -14.6610 -14.6610 -14.6495 -14.6495 -14.6444 -14.6444 -14.6396 -14.6396 -13.8994 -13.8994 -13.8817 -13.8817 -13.7965 -13.7965 -13.6276 -13.6276 -8.1928 -8.1928 -8.0750 -8.0750 -7.0504 -7.0504 -7.0015 -7.0015 -4.5000 -4.5000 -4.1784 -4.1784 -3.0476 -3.0476 -2.9589 -2.9589 -2.6179 -2.6179 -2.2653 -2.2653 -2.2528 -2.2528 -2.0261 -2.0261 -1.9773 -1.9773 -1.6609 -1.6609 -1.3836 -1.3836 -1.2235 -1.2235 -1.0504 -1.0504 -0.8819 -0.8819 -0.6599 -0.6599 -0.4663 -0.4663 -0.1333 -0.1333 -0.0955 -0.0955 -0.0317 -0.0317 0.3265 0.3265 0.5340 0.5340 0.6517 0.6517 0.7480 0.7480 0.7883 0.7883 1.1299 1.1299 1.3451 1.3451 1.3596 1.3596 1.5805 1.5805 1.7174 1.7174 1.8833 1.8833 1.9330 1.9330 2.1391 2.1391 2.3227 2.3227 2.3228 2.3228 2.4747 2.4747 2.4871 2.4871 2.6192 2.6192 2.6314 2.6314 2.9359 2.9359 2.9542 2.9542 3.0447 3.0447 3.3545 3.3545 3.4226 3.4226 3.5003 3.5003 3.5328 3.5328 3.6105 3.6105 3.6259 3.6259 3.8222 3.8222 8.9760 8.9760 9.1065 9.1065 9.1395 9.1395 9.3724 9.3724 9.5312 9.5312 9.7715 9.7715 9.8531 9.8531 9.9957 9.9957 10.2328 10.2328 10.2476 10.2476 10.4709 10.4709 10.6176 10.6176 11.8721 11.8721 12.8062 12.9339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11219 PWs) bands (ev): -17.5398 -17.5398 -17.4462 -17.4462 -16.9904 -16.9904 -16.9772 -16.9772 -15.6745 -15.6745 -15.6543 -15.6543 -14.6964 -14.6964 -14.6841 -14.6841 -14.6715 -14.6715 -14.6647 -14.6647 -14.6386 -14.6386 -14.6385 -14.6385 -13.9105 -13.9105 -13.8969 -13.8969 -13.7397 -13.7397 -13.6599 -13.6599 -8.1657 -8.1657 -8.1069 -8.1069 -7.0395 -7.0395 -7.0151 -7.0151 -4.4195 -4.4195 -4.2588 -4.2588 -3.0312 -3.0312 -2.9872 -2.9872 -2.5447 -2.5447 -2.3732 -2.3732 -2.1908 -2.1908 -2.0736 -2.0736 -1.8875 -1.8875 -1.7202 -1.7202 -1.3242 -1.3242 -1.2395 -1.2395 -1.0756 -1.0756 -0.8180 -0.8180 -0.6222 -0.6222 -0.3748 -0.3748 -0.3308 -0.3308 -0.1995 -0.1995 0.0690 0.0690 0.2373 0.2373 0.5090 0.5090 0.5356 0.5356 0.7669 0.7669 0.7810 0.7810 1.1931 1.1931 1.3057 1.3057 1.5250 1.5250 1.6041 1.6041 1.6660 1.6660 1.7240 1.7240 2.2209 2.2209 2.3046 2.3046 2.3267 2.3267 2.3921 2.3921 2.4612 2.4612 2.4785 2.4785 2.5528 2.5528 2.6191 2.6191 2.8943 2.8943 2.9056 2.9056 3.1606 3.1606 3.3085 3.3085 3.3704 3.3704 3.4572 3.4572 3.5093 3.5093 3.5231 3.5231 3.6630 3.6630 3.7713 3.7713 8.9908 8.9908 9.0544 9.0544 9.2103 9.2103 9.3603 9.3603 9.6339 9.6339 9.8379 9.8379 9.8758 9.8758 9.9911 9.9911 10.1171 10.1171 10.2515 10.2515 10.3506 10.3506 10.5000 10.5000 12.2351 12.2351 12.6034 12.6034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1743-0.0000 ( 11252 PWs) bands (ev): -17.5196 -17.5196 -17.3437 -17.3437 -17.1286 -17.1286 -17.0573 -17.0573 -15.5177 -15.5177 -15.4952 -15.4952 -14.8704 -14.8704 -14.7991 -14.7991 -14.6858 -14.6858 -14.6565 -14.6565 -14.6441 -14.6441 -14.6413 -14.6413 -13.8625 -13.8625 -13.8239 -13.8239 -13.8004 -13.8004 -13.6517 -13.6517 -8.0485 -8.0485 -7.9362 -7.9362 -7.2288 -7.2288 -7.2136 -7.2136 -4.2403 -4.2403 -4.0339 -4.0339 -3.2489 -3.2489 -3.1781 -3.1781 -2.5764 -2.5764 -2.3307 -2.3307 -2.2325 -2.2325 -2.0524 -2.0524 -1.9844 -1.9844 -1.7826 -1.7826 -1.3142 -1.3142 -1.2142 -1.2142 -0.8790 -0.8790 -0.7758 -0.7758 -0.4902 -0.4902 -0.3443 -0.3443 -0.1129 -0.1129 -0.0909 -0.0909 -0.0786 -0.0786 0.2647 0.2647 0.2880 0.2880 0.4445 0.4445 0.7617 0.7617 0.8594 0.8594 1.1639 1.1639 1.2562 1.2562 1.5793 1.5793 1.6054 1.6054 1.7487 1.7487 1.8403 1.8403 2.0066 2.0066 2.1145 2.1145 2.2392 2.2392 2.4229 2.4229 2.4367 2.4367 2.4601 2.4601 2.5831 2.5831 2.6590 2.6590 2.7243 2.7243 2.8318 2.8318 3.1566 3.1566 3.3570 3.3570 3.5111 3.5111 3.5360 3.5360 3.5461 3.5461 3.6108 3.6108 3.6587 3.6587 3.7903 3.7903 9.0134 9.0134 9.1096 9.1096 9.1367 9.1367 9.3032 9.3032 9.5351 9.5351 9.7721 9.7721 9.7914 9.7914 10.0589 10.0589 10.2191 10.2191 10.2729 10.2729 10.3987 10.3987 10.4359 10.4359 12.1231 12.1231 12.9128 12.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1743 0.1986 ( 11207 PWs) bands (ev): -17.4820 -17.4820 -17.3963 -17.3963 -17.1039 -17.1039 -17.0697 -17.0697 -15.5115 -15.5115 -15.5003 -15.5003 -14.8507 -14.8507 -14.8151 -14.8151 -14.6791 -14.6791 -14.6646 -14.6646 -14.6433 -14.6433 -14.6407 -14.6407 -13.8649 -13.8649 -13.8441 -13.8441 -13.7500 -13.7500 -13.6809 -13.6809 -8.0247 -8.0247 -7.9690 -7.9690 -7.2218 -7.2218 -7.2145 -7.2145 -4.1924 -4.1924 -4.0894 -4.0894 -3.2337 -3.2337 -3.1989 -3.1989 -2.5094 -2.5094 -2.3659 -2.3659 -2.2250 -2.2250 -2.1105 -2.1105 -1.8723 -1.8723 -1.7440 -1.7440 -1.3881 -1.3881 -1.2884 -1.2884 -0.8939 -0.8939 -0.7213 -0.7213 -0.4856 -0.4856 -0.2821 -0.2821 -0.2670 -0.2670 -0.1597 -0.1597 0.0149 0.0149 0.1818 0.1818 0.3588 0.3588 0.5828 0.5828 0.6124 0.6124 0.7758 0.7758 1.2243 1.2243 1.3134 1.3134 1.6110 1.6110 1.6335 1.6335 1.7032 1.7032 1.7116 1.7116 2.1575 2.1575 2.2215 2.2215 2.3239 2.3239 2.4165 2.4165 2.4416 2.4416 2.5137 2.5137 2.6050 2.6050 2.6081 2.6081 2.7020 2.7020 2.7827 2.7827 3.2158 3.2158 3.3013 3.3013 3.4878 3.4878 3.5101 3.5101 3.5359 3.5359 3.5430 3.5430 3.6609 3.6609 3.7515 3.7515 8.9317 8.9317 8.9948 8.9948 9.2809 9.2809 9.3588 9.3588 9.6600 9.6600 9.8188 9.8188 9.8941 9.8941 9.9311 9.9311 10.0463 10.0463 10.2274 10.2274 10.3664 10.3664 10.4933 10.4933 12.4314 12.4314 12.7391 12.7391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3486 0.0000 ( 11254 PWs) bands (ev): -17.3500 -17.3500 -17.3500 -17.3500 -17.2167 -17.2167 -17.2167 -17.2167 -15.1959 -15.1959 -15.1959 -15.1959 -15.1380 -15.1380 -15.1380 -15.1380 -14.6709 -14.6709 -14.6709 -14.6709 -14.6431 -14.6431 -14.6431 -14.6431 -13.8187 -13.8187 -13.8187 -13.8187 -13.7226 -13.7226 -13.7226 -13.7226 -7.6742 -7.6742 -7.6742 -7.6742 -7.5869 -7.5869 -7.5869 -7.5869 -3.7298 -3.7298 -3.7298 -3.7298 -3.6305 -3.6305 -3.6305 -3.6305 -2.4681 -2.4681 -2.4681 -2.4681 -2.1425 -2.1425 -2.1425 -2.1425 -1.9153 -1.9153 -1.9153 -1.9153 -1.2655 -1.2655 -1.2655 -1.2655 -0.6117 -0.6117 -0.6117 -0.6117 -0.3276 -0.3276 -0.3276 -0.3276 -0.1670 -0.1670 -0.1670 -0.1670 0.0464 0.0464 0.0464 0.0464 0.3160 0.3160 0.3160 0.3160 0.7018 0.7018 0.7018 0.7018 1.2666 1.2666 1.2666 1.2666 1.7074 1.7074 1.7074 1.7074 1.7182 1.7182 1.7182 1.7182 2.1225 2.1225 2.1225 2.1225 2.3173 2.3173 2.3173 2.3173 2.4293 2.4293 2.4293 2.4293 2.5973 2.5973 2.5973 2.5973 2.6653 2.6653 2.6653 2.6653 3.2847 3.2847 3.2847 3.2847 3.5162 3.5162 3.5162 3.5162 3.6591 3.6591 3.6591 3.6591 3.7068 3.7068 3.7068 3.7068 9.1181 9.1181 9.1181 9.1181 9.1519 9.1519 9.1519 9.1519 9.6211 9.6211 9.6211 9.6211 10.0130 10.0130 10.0130 10.0130 10.1925 10.1925 10.1925 10.1925 10.2843 10.2843 10.2843 10.2843 12.6955 12.6955 12.6955 12.6955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3486 0.1986 ( 11222 PWs) bands (ev): -17.3316 -17.3316 -17.3316 -17.3316 -17.2373 -17.2373 -17.2373 -17.2373 -15.1800 -15.1800 -15.1800 -15.1800 -15.1504 -15.1504 -15.1504 -15.1504 -14.6684 -14.6684 -14.6684 -14.6684 -14.6456 -14.6456 -14.6456 -14.6456 -13.8033 -13.8033 -13.8033 -13.8033 -13.7389 -13.7389 -13.7389 -13.7389 -7.6996 -7.6996 -7.6996 -7.6996 -7.5619 -7.5619 -7.5619 -7.5619 -3.7223 -3.7223 -3.7223 -3.7223 -3.6473 -3.6473 -3.6473 -3.6473 -2.4228 -2.4228 -2.4228 -2.4228 -2.1965 -2.1965 -2.1965 -2.1965 -1.8040 -1.8040 -1.8040 -1.8040 -1.3746 -1.3746 -1.3746 -1.3746 -0.6751 -0.6751 -0.6751 -0.6751 -0.3066 -0.3066 -0.3066 -0.3066 -0.1207 -0.1207 -0.1207 -0.1207 0.0076 0.0076 0.0076 0.0076 0.3982 0.3982 0.3982 0.3982 0.6456 0.6456 0.6456 0.6456 1.3054 1.3054 1.3054 1.3054 1.6718 1.6718 1.6718 1.6718 1.7099 1.7099 1.7099 1.7099 2.1175 2.1175 2.1175 2.1175 2.4303 2.4303 2.4303 2.4303 2.4693 2.4693 2.4693 2.4693 2.5577 2.5577 2.5577 2.5577 2.6472 2.6472 2.6472 2.6472 3.2758 3.2758 3.2758 3.2758 3.5383 3.5383 3.5383 3.5383 3.5920 3.5920 3.5920 3.5920 3.6912 3.6912 3.6912 3.6912 8.9176 8.9176 8.9176 8.9176 9.3445 9.3445 9.3445 9.3445 9.7573 9.7573 9.7573 9.7573 9.8707 9.8707 9.8707 9.8707 10.0811 10.0811 10.0811 10.0811 10.4362 10.4362 10.4362 10.4362 12.8245 12.8245 12.8245 12.8245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 11201 PWs) bands (ev): -17.4770 -17.4770 -17.2975 -17.2975 -16.9399 -16.9399 -16.9222 -16.9222 -15.7611 -15.7611 -15.7597 -15.7597 -14.9557 -14.9557 -14.9292 -14.9292 -14.7007 -14.7007 -14.6951 -14.6951 -14.6653 -14.6653 -14.6622 -14.6622 -13.8181 -13.8181 -13.7884 -13.7884 -13.7882 -13.7882 -13.6104 -13.6104 -7.8337 -7.8337 -7.7677 -7.7677 -6.8343 -6.8343 -6.7561 -6.7561 -4.5277 -4.5277 -4.3072 -4.3072 -3.0151 -3.0151 -2.9689 -2.9689 -2.8706 -2.8706 -2.6828 -2.6828 -2.3282 -2.3282 -2.2335 -2.2335 -1.8890 -1.8890 -1.6148 -1.6148 -1.5528 -1.5528 -1.3684 -1.3684 -1.2566 -1.2566 -0.8467 -0.8467 -0.5337 -0.5337 -0.3038 -0.3038 -0.0586 -0.0586 0.0794 0.0794 0.1630 0.1630 0.3794 0.3794 0.6111 0.6111 0.6341 0.6341 0.7914 0.7914 0.8504 0.8504 1.1502 1.1502 1.1960 1.1960 1.3290 1.3290 1.5986 1.5986 1.6029 1.6029 1.8432 1.8432 1.8910 1.8910 1.9008 1.9008 2.1367 2.1367 2.1497 2.1497 2.2870 2.2870 2.4200 2.4200 2.5368 2.5368 2.9190 2.9190 2.9545 2.9545 3.0445 3.0445 3.1513 3.1513 3.2806 3.2806 3.2982 3.2982 3.3837 3.3837 3.4051 3.4051 3.6035 3.6035 3.6815 3.6815 3.7108 3.7108 9.0518 9.0518 9.2499 9.2499 9.3140 9.3140 9.3834 9.3834 9.5125 9.5125 9.6600 9.6600 9.8670 9.8670 10.2762 10.2762 10.4145 10.4145 10.6711 10.6711 10.7306 10.7306 10.7978 10.7978 12.2713 12.2713 12.8805 12.8805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1986 ( 11198 PWs) bands (ev): -17.4381 -17.4381 -17.3498 -17.3498 -16.9286 -16.9286 -16.9212 -16.9212 -15.7609 -15.7609 -15.7598 -15.7598 -14.9497 -14.9497 -14.9363 -14.9363 -14.6909 -14.6909 -14.6873 -14.6873 -14.6724 -14.6724 -14.6713 -14.6713 -13.8267 -13.8267 -13.8047 -13.8047 -13.7272 -13.7272 -13.6454 -13.6454 -7.8189 -7.8189 -7.7858 -7.7858 -6.8147 -6.8147 -6.7754 -6.7754 -4.4758 -4.4758 -4.3649 -4.3649 -2.9979 -2.9979 -2.9518 -2.9518 -2.8648 -2.8648 -2.7583 -2.7583 -2.2994 -2.2994 -2.2426 -2.2426 -1.7855 -1.7855 -1.6507 -1.6507 -1.5539 -1.5539 -1.4830 -1.4830 -1.0883 -1.0883 -0.7411 -0.7411 -0.6907 -0.6907 -0.4317 -0.4317 0.0216 0.0216 0.1003 0.1003 0.1413 0.1413 0.2948 0.2948 0.6218 0.6218 0.6413 0.6413 0.7525 0.7525 0.8412 0.8412 1.1677 1.1677 1.2544 1.2544 1.3370 1.3370 1.6242 1.6242 1.6515 1.6515 1.6699 1.6699 1.8901 1.8901 1.9120 1.9120 2.2536 2.2536 2.2906 2.2906 2.2959 2.2959 2.4795 2.4795 2.5275 2.5275 2.7717 2.7717 2.9941 2.9941 3.0877 3.0877 3.1861 3.1861 3.2789 3.2789 3.3310 3.3310 3.3849 3.3849 3.4063 3.4063 3.5150 3.5150 3.5903 3.5903 3.6616 3.6616 9.1419 9.1419 9.2356 9.2356 9.3443 9.3443 9.4568 9.4568 9.5228 9.5228 9.7342 9.7342 9.8177 9.8177 10.1432 10.1432 10.4304 10.4304 10.5580 10.5580 10.7111 10.7111 10.7561 10.7561 12.4936 12.4936 12.7068 12.7068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1743-0.0000 ( 11207 PWs) bands (ev): -17.4200 -17.4200 -17.2548 -17.2548 -17.0572 -17.0572 -16.9926 -16.9926 -15.6351 -15.6351 -15.6124 -15.6124 -15.0789 -15.0789 -15.0465 -15.0465 -14.6917 -14.6917 -14.6841 -14.6841 -14.6642 -14.6642 -14.6612 -14.6612 -13.8157 -13.8157 -13.7913 -13.7913 -13.7454 -13.7454 -13.6272 -13.6272 -7.7068 -7.7068 -7.6443 -7.6443 -6.9918 -6.9918 -6.9622 -6.9622 -4.2826 -4.2826 -4.1605 -4.1605 -3.3501 -3.3501 -3.2473 -3.2473 -2.6907 -2.6907 -2.5087 -2.5087 -2.4058 -2.4058 -2.2342 -2.2342 -1.9166 -1.9166 -1.7360 -1.7360 -1.4972 -1.4972 -1.3477 -1.3477 -1.0692 -1.0692 -0.7316 -0.7316 -0.5478 -0.5478 -0.3205 -0.3205 -0.1189 -0.1189 0.0467 0.0467 0.1823 0.1823 0.3512 0.3512 0.4977 0.4977 0.6248 0.6248 0.8717 0.8717 0.8987 0.8987 1.0994 1.0994 1.1600 1.1600 1.4112 1.4112 1.6145 1.6145 1.6242 1.6242 1.7822 1.7822 1.8284 1.8284 1.9698 1.9698 2.1175 2.1175 2.1466 2.1466 2.2893 2.2893 2.3616 2.3616 2.6509 2.6509 2.8107 2.8107 2.9377 2.9377 2.9489 2.9489 3.1459 3.1459 3.3464 3.3464 3.3561 3.3561 3.4174 3.4174 3.4825 3.4825 3.5232 3.5232 3.6978 3.6978 3.7192 3.7192 9.0066 9.0066 9.1814 9.1814 9.3378 9.3378 9.3737 9.3737 9.5847 9.5847 9.6470 9.6470 9.9099 9.9099 10.2161 10.2161 10.3761 10.3761 10.5539 10.5539 10.6930 10.6930 10.8076 10.8076 12.4715 12.4715 13.0704 13.0704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1743 0.1986 ( 11211 PWs) bands (ev): -17.3844 -17.3844 -17.3037 -17.3037 -17.0351 -17.0351 -17.0039 -17.0039 -15.6289 -15.6289 -15.6176 -15.6176 -15.0704 -15.0704 -15.0541 -15.0541 -14.6869 -14.6869 -14.6773 -14.6773 -14.6726 -14.6726 -14.6638 -14.6638 -13.8101 -13.8101 -13.7810 -13.7810 -13.7285 -13.7285 -13.6597 -13.6597 -7.6943 -7.6943 -7.6630 -7.6630 -6.9817 -6.9817 -6.9665 -6.9665 -4.2576 -4.2576 -4.1955 -4.1955 -3.3261 -3.3261 -3.2739 -3.2739 -2.6472 -2.6472 -2.5563 -2.5563 -2.3606 -2.3606 -2.2759 -2.2759 -1.8101 -1.8101 -1.6980 -1.6980 -1.5558 -1.5558 -1.4584 -1.4584 -1.0184 -1.0184 -0.7823 -0.7823 -0.5874 -0.5874 -0.3705 -0.3705 -0.0009 -0.0009 0.1283 0.1283 0.1770 0.1770 0.3398 0.3398 0.4950 0.4950 0.6632 0.6632 0.7117 0.7117 0.8424 0.8424 1.1346 1.1346 1.2636 1.2636 1.3812 1.3812 1.5670 1.5670 1.6799 1.6799 1.7010 1.7010 1.8801 1.8801 1.8888 1.8888 2.2072 2.2072 2.2763 2.2763 2.2976 2.2976 2.4001 2.4001 2.6530 2.6530 2.7732 2.7732 2.8874 2.8874 2.9691 2.9691 3.2152 3.2152 3.3389 3.3389 3.3663 3.3663 3.3887 3.3887 3.4448 3.4448 3.5267 3.5267 3.6227 3.6227 3.6717 3.6717 9.1017 9.1017 9.1890 9.1890 9.3639 9.3639 9.4595 9.4595 9.5766 9.5766 9.7368 9.7368 9.7830 9.7830 10.0629 10.0629 10.3834 10.3834 10.4639 10.4639 10.7377 10.7377 10.8131 10.8131 12.6527 12.6527 12.8333 12.8333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3486 0.0000 ( 11214 PWs) bands (ev): -17.2629 -17.2629 -17.2618 -17.2618 -17.1389 -17.1389 -17.1377 -17.1377 -15.3581 -15.3581 -15.3561 -15.3561 -15.3142 -15.3142 -15.3121 -15.3121 -14.6849 -14.6849 -14.6822 -14.6822 -14.6619 -14.6619 -14.6595 -14.6595 -13.8023 -13.8023 -13.8008 -13.8008 -13.6773 -13.6773 -13.6755 -13.6755 -7.3751 -7.3751 -7.3725 -7.3725 -7.3299 -7.3299 -7.3279 -7.3279 -3.8260 -3.8260 -3.8195 -3.8195 -3.7417 -3.7417 -3.7310 -3.7310 -2.5278 -2.5278 -2.5203 -2.5203 -2.3389 -2.3389 -2.3237 -2.3237 -1.8861 -1.8861 -1.8785 -1.8785 -1.4010 -1.4010 -1.3945 -1.3945 -0.7669 -0.7669 -0.7640 -0.7640 -0.4312 -0.4312 -0.4263 -0.4263 -0.1728 -0.1728 -0.1658 -0.1658 0.4021 0.4021 0.4069 0.4069 0.5260 0.5260 0.5351 0.5351 0.7708 0.7708 0.7722 0.7722 1.1735 1.1735 1.1802 1.1802 1.5621 1.5621 1.5655 1.5655 1.6623 1.6623 1.6663 1.6663 1.8793 1.8793 1.8894 1.8894 2.0930 2.0930 2.0963 2.0963 2.4011 2.4011 2.4104 2.4104 2.6941 2.6941 2.6948 2.6948 2.8667 2.8667 2.8722 2.8722 3.2968 3.2968 3.3007 3.3007 3.3680 3.3680 3.3687 3.3687 3.5557 3.5557 3.5601 3.5601 3.7018 3.7018 3.7043 3.7043 9.0323 9.0323 9.0733 9.0733 9.3499 9.3499 9.3574 9.3574 9.6166 9.6166 9.6770 9.6770 10.0336 10.0336 10.0637 10.0637 10.3590 10.3590 10.4020 10.4020 10.7356 10.7356 10.7411 10.7411 12.8829 12.8829 12.8845 12.8845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3486 0.1986 ( 11224 PWs) bands (ev): -17.2449 -17.2449 -17.2441 -17.2441 -17.1586 -17.1586 -17.1577 -17.1577 -15.3489 -15.3489 -15.3473 -15.3473 -15.3214 -15.3214 -15.3197 -15.3197 -14.6800 -14.6800 -14.6778 -14.6778 -14.6657 -14.6657 -14.6637 -14.6637 -13.7801 -13.7801 -13.7789 -13.7789 -13.6993 -13.6993 -13.6979 -13.6979 -7.4043 -7.4043 -7.4036 -7.4036 -7.2987 -7.2987 -7.2984 -7.2984 -3.8229 -3.8229 -3.8190 -3.8190 -3.7487 -3.7487 -3.7429 -3.7429 -2.4864 -2.4864 -2.4788 -2.4788 -2.3715 -2.3715 -2.3599 -2.3599 -1.7903 -1.7903 -1.7861 -1.7861 -1.5045 -1.5045 -1.5017 -1.5017 -0.8801 -0.8801 -0.8791 -0.8791 -0.4075 -0.4075 -0.4050 -0.4050 0.0302 0.0302 0.0398 0.0398 0.3465 0.3465 0.3569 0.3569 0.5215 0.5215 0.5253 0.5253 0.7096 0.7096 0.7127 0.7127 1.2251 1.2251 1.2277 1.2277 1.4840 1.4840 1.4853 1.4853 1.6951 1.6951 1.6976 1.6976 1.8428 1.8428 1.8471 1.8471 2.2220 2.2220 2.2229 2.2229 2.3671 2.3671 2.3733 2.3733 2.6989 2.6989 2.7002 2.7002 2.8746 2.8746 2.8799 2.8799 3.2803 3.2803 3.2813 3.2813 3.3717 3.3717 3.3749 3.3749 3.5447 3.5447 3.5481 3.5481 3.6624 3.6624 3.6641 3.6641 9.1027 9.1027 9.1251 9.1251 9.4032 9.4032 9.4159 9.4159 9.6462 9.6462 9.6902 9.6902 9.8720 9.8720 9.8851 9.8851 10.3680 10.3680 10.3938 10.3938 10.7856 10.7856 10.7918 10.7918 12.9287 12.9287 12.9295 12.9295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 11218 PWs) bands (ev): -17.2053 -17.2053 -17.0662 -17.0662 -16.9351 -16.9351 -16.8834 -16.8834 -15.8178 -15.8178 -15.8034 -15.8034 -15.4762 -15.4762 -15.4580 -15.4580 -14.6963 -14.6963 -14.6890 -14.6890 -14.6878 -14.6878 -14.6730 -14.6730 -13.7692 -13.7692 -13.7626 -13.7626 -13.6740 -13.6740 -13.6122 -13.6122 -7.0899 -7.0899 -7.0233 -7.0233 -6.6356 -6.6356 -6.4745 -6.4745 -4.4086 -4.4086 -4.3649 -4.3649 -3.7295 -3.7295 -3.6902 -3.6902 -2.6992 -2.6992 -2.6775 -2.6775 -2.4854 -2.4854 -2.4331 -2.4331 -1.8346 -1.8346 -1.8083 -1.8083 -1.7831 -1.7831 -1.6550 -1.6550 -1.0608 -1.0608 -0.9001 -0.9001 -0.3734 -0.3734 -0.2630 -0.2630 -0.1242 -0.1242 0.2682 0.2682 0.4426 0.4426 0.5588 0.5588 0.5920 0.5920 0.6480 0.6480 0.9291 0.9291 0.9366 0.9366 1.1696 1.1696 1.1733 1.1733 1.2529 1.2529 1.3853 1.3853 1.4087 1.4087 1.4942 1.4942 1.5854 1.5854 1.6826 1.6826 2.1282 2.1282 2.1999 2.1999 2.2538 2.2538 2.3778 2.3778 2.5338 2.5338 2.6132 2.6132 3.0324 3.0324 3.0360 3.0360 3.0775 3.0775 3.1589 3.1589 3.3584 3.3584 3.4680 3.4680 3.4888 3.4888 3.5153 3.5153 3.6594 3.6594 3.6880 3.6880 8.8141 8.8141 9.1006 9.1006 9.5253 9.5253 9.6014 9.6014 9.7103 9.7103 9.7201 9.7201 9.8781 9.8781 10.0811 10.0811 11.3317 11.3317 11.3523 11.3523 11.4348 11.4348 11.4601 11.4601 12.9349 12.9349 12.9700 12.9700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1986 ( 11195 PWs) bands (ev): -17.1739 -17.1739 -17.1050 -17.1050 -16.9204 -16.9204 -16.8938 -16.8938 -15.8140 -15.8140 -15.8063 -15.8063 -15.4709 -15.4709 -15.4613 -15.4613 -14.6913 -14.6913 -14.6895 -14.6895 -14.6885 -14.6885 -14.6791 -14.6791 -13.7503 -13.7503 -13.7188 -13.7188 -13.7000 -13.7000 -13.6463 -13.6463 -7.0738 -7.0738 -7.0403 -7.0403 -6.5945 -6.5945 -6.5139 -6.5139 -4.4043 -4.4043 -4.3784 -4.3784 -3.7164 -3.7164 -3.6976 -3.6976 -2.7219 -2.7219 -2.7024 -2.7024 -2.4875 -2.4875 -2.4525 -2.4525 -1.7886 -1.7886 -1.7760 -1.7760 -1.7619 -1.7619 -1.6649 -1.6649 -0.9615 -0.9615 -0.7750 -0.7750 -0.6509 -0.6509 -0.4678 -0.4678 0.0297 0.0297 0.3694 0.3694 0.4356 0.4356 0.6451 0.6451 0.6516 0.6516 0.7355 0.7355 0.8254 0.8254 0.9219 0.9219 1.1853 1.1853 1.2066 1.2066 1.2428 1.2428 1.3176 1.3176 1.4031 1.4031 1.4552 1.4552 1.4958 1.4958 1.4998 1.4998 2.2125 2.2125 2.2412 2.2412 2.2521 2.2521 2.3473 2.3473 2.7170 2.7170 2.8487 2.8487 2.9510 2.9510 3.0990 3.0990 3.1066 3.1066 3.1568 3.1568 3.2158 3.2158 3.3640 3.3640 3.4844 3.4844 3.5027 3.5027 3.6338 3.6338 3.6432 3.6432 9.0371 9.0371 9.2349 9.2349 9.4184 9.4184 9.4738 9.4738 9.7433 9.7433 9.7709 9.7709 9.8296 9.8296 9.9818 9.9818 11.2979 11.2979 11.3552 11.3552 11.4521 11.4521 11.5009 11.5009 12.8057 12.8057 12.8659 12.8659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1743-0.0000 ( 11180 PWs) bands (ev): -17.1696 -17.1696 -17.0447 -17.0447 -16.9773 -16.9773 -16.9195 -16.9195 -15.7784 -15.7784 -15.7372 -15.7372 -15.5237 -15.5237 -15.5108 -15.5108 -14.6910 -14.6910 -14.6888 -14.6888 -14.6806 -14.6806 -14.6724 -14.6724 -13.7734 -13.7734 -13.7714 -13.7714 -13.6556 -13.6556 -13.6148 -13.6148 -7.0243 -7.0243 -6.9570 -6.9570 -6.7033 -6.7033 -6.5729 -6.5729 -4.3491 -4.3491 -4.2354 -4.2354 -3.8946 -3.8946 -3.7460 -3.7460 -2.6514 -2.6514 -2.6294 -2.6294 -2.5327 -2.5327 -2.4333 -2.4333 -1.8667 -1.8667 -1.8405 -1.8405 -1.7170 -1.7170 -1.6188 -1.6188 -0.9760 -0.9760 -0.8301 -0.8301 -0.3800 -0.3800 -0.3313 -0.3313 -0.1745 -0.1745 0.0601 0.0601 0.3748 0.3748 0.5526 0.5526 0.7347 0.7347 0.8493 0.8493 0.9474 0.9474 0.9619 0.9619 1.0436 1.0436 1.0818 1.0818 1.1913 1.1913 1.2849 1.2849 1.4704 1.4704 1.4873 1.4873 1.6730 1.6730 1.6833 1.6833 2.1626 2.1626 2.1763 2.1763 2.2215 2.2215 2.2375 2.2375 2.6873 2.6873 2.7656 2.7656 3.0056 3.0056 3.0513 3.0513 3.1263 3.1263 3.1644 3.1644 3.3694 3.3694 3.4054 3.4054 3.5187 3.5187 3.5374 3.5374 3.5691 3.5691 3.6903 3.6903 8.7887 8.7887 8.9958 8.9958 9.5865 9.5865 9.6375 9.6375 9.6956 9.6956 9.7416 9.7416 9.8795 9.8795 10.0412 10.0412 11.2075 11.2075 11.2500 11.2500 11.4450 11.4450 11.4913 11.4913 12.9551 12.9551 13.1153 13.1154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1743 0.1986 ( 11195 PWs) bands (ev): -17.1414 -17.1414 -17.0799 -17.0799 -16.9606 -16.9606 -16.9317 -16.9317 -15.7685 -15.7685 -15.7479 -15.7479 -15.5204 -15.5204 -15.5134 -15.5134 -14.6881 -14.6881 -14.6860 -14.6860 -14.6824 -14.6824 -14.6762 -14.6762 -13.7489 -13.7489 -13.7301 -13.7301 -13.6839 -13.6839 -13.6500 -13.6500 -7.0085 -7.0085 -6.9749 -6.9749 -6.6697 -6.6697 -6.6046 -6.6046 -4.3255 -4.3255 -4.2673 -4.2673 -3.8569 -3.8569 -3.7826 -3.7826 -2.6555 -2.6555 -2.6392 -2.6392 -2.5130 -2.5130 -2.4641 -2.4641 -1.8143 -1.8143 -1.7997 -1.7997 -1.7500 -1.7500 -1.6739 -1.6739 -0.9085 -0.9085 -0.7197 -0.7197 -0.6668 -0.6668 -0.4605 -0.4605 0.0344 0.0344 0.2868 0.2868 0.3674 0.3674 0.5938 0.5938 0.7226 0.7226 0.8045 0.8045 0.8588 0.8588 0.9670 0.9670 1.0415 1.0415 1.1210 1.1210 1.1958 1.1958 1.2655 1.2655 1.4395 1.4395 1.5027 1.5027 1.5428 1.5428 1.5778 1.5778 2.2041 2.2041 2.2235 2.2235 2.2386 2.2386 2.2727 2.2727 2.8092 2.8092 2.8742 2.8742 2.9891 2.9891 3.0595 3.0595 3.0948 3.0948 3.2099 3.2099 3.2726 3.2726 3.3667 3.3667 3.4587 3.4587 3.4902 3.4902 3.5967 3.5967 3.6536 3.6536 9.0347 9.0347 9.1797 9.1797 9.4651 9.4651 9.5275 9.5275 9.7068 9.7068 9.7482 9.7482 9.8057 9.8057 9.9217 9.9217 11.2346 11.2346 11.3056 11.3056 11.4128 11.4128 11.4815 11.4815 12.9050 12.9050 12.9642 12.9642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3486-0.0000 ( 11194 PWs) bands (ev): -17.0782 -17.0782 -17.0770 -17.0770 -16.9887 -16.9887 -16.9875 -16.9875 -15.6583 -15.6583 -15.6550 -15.6550 -15.6176 -15.6176 -15.6143 -15.6143 -14.6876 -14.6876 -14.6854 -14.6854 -14.6747 -14.6747 -14.6725 -14.6725 -13.7782 -13.7782 -13.7774 -13.7774 -13.6289 -13.6289 -13.6280 -13.6280 -6.8654 -6.8654 -6.8642 -6.8642 -6.7813 -6.7813 -6.7793 -6.7793 -4.1579 -4.1579 -4.1517 -4.1517 -3.9775 -3.9775 -3.9679 -3.9679 -2.5908 -2.5908 -2.5883 -2.5883 -2.5100 -2.5100 -2.5044 -2.5044 -1.8615 -1.8615 -1.8565 -1.8565 -1.6715 -1.6715 -1.6690 -1.6690 -0.6769 -0.6769 -0.6733 -0.6733 -0.5595 -0.5595 -0.5532 -0.5532 -0.1436 -0.1436 -0.1377 -0.1377 0.5070 0.5070 0.5115 0.5115 0.8307 0.8307 0.8309 0.8309 0.9405 0.9405 0.9477 0.9477 1.0053 1.0053 1.0120 1.0120 1.2459 1.2459 1.2462 1.2462 1.4714 1.4714 1.4760 1.4760 1.6783 1.6783 1.6818 1.6818 2.1295 2.1295 2.1315 2.1315 2.2290 2.2290 2.2322 2.2322 2.8507 2.8507 2.8510 2.8510 3.0355 3.0355 3.0371 3.0371 3.1487 3.1487 3.1512 3.1512 3.3625 3.3625 3.3679 3.3679 3.5078 3.5078 3.5164 3.5164 3.6202 3.6202 3.6248 3.6248 8.8216 8.8216 8.8410 8.8410 9.6057 9.6057 9.6313 9.6313 9.7662 9.7662 9.7885 9.7885 9.9131 9.9131 9.9344 9.9344 11.1313 11.1313 11.1476 11.1476 11.4649 11.4649 11.4801 11.4801 12.9932 12.9932 12.9963 12.9963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3486 0.1986 ( 11188 PWs) bands (ev): -17.0607 -17.0607 -17.0597 -17.0597 -17.0070 -17.0070 -17.0060 -17.0060 -15.6514 -15.6514 -15.6489 -15.6489 -15.6252 -15.6252 -15.6227 -15.6227 -14.6841 -14.6841 -14.6823 -14.6823 -14.6764 -14.6764 -14.6746 -14.6746 -13.7427 -13.7427 -13.7419 -13.7419 -13.6633 -13.6633 -13.6625 -13.6625 -6.8521 -6.8521 -6.8512 -6.8512 -6.7948 -6.7948 -6.7935 -6.7935 -4.1167 -4.1167 -4.1101 -4.1101 -4.0221 -4.0221 -4.0139 -4.0139 -2.5702 -2.5702 -2.5676 -2.5676 -2.5244 -2.5244 -2.5203 -2.5203 -1.8247 -1.8247 -1.8221 -1.8221 -1.7235 -1.7235 -1.7223 -1.7223 -0.7835 -0.7835 -0.7826 -0.7826 -0.5421 -0.5421 -0.5398 -0.5398 0.0993 0.0993 0.1058 0.1058 0.4619 0.4619 0.4680 0.4680 0.7943 0.7943 0.7952 0.7952 0.8962 0.8962 0.8963 0.8963 1.0364 1.0364 1.0369 1.0369 1.2433 1.2433 1.2439 1.2439 1.4778 1.4778 1.4811 1.4811 1.5829 1.5829 1.5848 1.5848 2.2000 2.2000 2.2004 2.2004 2.2345 2.2345 2.2370 2.2370 2.8918 2.8918 2.8933 2.8933 3.0183 3.0183 3.0211 3.0211 3.1733 3.1733 3.1747 3.1747 3.3156 3.3156 3.3221 3.3221 3.4853 3.4853 3.4919 3.4919 3.6032 3.6032 3.6060 3.6060 9.0694 9.0694 9.0930 9.0930 9.5237 9.5237 9.5706 9.5706 9.7207 9.7207 9.7217 9.7217 9.7846 9.7846 9.8055 9.8055 11.2083 11.2083 11.2227 11.2227 11.4151 11.4151 11.4293 11.4293 13.0204 13.0204 13.0227 13.0227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.4549 ev ! total energy = -657.13262341 Ry Harris-Foulkes estimate = -657.13262341 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -269.51284469 Ry hartree contribution = 210.56409005 Ry xc contribution = -184.88122669 Ry ewald contribution = -413.30264207 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file AsPO4.save init_run : 12.69s CPU 7.10s WALL ( 1 calls) electrons : 659.39s CPU 434.88s WALL ( 1 calls) Called by init_run: wfcinit : 11.15s CPU 6.10s WALL ( 1 calls) potinit : 0.20s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 521.05s CPU 361.50s WALL ( 27 calls) sum_band : 125.73s CPU 65.91s WALL ( 27 calls) v_of_rho : 0.55s CPU 0.29s WALL ( 28 calls) v_h : 0.04s CPU 0.02s WALL ( 28 calls) v_xc : 0.51s CPU 0.27s WALL ( 28 calls) newd : 11.38s CPU 6.82s WALL ( 28 calls) mix_rho : 0.57s CPU 0.29s WALL ( 27 calls) Called by c_bands: init_us_2 : 2.47s CPU 1.32s WALL ( 990 calls) cegterg : 495.78s CPU 348.34s WALL ( 486 calls) Called by sum_band: sum_band:bec : 12.83s CPU 6.44s WALL ( 486 calls) addusdens : 6.15s CPU 4.06s WALL ( 27 calls) Called by *egterg: h_psi : 312.38s CPU 192.63s WALL ( 1645 calls) s_psi : 44.11s CPU 31.21s WALL ( 1645 calls) g_psi : 0.60s CPU 0.46s WALL ( 1141 calls) cdiaghg : 75.91s CPU 72.65s WALL ( 1627 calls) cegterg:over : 17.46s CPU 17.48s WALL ( 1141 calls) cegterg:upda : 20.29s CPU 15.62s WALL ( 1141 calls) cegterg:last : 6.16s CPU 6.20s WALL ( 486 calls) cdiaghg:chol : 4.76s CPU 4.65s WALL ( 1627 calls) cdiaghg:inve : 3.49s CPU 3.46s WALL ( 1627 calls) cdiaghg:para : 6.85s CPU 6.43s WALL ( 3254 calls) Called by h_psi: h_psi:vloc : 223.89s CPU 133.52s WALL ( 1645 calls) h_psi:vnl : 86.31s CPU 57.77s WALL ( 1645 calls) add_vuspsi : 43.78s CPU 29.05s WALL ( 1645 calls) General routines calbec : 69.56s CPU 42.52s WALL ( 2131 calls) fft : 1.49s CPU 0.77s WALL ( 852 calls) ffts : 0.14s CPU 0.08s WALL ( 220 calls) fftw : 274.24s CPU 157.76s WALL ( 942080 calls) interpolate : 0.44s CPU 0.23s WALL ( 220 calls) Parallel routines fft_scatter : 115.39s CPU 71.96s WALL ( 943152 calls) PWSCF : 11m18.92s CPU 7m33.78s WALL This run was terminated on: 20:34:14 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=