Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:45: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 21 6 1980 862 130 Max 37 22 7 1987 885 136 Sum 2613 1523 437 142777 63081 9653 bravais-lattice index = 14 lattice parameter (alat) = 10.0649 a.u. unit-cell volume = 1450.3475 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 10.064926 celldm(2)= 1.004797 celldm(3)= 1.415670 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 1.004797 0.000000 ) a(3) = ( 0.000000 0.000000 1.415670 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.995226 -0.000000 ) b(3) = ( 0.000000 0.000000 0.706380 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5023986 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5023986 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2354598), wk = 0.0416667 k( 3) = ( 0.0000000 0.2488064 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2488064 0.2354598), wk = 0.0416667 k( 5) = ( 0.0000000 -0.4976129 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4976129 0.2354598), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2354598), wk = 0.0833333 k( 9) = ( 0.2500000 0.2488064 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2488064 0.2354598), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4976129 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4976129 0.2354598), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2354598), wk = 0.0416667 k( 15) = ( -0.5000000 0.2488064 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2488064 0.2354598), wk = 0.0416667 k( 17) = ( -0.5000000 -0.4976129 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4976129 0.2354598), wk = 0.0416667 k( 19) = ( 0.0000000 0.2488064 -0.2354598), wk = 0.0416667 k( 20) = ( -0.2500000 0.2488064 -0.2354598), wk = 0.0833333 k( 21) = ( 0.5000000 0.2488064 -0.2354598), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 21) = ( 0.5000000 0.2500000 -0.3333333), wk = 0.0416667 Dense grid: 142777 G-vectors FFT dimensions: ( 60, 60, 81) Smooth grid: 63081 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 232, 172) NL pseudopotentials 0.78 Mb ( 116, 440) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1982) G-vector shells 0.01 Mb ( 1009) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.44 Mb ( 232, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.31 Mb ( 440, 2, 172) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 143.97843, renormalised to 144.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 61.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 24.1 secs total energy = -927.01317647 Ry Harris-Foulkes estimate = -936.38337226 Ry estimated scf accuracy < 11.50534322 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-03, avg # of iterations = 5.1 total cpu time spent up to now is 47.7 secs total energy = -925.47018333 Ry Harris-Foulkes estimate = -958.63533791 Ry estimated scf accuracy < 116.81506002 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-03, avg # of iterations = 3.6 total cpu time spent up to now is 65.6 secs total energy = -934.64605278 Ry Harris-Foulkes estimate = -935.30899827 Ry estimated scf accuracy < 1.81198599 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 4.1 total cpu time spent up to now is 81.5 secs total energy = -934.97225092 Ry Harris-Foulkes estimate = -935.05508114 Ry estimated scf accuracy < 0.99876153 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-04, avg # of iterations = 1.9 total cpu time spent up to now is 92.7 secs total energy = -934.97470816 Ry Harris-Foulkes estimate = -935.19385463 Ry estimated scf accuracy < 7.96995587 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 102.9 secs total energy = -935.05811587 Ry Harris-Foulkes estimate = -935.07168389 Ry estimated scf accuracy < 0.06609063 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-05, avg # of iterations = 8.4 total cpu time spent up to now is 137.8 secs total energy = -935.12784962 Ry Harris-Foulkes estimate = -935.14403597 Ry estimated scf accuracy < 0.08119537 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 148.2 secs total energy = -935.12398959 Ry Harris-Foulkes estimate = -935.13568555 Ry estimated scf accuracy < 0.03551916 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-05, avg # of iterations = 2.0 total cpu time spent up to now is 161.1 secs total energy = -935.12851808 Ry Harris-Foulkes estimate = -935.13039207 Ry estimated scf accuracy < 0.01124747 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.81E-06, avg # of iterations = 3.2 total cpu time spent up to now is 173.6 secs total energy = -935.12882731 Ry Harris-Foulkes estimate = -935.12969311 Ry estimated scf accuracy < 0.00603760 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-06, avg # of iterations = 4.7 total cpu time spent up to now is 189.0 secs total energy = -935.12964554 Ry Harris-Foulkes estimate = -935.12986558 Ry estimated scf accuracy < 0.00121059 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-07, avg # of iterations = 5.5 total cpu time spent up to now is 210.2 secs total energy = -935.12996689 Ry Harris-Foulkes estimate = -935.13006580 Ry estimated scf accuracy < 0.00027879 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 2.5 total cpu time spent up to now is 222.7 secs total energy = -935.12995995 Ry Harris-Foulkes estimate = -935.12999295 Ry estimated scf accuracy < 0.00006899 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-08, avg # of iterations = 4.3 total cpu time spent up to now is 246.4 secs total energy = -935.12999780 Ry Harris-Foulkes estimate = -935.13000354 Ry estimated scf accuracy < 0.00002244 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 1.1 total cpu time spent up to now is 256.9 secs total energy = -935.12999383 Ry Harris-Foulkes estimate = -935.13000219 Ry estimated scf accuracy < 0.00033481 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 267.3 secs total energy = -935.12999690 Ry Harris-Foulkes estimate = -935.12999804 Ry estimated scf accuracy < 0.00001085 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-09, avg # of iterations = 1.2 total cpu time spent up to now is 277.9 secs total energy = -935.12999514 Ry Harris-Foulkes estimate = -935.12999763 Ry estimated scf accuracy < 0.00000444 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 4.2 total cpu time spent up to now is 303.0 secs total energy = -935.12999765 Ry Harris-Foulkes estimate = -935.12999987 Ry estimated scf accuracy < 0.00000605 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 313.4 secs total energy = -935.12999740 Ry Harris-Foulkes estimate = -935.12999792 Ry estimated scf accuracy < 0.00000178 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 4.0 total cpu time spent up to now is 333.5 secs total energy = -935.12999806 Ry Harris-Foulkes estimate = -935.12999807 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 4.0 total cpu time spent up to now is 358.4 secs total energy = -935.12999807 Ry Harris-Foulkes estimate = -935.12999809 Ry estimated scf accuracy < 0.00000008 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 1.5 total cpu time spent up to now is 369.5 secs total energy = -935.12999807 Ry Harris-Foulkes estimate = -935.12999808 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 3.7 total cpu time spent up to now is 386.7 secs total energy = -935.12999807 Ry Harris-Foulkes estimate = -935.12999808 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 397.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7821 PWs) bands (ev): -29.7402 -29.7402 -29.7293 -29.7293 -29.7183 -29.7183 -29.7092 -29.7092 -11.4178 -11.4178 -11.2947 -11.2947 -11.1990 -11.1990 -11.0679 -11.0679 -11.0059 -11.0059 -10.8825 -10.8825 -10.8528 -10.8528 -10.8093 -10.8093 -10.6857 -10.6857 -10.6793 -10.6793 -10.6490 -10.6490 -10.6347 -10.6347 -9.7168 -9.7168 -8.5711 -8.5711 -8.4977 -8.4977 -8.4245 -8.4245 -8.2882 -8.2882 -8.2641 -8.2641 -8.2278 -8.2278 -8.1095 -8.1095 -8.0251 -8.0251 -8.0012 -8.0012 -7.9616 -7.9616 -7.9141 -7.9141 2.4460 2.4460 2.8392 2.8392 3.1540 3.1540 3.4196 3.4196 3.5703 3.5703 3.5827 3.5827 3.6162 3.6162 3.9634 3.9634 3.9778 3.9778 3.9875 3.9875 4.3700 4.3700 4.5194 4.5194 4.5521 4.5521 4.6893 4.6893 4.8110 4.8110 5.2309 5.2309 5.2593 5.2593 5.4210 5.4210 5.4821 5.4821 5.6182 5.6182 5.6597 5.6597 5.9504 5.9504 6.5123 6.5123 6.6797 6.6797 7.0962 7.0962 7.2179 7.2179 7.2263 7.2263 7.2497 7.2497 7.3257 7.3257 7.4465 7.4465 7.4969 7.4969 7.5129 7.5129 7.5485 7.5485 7.6417 7.6417 7.6929 7.6929 7.7661 7.7661 7.8348 7.8348 7.8824 7.8824 7.9878 7.9878 8.0131 8.0131 8.4575 8.4575 8.6777 8.6777 8.7739 8.7739 8.8452 8.8452 9.0491 9.0491 9.1689 9.1689 9.1883 9.1883 9.2081 9.2081 9.5635 9.5635 9.5729 9.5729 9.6272 9.6272 10.0842 10.0842 11.0854 11.0854 12.5993 12.5993 12.6332 12.6332 12.6379 12.6379 14.6638 14.6638 14.7514 14.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2355 ( 7897 PWs) bands (ev): -29.7375 -29.7375 -29.7320 -29.7320 -29.7160 -29.7160 -29.7115 -29.7115 -11.3217 -11.3217 -11.2678 -11.2678 -11.2162 -11.2162 -11.1193 -11.1193 -10.9948 -10.9948 -10.9152 -10.9152 -10.8506 -10.8506 -10.7900 -10.7900 -10.7837 -10.7837 -10.7121 -10.7121 -10.6600 -10.6600 -10.6454 -10.6454 -9.4484 -9.4484 -8.9400 -8.9400 -8.4889 -8.4889 -8.3197 -8.3197 -8.2259 -8.2259 -8.2087 -8.2087 -8.1951 -8.1951 -8.0977 -8.0977 -8.0632 -8.0632 -7.9920 -7.9920 -7.9846 -7.9846 -7.9519 -7.9519 2.6448 2.6448 2.8152 2.8152 3.4296 3.4296 3.5547 3.5547 3.5838 3.5838 3.6056 3.6056 3.8200 3.8200 3.8461 3.8461 4.0176 4.0176 4.1596 4.1596 4.2616 4.2616 4.4080 4.4080 4.5226 4.5226 4.5481 4.5481 4.7172 4.7172 4.7651 4.7651 4.8008 4.8008 4.8989 4.8989 5.7454 5.7454 5.7903 5.7903 6.0377 6.0377 6.2571 6.2571 6.4500 6.4500 6.4758 6.4758 6.8417 6.8417 6.9220 6.9220 7.0249 7.0249 7.1753 7.1753 7.3398 7.3398 7.4455 7.4455 7.5045 7.5045 7.5513 7.5513 7.5638 7.5638 7.6272 7.6272 7.6784 7.6784 7.7753 7.7753 7.8234 7.8234 7.8909 7.8909 8.3048 8.3048 8.3958 8.3958 8.5046 8.5046 8.6177 8.6177 8.8584 8.8584 8.9824 8.9824 9.0733 9.0733 9.1058 9.1058 9.1396 9.1396 9.1624 9.1624 9.5670 9.5670 9.5742 9.5742 9.9045 9.9045 10.7321 10.7321 10.7581 10.7581 12.0477 12.0477 12.6073 12.6073 12.6243 12.6243 14.8401 14.8401 14.9368 14.9368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.2022 0.2022 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2488-0.0000 ( 7862 PWs) bands (ev): -29.7369 -29.7369 -29.7263 -29.7263 -29.7214 -29.7214 -29.7121 -29.7121 -11.3603 -11.3603 -11.2829 -11.2829 -11.2045 -11.2045 -11.1236 -11.1236 -11.0007 -11.0007 -10.8981 -10.8981 -10.8553 -10.8553 -10.8486 -10.8486 -10.7857 -10.7857 -10.6951 -10.6951 -10.6861 -10.6861 -10.6705 -10.6705 -9.4302 -9.4302 -8.5597 -8.5597 -8.5042 -8.5042 -8.3584 -8.3584 -8.3174 -8.3174 -8.2128 -8.2128 -8.1918 -8.1918 -8.1670 -8.1670 -8.0445 -8.0445 -8.0204 -8.0204 -7.9926 -7.9926 -7.9442 -7.9442 2.7073 2.7073 3.0871 3.0871 3.1440 3.1440 3.6482 3.6482 3.6988 3.6988 3.7538 3.7538 3.7801 3.7801 3.9739 3.9739 4.0332 4.0332 4.2063 4.2063 4.2703 4.2703 4.2979 4.2979 4.5089 4.5089 4.5743 4.5743 4.6059 4.6059 4.6719 4.6719 4.9437 4.9437 4.9868 4.9868 5.4160 5.4160 5.9748 5.9748 6.2399 6.2399 6.2632 6.2632 6.3610 6.3610 6.4475 6.4475 6.5631 6.5631 6.6723 6.6723 6.8262 6.8262 6.9755 6.9755 7.0478 7.0478 7.0947 7.0947 7.1663 7.1663 7.2264 7.2264 7.6237 7.6237 7.7281 7.7281 7.8258 7.8258 7.8353 7.8353 8.0921 8.0921 8.1997 8.1997 8.2369 8.2369 8.2848 8.2848 8.8401 8.8401 8.8543 8.8543 8.9114 8.9114 8.9509 8.9509 8.9994 8.9994 9.0789 9.0789 9.1456 9.1456 9.1854 9.1854 9.6539 9.6539 9.8199 9.8199 9.8282 9.8282 10.0140 10.0140 11.3990 11.3990 12.1074 12.1074 12.1088 12.1088 12.4656 12.4656 14.8474 14.8474 14.9439 14.9439 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 0.9999 0.9999 0.9997 0.9997 0.9792 0.9792 0.7202 0.7202 0.0678 0.0678 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2488 0.2355 ( 7879 PWs) bands (ev): -29.7342 -29.7342 -29.7289 -29.7289 -29.7191 -29.7191 -29.7144 -29.7144 -11.2839 -11.2839 -11.2583 -11.2583 -11.2142 -11.2142 -11.1489 -11.1489 -10.9815 -10.9815 -10.9067 -10.9067 -10.8831 -10.8831 -10.8235 -10.8235 -10.8152 -10.8152 -10.7416 -10.7416 -10.7164 -10.7164 -10.6997 -10.6997 -9.2298 -9.2298 -8.8171 -8.8171 -8.4915 -8.4915 -8.3714 -8.3714 -8.2119 -8.2119 -8.1908 -8.1908 -8.1509 -8.1509 -8.1461 -8.1461 -8.0751 -8.0751 -8.0332 -8.0332 -8.0007 -8.0007 -7.9741 -7.9741 2.9186 2.9186 3.0751 3.0751 3.4171 3.4171 3.7124 3.7124 3.7502 3.7502 3.8202 3.8202 3.8625 3.8625 4.0244 4.0244 4.0404 4.0404 4.2139 4.2139 4.2337 4.2337 4.3395 4.3395 4.3745 4.3745 4.4614 4.4614 4.4899 4.4899 4.5568 4.5568 4.8942 4.8942 5.1025 5.1025 5.1481 5.1481 5.2971 5.2971 5.9289 5.9289 5.9905 5.9905 6.3253 6.3253 6.4046 6.4046 6.7384 6.7384 6.7648 6.7648 7.0797 7.0797 7.0862 7.0862 7.1253 7.1253 7.1628 7.1628 7.1825 7.1825 7.3635 7.3635 7.5645 7.5645 7.7086 7.7086 7.7286 7.7286 7.7703 7.7703 8.2234 8.2234 8.2738 8.2738 8.3412 8.3412 8.3817 8.3817 8.8002 8.8002 8.8570 8.8570 8.9016 8.9016 8.9845 8.9845 9.0063 9.0063 9.0405 9.0405 9.0729 9.0729 9.1362 9.1362 9.8303 9.8303 9.8335 9.8335 10.1084 10.1084 10.6866 10.6866 11.0221 11.0221 11.9175 11.9175 12.1105 12.1105 12.1111 12.1111 15.0356 15.0356 15.0866 15.0866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9897 0.9897 0.1785 0.1785 0.0420 0.0420 0.0035 0.0035 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4976 0.0000 ( 7898 PWs) bands (ev): -29.7290 -29.7290 -29.7290 -29.7290 -29.7191 -29.7191 -29.7191 -29.7191 -11.2539 -11.2539 -11.2539 -11.2539 -11.2296 -11.2296 -11.2296 -11.2296 -10.9354 -10.9354 -10.9354 -10.9354 -10.9117 -10.9117 -10.9117 -10.9117 -10.7830 -10.7830 -10.7830 -10.7830 -10.6905 -10.6905 -10.6905 -10.6905 -8.9041 -8.9041 -8.9041 -8.9041 -8.4664 -8.4664 -8.4664 -8.4664 -8.1547 -8.1547 -8.1547 -8.1547 -8.1205 -8.1205 -8.1205 -8.1205 -8.1089 -8.1089 -8.1089 -8.1089 -8.0049 -8.0049 -8.0049 -8.0049 3.0543 3.0543 3.0543 3.0543 3.5885 3.5885 3.5885 3.5885 3.9682 3.9682 3.9682 3.9682 4.0111 4.0111 4.0111 4.0111 4.1010 4.1010 4.1010 4.1010 4.2248 4.2248 4.2248 4.2248 4.4332 4.4332 4.4332 4.4332 4.6796 4.6796 4.6796 4.6796 4.9210 4.9210 4.9210 4.9210 5.0485 5.0485 5.0485 5.0485 5.8637 5.8637 5.8637 5.8637 6.4821 6.4821 6.4821 6.4821 6.5013 6.5013 6.5013 6.5013 6.7327 6.7327 6.7327 6.7327 7.1698 7.1698 7.1698 7.1698 7.3217 7.3217 7.3217 7.3217 7.3859 7.3859 7.3859 7.3859 7.6458 7.6458 7.6458 7.6458 8.5428 8.5428 8.5428 8.5428 8.6742 8.6742 8.6742 8.6742 8.7352 8.7352 8.7352 8.7352 8.8335 8.8335 8.8335 8.8335 8.9061 8.9061 8.9061 8.9061 9.1061 9.1061 9.1061 9.1061 9.8294 9.8294 9.8294 9.8294 10.9437 10.9437 10.9437 10.9437 10.9707 10.9707 10.9707 10.9707 11.9976 11.9976 11.9976 11.9976 15.3062 15.3062 15.3062 15.3062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9858 0.9858 0.9858 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4976 0.2355 ( 7874 PWs) bands (ev): -29.7266 -29.7266 -29.7266 -29.7266 -29.7216 -29.7216 -29.7216 -29.7216 -11.2303 -11.2303 -11.2301 -11.2301 -11.2173 -11.2173 -11.2147 -11.2147 -10.9331 -10.9331 -10.9085 -10.9085 -10.9083 -10.9083 -10.8906 -10.8906 -10.8056 -10.8056 -10.8000 -10.8000 -10.7733 -10.7733 -10.7371 -10.7371 -8.7981 -8.7981 -8.7957 -8.7957 -8.5777 -8.5777 -8.5727 -8.5727 -8.1657 -8.1657 -8.1580 -8.1580 -8.0974 -8.0974 -8.0946 -8.0946 -8.0850 -8.0850 -8.0750 -8.0750 -8.0392 -8.0392 -8.0286 -8.0286 3.2983 3.2983 3.3010 3.3010 3.5609 3.5609 3.5632 3.5632 3.9302 3.9302 3.9361 3.9361 4.0607 4.0607 4.0619 4.0619 4.1204 4.1204 4.1207 4.1207 4.3174 4.3174 4.3177 4.3177 4.5254 4.5254 4.5295 4.5295 4.6787 4.6787 4.6791 4.6791 4.9559 4.9559 4.9622 4.9622 5.0079 5.0079 5.0133 5.0133 5.3153 5.3153 5.3242 5.3242 5.4853 5.4853 5.4879 5.4879 7.0493 7.0493 7.0542 7.0542 7.1221 7.1221 7.1257 7.1257 7.2069 7.2069 7.2181 7.2181 7.3126 7.3126 7.3216 7.3216 7.4872 7.4872 7.4884 7.4884 7.6439 7.6439 7.6489 7.6489 8.5239 8.5239 8.5376 8.5376 8.6419 8.6419 8.6569 8.6569 8.7278 8.7278 8.7503 8.7503 8.8230 8.8230 8.8395 8.8395 8.8973 8.8973 8.9136 8.9136 8.9757 8.9757 8.9912 8.9912 10.4550 10.4550 10.4571 10.4571 10.9569 10.9569 10.9570 10.9570 10.9696 10.9696 10.9698 10.9698 11.5403 11.5403 11.5412 11.5412 15.3983 15.3983 15.4018 15.4018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9925 0.9925 0.9756 0.9756 0.2931 0.2931 0.1173 0.1173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 7864 PWs) bands (ev): -29.7369 -29.7369 -29.7265 -29.7265 -29.7212 -29.7212 -29.7121 -29.7121 -11.3636 -11.3636 -11.3057 -11.3057 -11.1977 -11.1977 -11.1331 -11.1331 -11.0184 -11.0184 -10.9042 -10.9042 -10.8683 -10.8683 -10.8297 -10.8297 -10.7985 -10.7985 -10.6841 -10.6841 -10.6712 -10.6712 -10.6599 -10.6599 -9.4089 -9.4089 -8.5519 -8.5519 -8.5049 -8.5049 -8.3417 -8.3417 -8.3094 -8.3094 -8.2268 -8.2268 -8.1871 -8.1871 -8.1322 -8.1322 -8.0430 -8.0430 -8.0197 -8.0197 -8.0058 -8.0058 -7.9673 -7.9673 2.6631 2.6631 3.0613 3.0613 3.1268 3.1268 3.6530 3.6530 3.6923 3.6923 3.7631 3.7631 3.7831 3.7831 3.9214 3.9214 4.0421 4.0421 4.1018 4.1018 4.1986 4.1986 4.4400 4.4400 4.4748 4.4748 4.5995 4.5995 4.6217 4.6217 4.6812 4.6812 4.9384 4.9384 4.9733 4.9733 5.3850 5.3850 5.9963 5.9963 6.0233 6.0233 6.2808 6.2808 6.3477 6.3477 6.4490 6.4490 6.5250 6.5250 6.6508 6.6508 6.9426 6.9426 7.0039 7.0039 7.0695 7.0695 7.1668 7.1668 7.2360 7.2360 7.3652 7.3652 7.7293 7.7293 7.7438 7.7438 7.7986 7.7986 7.8206 7.8206 8.0685 8.0685 8.1778 8.1778 8.2168 8.2168 8.2453 8.2453 8.7910 8.7910 8.8133 8.8133 8.8794 8.8794 8.9649 8.9649 9.0111 9.0111 9.0907 9.0907 9.1867 9.1867 9.2037 9.2037 9.6381 9.6381 9.8697 9.8697 9.9016 9.9016 10.0077 10.0077 11.3824 11.3824 12.1420 12.1420 12.1536 12.1536 12.4674 12.4674 14.8162 14.8162 14.9250 14.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.4786 0.4786 0.0298 0.0298 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2355 ( 7876 PWs) bands (ev): -29.7343 -29.7343 -29.7290 -29.7290 -29.7190 -29.7190 -29.7144 -29.7144 -11.2919 -11.2919 -11.2808 -11.2808 -11.2045 -11.2045 -11.1584 -11.1584 -11.0036 -11.0036 -10.9021 -10.9021 -10.8908 -10.8908 -10.8443 -10.8443 -10.7936 -10.7936 -10.7420 -10.7420 -10.7151 -10.7151 -10.6674 -10.6674 -9.2118 -9.2118 -8.8049 -8.8049 -8.4736 -8.4736 -8.3401 -8.3401 -8.2457 -8.2457 -8.2136 -8.2136 -8.1519 -8.1519 -8.1126 -8.1126 -8.0886 -8.0886 -8.0325 -8.0325 -8.0033 -8.0033 -7.9705 -7.9705 2.8662 2.8662 3.0372 3.0372 3.3874 3.3874 3.7121 3.7121 3.7508 3.7508 3.8175 3.8175 3.8664 3.8664 3.9450 3.9450 4.0540 4.0540 4.1897 4.1897 4.2242 4.2242 4.3073 4.3073 4.4129 4.4129 4.4639 4.4639 4.5754 4.5754 4.5788 4.5788 4.8841 4.8841 5.0460 5.0460 5.1782 5.1782 5.2792 5.2792 5.9020 5.9020 5.9477 5.9477 6.2508 6.2508 6.2982 6.2982 6.7433 6.7433 6.7572 6.7572 7.0334 7.0334 7.1138 7.1138 7.2194 7.2194 7.2269 7.2269 7.3616 7.3616 7.3910 7.3910 7.7029 7.7029 7.7231 7.7231 7.7775 7.7775 7.7860 7.7860 8.1732 8.1732 8.1859 8.1859 8.3128 8.3128 8.3671 8.3671 8.7741 8.7741 8.8003 8.8003 8.9342 8.9342 8.9793 8.9793 9.0182 9.0182 9.0456 9.0456 9.0847 9.0847 9.1431 9.1431 9.8828 9.8828 9.8983 9.8983 10.0962 10.0962 10.6855 10.6855 11.0090 11.0090 11.9204 11.9204 12.1467 12.1467 12.1523 12.1523 15.0067 15.0067 15.0716 15.0716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8979 0.8979 0.2421 0.2421 0.0179 0.0179 0.0024 0.0024 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2488-0.0000 ( 7916 PWs) bands (ev): -29.7345 -29.7345 -29.7246 -29.7246 -29.7231 -29.7231 -29.7141 -29.7141 -11.3454 -11.3454 -11.3235 -11.3235 -11.2323 -11.2323 -11.2221 -11.2221 -10.9711 -10.9711 -10.9463 -10.9463 -10.9213 -10.9213 -10.8217 -10.8217 -10.7784 -10.7784 -10.6801 -10.6801 -10.6722 -10.6722 -10.6447 -10.6447 -9.2068 -9.2068 -8.5448 -8.5448 -8.4957 -8.4957 -8.4580 -8.4580 -8.2476 -8.2476 -8.2340 -8.2340 -8.1397 -8.1397 -8.1264 -8.1264 -8.0427 -8.0427 -8.0387 -8.0387 -8.0202 -8.0202 -7.9798 -7.9798 2.7359 2.7359 3.0899 3.0899 3.1249 3.1249 3.5720 3.5720 3.6823 3.6823 3.7201 3.7201 3.9637 3.9637 3.9901 3.9901 4.0702 4.0702 4.1035 4.1035 4.2508 4.2508 4.3817 4.3817 4.4049 4.4049 4.6264 4.6264 4.6567 4.6567 4.8663 4.8663 4.9285 4.9285 5.3566 5.3566 5.3760 5.3760 6.0248 6.0248 6.0830 6.0830 6.1095 6.1095 6.1917 6.1917 6.3102 6.3102 6.3592 6.3592 6.4777 6.4777 6.6512 6.6512 6.7201 6.7201 6.7990 6.7990 7.2959 7.2959 7.3958 7.3958 7.4695 7.4695 7.5130 7.5130 7.5339 7.5339 7.5464 7.5464 7.6164 7.6164 7.8667 7.8667 8.5352 8.5352 8.5910 8.5910 8.6060 8.6060 8.6680 8.6680 8.7214 8.7214 8.8240 8.8240 8.8467 8.8467 9.0727 9.0727 9.1224 9.1224 9.1519 9.1519 9.1774 9.1774 9.5657 9.5657 9.9001 9.9001 9.9119 9.9119 10.3234 10.3234 11.4086 11.4086 11.7797 11.7797 11.8063 11.8063 12.6461 12.6461 14.9919 14.9919 15.0957 15.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2488 0.2355 ( 7880 PWs) bands (ev): -29.7319 -29.7319 -29.7268 -29.7268 -29.7211 -29.7211 -29.7164 -29.7164 -11.3111 -11.3111 -11.2737 -11.2737 -11.2363 -11.2363 -11.2187 -11.2187 -10.9707 -10.9707 -10.9426 -10.9426 -10.9166 -10.9166 -10.8689 -10.8689 -10.7809 -10.7809 -10.7240 -10.7240 -10.6983 -10.6983 -10.6708 -10.6708 -9.0452 -9.0452 -8.7221 -8.7221 -8.4480 -8.4480 -8.4174 -8.4174 -8.2286 -8.2286 -8.1831 -8.1831 -8.1615 -8.1615 -8.1326 -8.1326 -8.0936 -8.0936 -8.0719 -8.0719 -8.0087 -8.0087 -7.9791 -7.9791 2.9397 2.9397 3.1026 3.1026 3.3351 3.3351 3.6816 3.6816 3.7361 3.7361 3.8767 3.8767 3.9258 3.9258 4.0706 4.0706 4.1054 4.1054 4.1372 4.1372 4.2601 4.2601 4.4148 4.4148 4.4495 4.4495 4.4851 4.4851 4.5710 4.5710 4.6920 4.6920 4.7337 4.7337 4.8832 4.8832 5.3170 5.3170 5.5019 5.5019 5.6481 5.6481 6.0016 6.0016 6.2794 6.2794 6.3983 6.3983 6.4574 6.4574 6.6957 6.6957 6.7543 6.7543 6.8539 6.8539 7.0523 7.0523 7.1209 7.1209 7.2046 7.2046 7.3465 7.3465 7.4730 7.4730 7.5526 7.5526 7.6167 7.6167 7.7794 7.7794 8.3064 8.3064 8.5609 8.5609 8.5891 8.5891 8.6272 8.6272 8.7219 8.7219 8.7902 8.7902 8.8165 8.8165 8.8926 8.8926 8.9433 8.9433 8.9823 8.9823 9.1197 9.1197 9.1314 9.1314 9.7173 9.7173 9.8780 9.8780 10.5016 10.5016 10.6447 10.6447 11.2866 11.2866 11.4354 11.4354 11.8393 11.8393 12.2485 12.2485 15.1572 15.1572 15.2167 15.2167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.8183 0.8183 0.2033 0.2033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4976 0.0000 ( 7926 PWs) bands (ev): -29.7289 -29.7289 -29.7289 -29.7289 -29.7191 -29.7191 -29.7191 -29.7191 -11.3484 -11.3484 -11.3484 -11.3484 -11.2606 -11.2606 -11.2606 -11.2606 -10.9853 -10.9853 -10.9853 -10.9853 -10.8675 -10.8675 -10.8675 -10.8675 -10.7149 -10.7149 -10.7149 -10.7149 -10.6617 -10.6617 -10.6617 -10.6617 -8.7692 -8.7692 -8.7692 -8.7692 -8.5569 -8.5569 -8.5569 -8.5569 -8.1944 -8.1944 -8.1944 -8.1944 -8.1168 -8.1168 -8.1168 -8.1168 -8.0420 -8.0420 -8.0420 -8.0420 -8.0080 -8.0080 -8.0080 -8.0080 2.9332 2.9332 2.9332 2.9332 3.3404 3.3404 3.3404 3.3404 3.6435 3.6435 3.6435 3.6435 3.6702 3.6702 3.6702 3.6702 4.3931 4.3931 4.3931 4.3931 4.6407 4.6407 4.6407 4.6407 4.8637 4.8637 4.8637 4.8637 4.8776 4.8776 4.8777 4.8777 5.1192 5.1192 5.1192 5.1192 5.3178 5.3178 5.3178 5.3178 5.6546 5.6546 5.6546 5.6546 6.1216 6.1216 6.1216 6.1216 6.5401 6.5401 6.5401 6.5401 6.8261 6.8261 6.8261 6.8261 6.9448 6.9448 6.9448 6.9448 7.0516 7.0516 7.0516 7.0516 7.2382 7.2382 7.2382 7.2382 7.7883 7.7883 7.7883 7.7883 8.0928 8.0928 8.0928 8.0928 8.7207 8.7207 8.7207 8.7207 8.8451 8.8451 8.8451 8.8451 8.9955 8.9955 8.9955 8.9955 9.0609 9.0609 9.0609 9.0609 9.1324 9.1324 9.1324 9.1324 9.6564 9.6564 9.6564 9.6564 10.4156 10.4156 10.4156 10.4156 11.0189 11.0189 11.0189 11.0189 12.4007 12.4007 12.4007 12.4007 15.3644 15.3644 15.3644 15.3644 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 0.9998 0.9998 0.9998 0.9998 0.0884 0.0884 0.0884 0.0884 0.0008 0.0008 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4976 0.2355 ( 7896 PWs) bands (ev): -29.7264 -29.7264 -29.7264 -29.7264 -29.7215 -29.7215 -29.7215 -29.7215 -11.3122 -11.3122 -11.3111 -11.3111 -11.2601 -11.2601 -11.2580 -11.2580 -10.9688 -10.9688 -10.9687 -10.9687 -10.9015 -10.9015 -10.8866 -10.8866 -10.7267 -10.7267 -10.7242 -10.7242 -10.7109 -10.7109 -10.6963 -10.6963 -8.6860 -8.6860 -8.6828 -8.6828 -8.5665 -8.5665 -8.5609 -8.5609 -8.1888 -8.1888 -8.1846 -8.1846 -8.1505 -8.1505 -8.1463 -8.1463 -8.0711 -8.0711 -8.0674 -8.0674 -8.0198 -8.0198 -8.0141 -8.0141 3.1395 3.1395 3.1412 3.1412 3.3164 3.3164 3.3173 3.3173 3.7506 3.7506 3.7522 3.7522 3.9707 3.9707 3.9716 3.9716 4.2590 4.2590 4.2599 4.2599 4.4792 4.4792 4.4815 4.4815 4.6360 4.6360 4.6365 4.6365 4.7819 4.7819 4.7843 4.7843 5.0943 5.0943 5.0969 5.0969 5.1641 5.1641 5.1667 5.1667 5.4917 5.4917 5.4958 5.4958 6.0977 6.0977 6.0984 6.0984 6.5799 6.5799 6.5805 6.5805 6.7632 6.7632 6.7650 6.7650 6.9301 6.9301 6.9326 6.9326 7.1678 7.1678 7.1679 7.1679 7.3421 7.3421 7.3434 7.3434 7.7291 7.7291 7.7300 7.7300 8.3285 8.3285 8.3362 8.3362 8.7774 8.7774 8.7886 8.7886 8.8480 8.8480 8.8588 8.8588 8.9136 8.9136 8.9221 8.9221 9.0271 9.0271 9.0277 9.0277 9.0647 9.0647 9.0805 9.0805 10.0003 10.0003 10.0004 10.0004 10.3551 10.3551 10.3562 10.3562 11.2525 11.2525 11.2530 11.2530 11.9921 11.9921 11.9927 11.9927 15.4715 15.4715 15.4751 15.4752 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 0.9998 0.9998 0.9996 0.9996 0.9756 0.9756 0.9552 0.9552 0.0094 0.0094 0.0090 0.0090 0.0006 0.0006 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7898 PWs) bands (ev): -29.7292 -29.7292 -29.7292 -29.7292 -29.7189 -29.7189 -29.7189 -29.7189 -11.2853 -11.2853 -11.2853 -11.2853 -11.2335 -11.2335 -11.2335 -11.2335 -10.9575 -10.9575 -10.9575 -10.9575 -10.9192 -10.9192 -10.9192 -10.9192 -10.7489 -10.7489 -10.7489 -10.7489 -10.6804 -10.6804 -10.6804 -10.6804 -8.8616 -8.8616 -8.8616 -8.8616 -8.4599 -8.4599 -8.4599 -8.4599 -8.1577 -8.1577 -8.1577 -8.1577 -8.1255 -8.1255 -8.1255 -8.1255 -8.1104 -8.1104 -8.1104 -8.1104 -8.0021 -8.0021 -8.0021 -8.0021 2.9926 2.9926 2.9926 2.9926 3.5170 3.5170 3.5170 3.5170 3.9316 3.9316 3.9316 3.9316 3.9900 3.9900 3.9900 3.9900 4.0804 4.0804 4.0804 4.0804 4.2581 4.2581 4.2581 4.2581 4.4723 4.4723 4.4723 4.4723 4.6028 4.6028 4.6028 4.6028 4.8134 4.8134 4.8134 4.8134 5.1842 5.1842 5.1842 5.1842 5.8171 5.8171 5.8171 5.8171 6.3937 6.3937 6.3937 6.3937 6.5432 6.5432 6.5432 6.5432 6.7638 6.7638 6.7638 6.7638 7.3374 7.3374 7.3374 7.3374 7.3783 7.3783 7.3783 7.3783 7.4687 7.4687 7.4687 7.4687 7.6115 7.6115 7.6115 7.6115 8.5689 8.5689 8.5689 8.5689 8.6456 8.6456 8.6456 8.6456 8.7251 8.7251 8.7251 8.7251 8.7607 8.7607 8.7607 8.7607 8.8734 8.8734 8.8734 8.8734 9.1779 9.1779 9.1779 9.1779 9.8133 9.8133 9.8133 9.8133 11.0138 11.0138 11.0138 11.0138 11.0683 11.0683 11.0683 11.0683 11.9875 11.9875 11.9875 11.9875 15.2379 15.2379 15.2379 15.2379 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 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-10.9677 -10.9677 -10.9545 -10.9545 -10.9094 -10.9094 -10.8972 -10.8972 -10.7789 -10.7789 -10.7674 -10.7674 -10.7301 -10.7301 -10.7221 -10.7221 -8.7589 -8.7589 -8.7575 -8.7575 -8.5470 -8.5470 -8.5427 -8.5427 -8.1812 -8.1812 -8.1790 -8.1790 -8.1434 -8.1434 -8.1369 -8.1369 -8.1086 -8.1086 -8.0994 -8.0994 -7.9756 -7.9756 -7.9742 -7.9742 3.2033 3.2033 3.2065 3.2065 3.4678 3.4678 3.4707 3.4707 3.9273 3.9273 3.9328 3.9328 4.0352 4.0352 4.0405 4.0405 4.1950 4.1950 4.1975 4.1975 4.3237 4.3237 4.3249 4.3249 4.4743 4.4743 4.4785 4.4785 4.6883 4.6883 4.6888 4.6888 4.8722 4.8722 4.8761 4.8761 5.0608 5.0608 5.0617 5.0617 5.3042 5.3042 5.3113 5.3113 5.4850 5.4850 5.4858 5.4858 6.8997 6.8997 6.9020 6.9020 7.1162 7.1162 7.1170 7.1170 7.3647 7.3647 7.3740 7.3740 7.4854 7.4854 7.4947 7.4947 7.6059 7.6059 7.6080 7.6080 7.6324 7.6324 7.6365 7.6365 8.5451 8.5451 8.5563 8.5563 8.6197 8.6197 8.6264 8.6264 8.6812 8.6812 8.6986 8.6986 8.7425 8.7425 8.7432 8.7432 8.9127 8.9127 8.9160 8.9160 9.0232 9.0232 9.0279 9.0279 10.4487 10.4487 10.4511 10.4511 11.0277 11.0277 11.0281 11.0281 11.0614 11.0614 11.0615 11.0615 11.5363 11.5363 11.5380 11.5380 15.2939 15.2940 15.2969 15.2969 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 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3.6435 3.6610 3.6610 3.6610 3.6610 4.4109 4.4109 4.4109 4.4109 4.6357 4.6357 4.6357 4.6357 4.8045 4.8045 4.8045 4.8045 4.9031 4.9031 4.9031 4.9031 4.9822 4.9822 4.9822 4.9822 5.4013 5.4013 5.4013 5.4013 5.6501 5.6501 5.6501 5.6501 6.0976 6.0976 6.0976 6.0976 6.7117 6.7117 6.7117 6.7117 6.8133 6.8133 6.8133 6.8133 6.9872 6.9872 6.9872 6.9872 6.9951 6.9951 6.9951 6.9951 7.2222 7.2222 7.2222 7.2222 7.8245 7.8245 7.8245 7.8245 8.0869 8.0869 8.0869 8.0869 8.7071 8.7071 8.7071 8.7071 8.8866 8.8866 8.8866 8.8866 8.9920 8.9920 8.9920 8.9920 9.0304 9.0304 9.0304 9.0304 9.1445 9.1445 9.1445 9.1445 9.6502 9.6502 9.6502 9.6502 10.4360 10.4360 10.4360 10.4360 11.0558 11.0558 11.0558 11.0558 12.4072 12.4072 12.4072 12.4072 15.3380 15.3380 15.3380 15.3380 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 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7898 PWs) bands (ev): -29.7266 -29.7266 -29.7266 -29.7266 -29.7213 -29.7213 -29.7213 -29.7213 -11.3252 -11.3252 -11.3248 -11.3248 -11.2618 -11.2618 -11.2585 -11.2585 -10.9946 -10.9946 -10.9884 -10.9884 -10.8820 -10.8820 -10.8745 -10.8745 -10.7336 -10.7336 -10.7256 -10.7256 -10.6892 -10.6892 -10.6864 -10.6864 -8.6597 -8.6597 -8.6591 -8.6591 -8.5507 -8.5507 -8.5491 -8.5491 -8.2049 -8.2049 -8.1975 -8.1975 -8.1589 -8.1589 -8.1555 -8.1555 -8.1019 -8.1019 -8.0995 -8.0995 -7.9812 -7.9812 -7.9794 -7.9794 3.0987 3.0987 3.1008 3.1008 3.2879 3.2879 3.2892 3.2892 3.7471 3.7471 3.7492 3.7492 3.9674 3.9674 3.9680 3.9680 4.2464 4.2464 4.2465 4.2465 4.4918 4.4918 4.4929 4.4929 4.6497 4.6497 4.6505 4.6505 4.7806 4.7806 4.7809 4.7809 5.0748 5.0748 5.0795 5.0795 5.1162 5.1162 5.1180 5.1180 5.4796 5.4796 5.4837 5.4837 6.0628 6.0628 6.0636 6.0636 6.6477 6.6477 6.6488 6.6488 6.8213 6.8213 6.8310 6.8310 6.9266 6.9266 6.9370 6.9370 7.2335 7.2335 7.2344 7.2344 7.2904 7.2904 7.2937 7.2937 7.7695 7.7695 7.7704 7.7704 8.3126 8.3126 8.3238 8.3238 8.7777 8.7777 8.7891 8.7891 8.8715 8.8715 8.8730 8.8730 8.9475 8.9475 8.9571 8.9571 8.9955 8.9955 9.0006 9.0006 9.0381 9.0381 9.0472 9.0472 10.0089 10.0089 10.0091 10.0091 10.3760 10.3760 10.3767 10.3767 11.2786 11.2786 11.2794 11.2794 12.0027 12.0027 12.0040 12.0040 15.3679 15.3679 15.3700 15.3700 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 0.9989 0.9989 0.9987 0.9987 0.7678 0.7678 0.6193 0.6193 0.0883 0.0883 0.0626 0.0626 0.0042 0.0042 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4976 0.0000 ( 7920 PWs) bands (ev): -29.7288 -29.7288 -29.7288 -29.7288 -29.7190 -29.7190 -29.7190 -29.7190 -11.4322 -11.4322 -11.4322 -11.4322 -11.2777 -11.2777 -11.2777 -11.2777 -11.0131 -11.0131 -11.0131 -11.0131 -10.8435 -10.8435 -10.8435 -10.8435 -10.6722 -10.6722 -10.6722 -10.6722 -10.6332 -10.6332 -10.6332 -10.6332 -8.6286 -8.6286 -8.6286 -8.6286 -8.4869 -8.4869 -8.4869 -8.4869 -8.4371 -8.4371 -8.4371 -8.4371 -8.1063 -8.1063 -8.1063 -8.1063 -7.9934 -7.9934 -7.9934 -7.9934 -7.9629 -7.9629 -7.9629 -7.9629 2.8124 2.8124 2.8124 2.8124 3.1878 3.1878 3.1878 3.1878 3.4469 3.4469 3.4469 3.4469 3.5571 3.5571 3.5571 3.5571 4.6817 4.6817 4.6817 4.6817 4.7051 4.7051 4.7051 4.7051 5.1826 5.1826 5.1826 5.1826 5.2320 5.2320 5.2320 5.2320 5.5596 5.5596 5.5596 5.5596 5.5660 5.5660 5.5660 5.5660 5.5959 5.5959 5.5959 5.5959 5.6216 5.6216 5.6216 5.6216 6.1379 6.1379 6.1379 6.1379 6.4458 6.4458 6.4458 6.4458 6.7919 6.7919 6.7919 6.7919 7.4569 7.4569 7.4569 7.4569 7.4959 7.4959 7.4959 7.4959 7.5086 7.5086 7.5086 7.5086 7.9036 7.9036 7.9036 7.9036 8.4674 8.4674 8.4674 8.4674 8.8200 8.8200 8.8200 8.8200 9.0562 9.0562 9.0562 9.0562 9.1502 9.1502 9.1502 9.1502 9.1796 9.1796 9.1796 9.1796 9.5703 9.5703 9.5703 9.5703 10.0968 10.0968 10.0968 10.0968 11.0615 11.0615 11.0615 11.0615 12.6542 12.6542 12.6542 12.6542 15.4434 15.4435 15.4435 15.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4976 0.2355 ( 7908 PWs) bands (ev): -29.7263 -29.7263 -29.7263 -29.7263 -29.7214 -29.7214 -29.7214 -29.7214 -11.3830 -11.3830 -11.3830 -11.3830 -11.2965 -11.2965 -11.2965 -11.2965 -10.9877 -10.9877 -10.9877 -10.9877 -10.8873 -10.8873 -10.8873 -10.8873 -10.6798 -10.6798 -10.6798 -10.6798 -10.6653 -10.6653 -10.6653 -10.6653 -8.5699 -8.5699 -8.5699 -8.5699 -8.4917 -8.4917 -8.4917 -8.4917 -8.3254 -8.3254 -8.3254 -8.3254 -8.1584 -8.1584 -8.1584 -8.1584 -8.0379 -8.0379 -8.0379 -8.0379 -8.0122 -8.0122 -8.0122 -8.0122 3.0071 3.0071 3.0071 3.0071 3.1661 3.1661 3.1661 3.1661 3.7125 3.7125 3.7125 3.7125 3.7355 3.7355 3.7355 3.7355 4.3291 4.3291 4.3291 4.3291 4.5330 4.5330 4.5330 4.5330 4.7815 4.7815 4.7815 4.7815 4.9870 4.9870 4.9870 4.9870 5.3366 5.3366 5.3366 5.3366 5.4549 5.4549 5.4549 5.4549 5.9312 5.9312 5.9312 5.9312 6.0242 6.0242 6.0242 6.0242 6.2661 6.2661 6.2661 6.2661 6.6113 6.6113 6.6113 6.6113 6.7084 6.7084 6.7084 6.7084 6.9805 6.9805 6.9805 6.9805 7.1595 7.1595 7.1595 7.1595 7.7846 7.7846 7.7846 7.7846 8.2939 8.2939 8.2939 8.2939 8.7476 8.7476 8.7476 8.7476 8.8082 8.8082 8.8082 8.8082 8.8969 8.8969 8.8969 8.8969 9.1174 9.1174 9.1174 9.1174 9.1461 9.1461 9.1461 9.1461 9.7507 9.7507 9.7507 9.7507 10.0213 10.0213 10.0213 10.0213 11.4010 11.4010 11.4010 11.4010 12.2295 12.2295 12.2295 12.2295 15.5593 15.5593 15.5594 15.5595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2488-0.2355 ( 7879 PWs) bands (ev): -29.7342 -29.7342 -29.7289 -29.7289 -29.7191 -29.7191 -29.7144 -29.7144 -11.2839 -11.2839 -11.2583 -11.2583 -11.2142 -11.2142 -11.1489 -11.1489 -10.9815 -10.9815 -10.9067 -10.9067 -10.8831 -10.8831 -10.8235 -10.8235 -10.8152 -10.8152 -10.7416 -10.7416 -10.7164 -10.7164 -10.6997 -10.6997 -9.2298 -9.2298 -8.8171 -8.8171 -8.4915 -8.4915 -8.3714 -8.3714 -8.2119 -8.2119 -8.1908 -8.1908 -8.1509 -8.1509 -8.1461 -8.1461 -8.0751 -8.0751 -8.0332 -8.0332 -8.0007 -8.0007 -7.9741 -7.9741 2.9186 2.9186 3.0751 3.0751 3.4171 3.4171 3.7124 3.7124 3.7502 3.7502 3.8202 3.8202 3.8625 3.8625 4.0244 4.0244 4.0404 4.0404 4.2139 4.2139 4.2337 4.2337 4.3394 4.3394 4.3745 4.3745 4.4614 4.4614 4.4899 4.4899 4.5568 4.5568 4.8942 4.8942 5.1025 5.1025 5.1481 5.1481 5.2971 5.2971 5.9289 5.9289 5.9905 5.9905 6.3253 6.3253 6.4046 6.4046 6.7384 6.7384 6.7648 6.7648 7.0797 7.0797 7.0862 7.0862 7.1253 7.1253 7.1628 7.1628 7.1825 7.1825 7.3635 7.3635 7.5645 7.5645 7.7086 7.7086 7.7286 7.7286 7.7703 7.7703 8.2234 8.2234 8.2738 8.2738 8.3412 8.3412 8.3817 8.3817 8.8002 8.8002 8.8570 8.8570 8.9016 8.9016 8.9845 8.9845 9.0063 9.0063 9.0405 9.0405 9.0729 9.0729 9.1362 9.1362 9.8303 9.8303 9.8335 9.8335 10.1084 10.1084 10.6866 10.6866 11.0221 11.0221 11.9175 11.9175 12.1105 12.1105 12.1111 12.1111 15.0356 15.0356 15.0866 15.0866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9897 0.9897 0.1785 0.1785 0.0420 0.0420 0.0035 0.0035 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2488-0.2355 ( 7880 PWs) bands (ev): -29.7319 -29.7319 -29.7268 -29.7268 -29.7211 -29.7211 -29.7164 -29.7164 -11.3111 -11.3111 -11.2737 -11.2737 -11.2363 -11.2363 -11.2187 -11.2187 -10.9707 -10.9707 -10.9426 -10.9426 -10.9166 -10.9166 -10.8689 -10.8689 -10.7809 -10.7809 -10.7240 -10.7240 -10.6983 -10.6983 -10.6708 -10.6708 -9.0452 -9.0452 -8.7221 -8.7221 -8.4480 -8.4480 -8.4174 -8.4174 -8.2286 -8.2286 -8.1831 -8.1831 -8.1615 -8.1615 -8.1326 -8.1326 -8.0936 -8.0936 -8.0719 -8.0719 -8.0087 -8.0087 -7.9791 -7.9791 2.9397 2.9397 3.1026 3.1026 3.3351 3.3351 3.6816 3.6816 3.7361 3.7361 3.8767 3.8767 3.9258 3.9258 4.0706 4.0706 4.1054 4.1054 4.1372 4.1372 4.2601 4.2601 4.4148 4.4148 4.4495 4.4495 4.4851 4.4851 4.5710 4.5710 4.6920 4.6920 4.7337 4.7337 4.8832 4.8832 5.3170 5.3170 5.5019 5.5019 5.6481 5.6481 6.0016 6.0016 6.2794 6.2794 6.3983 6.3983 6.4574 6.4574 6.6957 6.6957 6.7543 6.7543 6.8539 6.8539 7.0523 7.0523 7.1209 7.1209 7.2046 7.2046 7.3465 7.3465 7.4730 7.4730 7.5526 7.5526 7.6167 7.6167 7.7794 7.7794 8.3064 8.3064 8.5609 8.5609 8.5891 8.5891 8.6272 8.6272 8.7219 8.7219 8.7902 8.7902 8.8165 8.8165 8.8926 8.8926 8.9433 8.9433 8.9823 8.9823 9.1197 9.1197 9.1314 9.1314 9.7173 9.7173 9.8780 9.8780 10.5016 10.5016 10.6447 10.6447 11.2866 11.2866 11.4354 11.4354 11.8393 11.8393 12.2485 12.2485 15.1572 15.1572 15.2167 15.2167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.8183 0.8183 0.2033 0.2033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2488-0.2355 ( 7898 PWs) bands (ev): -29.7266 -29.7266 -29.7266 -29.7266 -29.7213 -29.7213 -29.7213 -29.7213 -11.3252 -11.3252 -11.3248 -11.3248 -11.2618 -11.2618 -11.2585 -11.2585 -10.9946 -10.9946 -10.9884 -10.9884 -10.8820 -10.8820 -10.8745 -10.8745 -10.7336 -10.7336 -10.7256 -10.7256 -10.6892 -10.6892 -10.6864 -10.6864 -8.6597 -8.6597 -8.6591 -8.6591 -8.5507 -8.5507 -8.5491 -8.5491 -8.2049 -8.2049 -8.1975 -8.1975 -8.1589 -8.1589 -8.1555 -8.1555 -8.1019 -8.1019 -8.0995 -8.0995 -7.9812 -7.9812 -7.9794 -7.9794 3.0987 3.0987 3.1008 3.1008 3.2879 3.2879 3.2892 3.2892 3.7471 3.7471 3.7492 3.7492 3.9674 3.9674 3.9680 3.9680 4.2464 4.2464 4.2465 4.2465 4.4918 4.4918 4.4929 4.4929 4.6497 4.6497 4.6505 4.6505 4.7806 4.7806 4.7809 4.7809 5.0748 5.0748 5.0795 5.0795 5.1162 5.1162 5.1181 5.1181 5.4796 5.4796 5.4837 5.4837 6.0628 6.0628 6.0636 6.0636 6.6477 6.6477 6.6488 6.6488 6.8213 6.8213 6.8310 6.8310 6.9266 6.9266 6.9370 6.9370 7.2335 7.2335 7.2344 7.2344 7.2904 7.2904 7.2937 7.2937 7.7695 7.7695 7.7704 7.7704 8.3126 8.3126 8.3238 8.3238 8.7777 8.7777 8.7891 8.7891 8.8715 8.8715 8.8730 8.8730 8.9475 8.9475 8.9571 8.9571 8.9955 8.9955 9.0006 9.0006 9.0381 9.0381 9.0472 9.0472 10.0089 10.0089 10.0091 10.0091 10.3760 10.3760 10.3767 10.3767 11.2786 11.2786 11.2794 11.2794 12.0027 12.0027 12.0040 12.0040 15.3679 15.3679 15.3700 15.3701 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 0.9989 0.9989 0.9987 0.9987 0.7677 0.7677 0.6193 0.6193 0.0883 0.0883 0.0626 0.0626 0.0042 0.0042 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.9637 ev ! total energy = -935.12999807 Ry Harris-Foulkes estimate = -935.12999807 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -139.27905901 Ry hartree contribution = 175.74590579 Ry xc contribution = -260.61468089 Ry ewald contribution = -710.98071767 Ry smearing contrib. (-TS) = -0.00144629 Ry convergence has been achieved in 24 iterations Writing output data file CaFeO3.save init_run : 5.45s CPU 5.60s WALL ( 1 calls) electrons : 381.11s CPU 385.43s WALL ( 1 calls) Called by init_run: wfcinit : 5.05s CPU 5.12s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 336.31s CPU 339.91s WALL ( 24 calls) sum_band : 41.43s CPU 42.07s WALL ( 24 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 25 calls) v_h : 0.02s CPU 0.02s WALL ( 25 calls) v_xc : 0.16s CPU 0.16s WALL ( 25 calls) newd : 3.05s CPU 3.08s WALL ( 25 calls) mix_rho : 0.14s CPU 0.15s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.39s WALL ( 1029 calls) cegterg : 329.95s CPU 333.17s WALL ( 504 calls) Called by sum_band: sum_band:bec : 6.12s CPU 6.10s WALL ( 504 calls) addusdens : 1.48s CPU 1.47s WALL ( 24 calls) Called by *egterg: h_psi : 165.54s CPU 168.44s WALL ( 2056 calls) s_psi : 25.94s CPU 25.90s WALL ( 2056 calls) g_psi : 0.20s CPU 0.19s WALL ( 1531 calls) cdiaghg : 109.21s CPU 109.55s WALL ( 2035 calls) cegterg:over : 14.50s CPU 14.47s WALL ( 1531 calls) cegterg:upda : 8.33s CPU 8.34s WALL ( 1531 calls) cegterg:last : 3.52s CPU 3.52s WALL ( 506 calls) cdiaghg:chol : 5.24s CPU 5.32s WALL ( 2035 calls) cdiaghg:inve : 4.28s CPU 4.36s WALL ( 2035 calls) cdiaghg:para : 8.84s CPU 8.89s WALL ( 4070 calls) Called by h_psi: h_psi:vloc : 124.42s CPU 127.25s WALL ( 2056 calls) h_psi:vnl : 40.68s CPU 40.77s WALL ( 2056 calls) add_vuspsi : 20.65s CPU 20.63s WALL ( 2056 calls) General routines calbec : 27.64s CPU 27.81s WALL ( 2560 calls) fft : 0.48s CPU 0.48s WALL ( 759 calls) ffts : 0.05s CPU 0.06s WALL ( 196 calls) fftw : 142.77s CPU 145.99s WALL ( 1084908 calls) interpolate : 0.18s CPU 0.18s WALL ( 196 calls) Parallel routines fft_scatter : 103.50s CPU 105.28s WALL ( 1085863 calls) PWSCF : 6m36.11s CPU 6m46.77s WALL This run was terminated on: 5:51:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=