Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:37:44 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 169 167 45 8909 8731 1241 Max 170 168 46 8912 8754 1245 Sum 6091 6027 1643 320791 314749 44763 bravais-lattice index = 14 lattice parameter (alat) = 18.3780 a.u. unit-cell volume = 3256.9420 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 80.0000 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)= 18.378015 celldm(2)= 1.000000 celldm(3)= 0.784969 celldm(4)= 0.112911 celldm(5)= 0.112911 celldm(6)= -0.713787 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.713787 0.700363 0.000000 ) a(3) = ( 0.088632 0.216882 0.749188 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.019166 -0.413341 ) b(2) = ( 0.000000 1.427830 -0.413341 ) b(3) = ( 0.000000 0.000000 1.334778 ) 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4449261), wk = 0.0740741 k( 3) = ( 0.0000000 0.4759435 -0.1377804), wk = 0.0740741 k( 4) = ( 0.0000000 0.4759435 0.3071457), wk = 0.0740741 k( 5) = ( 0.0000000 0.4759435 -0.5827065), wk = 0.0740741 k( 6) = ( 0.3333333 0.3397220 -0.1377804), wk = 0.0740741 k( 7) = ( 0.3333333 0.3397220 0.3071457), wk = 0.0740741 k( 8) = ( 0.3333333 0.3397220 -0.5827065), wk = 0.0740741 k( 9) = ( 0.3333333 0.8156655 -0.2755608), wk = 0.0740741 k( 10) = ( 0.3333333 0.8156655 0.1693653), wk = 0.0740741 k( 11) = ( 0.3333333 0.8156655 -0.7204870), wk = 0.0740741 k( 12) = ( 0.3333333 -0.1362214 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.1362214 0.4449261), wk = 0.0740741 k( 14) = ( 0.3333333 -0.1362214 -0.4449261), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 320791 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 314749 G-vectors FFT dimensions: ( 108, 108, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.54 Mb ( 2186, 196) NL pseudopotentials 12.88 Mb ( 1093, 772) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.07 Mb ( 8910) G-vector shells 0.07 Mb ( 8705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.15 Mb ( 2186, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 4.62 Mb ( 772, 2, 196) Arrays for rho mixing 4.27 Mb ( 34992, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 163.69233, renormalised to 164.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 22.6 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 79.9 secs total energy = -879.68761053 Ry Harris-Foulkes estimate = -886.66862631 Ry estimated scf accuracy < 8.62199474 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-03, avg # of iterations = 4.6 total cpu time spent up to now is 158.5 secs total energy = -872.29953587 Ry Harris-Foulkes estimate = -898.80748231 Ry estimated scf accuracy < 109.17216484 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-03, avg # of iterations = 5.0 total cpu time spent up to now is 238.3 secs total energy = -878.06012218 Ry Harris-Foulkes estimate = -889.05311319 Ry estimated scf accuracy < 77.63567417 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-03, avg # of iterations = 6.2 total cpu time spent up to now is 310.7 secs total energy = -884.80193361 Ry Harris-Foulkes estimate = -885.40719394 Ry estimated scf accuracy < 3.15095841 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 2.4 total cpu time spent up to now is 357.9 secs total energy = -884.89680523 Ry Harris-Foulkes estimate = -885.00767070 Ry estimated scf accuracy < 0.61993964 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 3.6 total cpu time spent up to now is 417.0 secs total energy = -884.69048357 Ry Harris-Foulkes estimate = -885.22340152 Ry estimated scf accuracy < 14.19679539 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 462.7 secs total energy = -884.92997929 Ry Harris-Foulkes estimate = -884.99020345 Ry estimated scf accuracy < 0.64071759 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 507.6 secs total energy = -884.91899022 Ry Harris-Foulkes estimate = -884.94404810 Ry estimated scf accuracy < 0.16300147 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-05, avg # of iterations = 2.5 total cpu time spent up to now is 555.4 secs total energy = -884.91724702 Ry Harris-Foulkes estimate = -884.93038797 Ry estimated scf accuracy < 0.10544223 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-05, avg # of iterations = 6.1 total cpu time spent up to now is 607.8 secs total energy = -884.91929844 Ry Harris-Foulkes estimate = -884.92421000 Ry estimated scf accuracy < 0.03611050 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.20E-05, avg # of iterations = 8.3 total cpu time spent up to now is 666.7 secs total energy = -884.92191443 Ry Harris-Foulkes estimate = -884.92274691 Ry estimated scf accuracy < 0.01169944 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.13E-06, avg # of iterations = 6.9 total cpu time spent up to now is 726.9 secs total energy = -884.92170819 Ry Harris-Foulkes estimate = -884.92317280 Ry estimated scf accuracy < 0.00572488 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-06, avg # of iterations = 7.6 total cpu time spent up to now is 791.9 secs total energy = -884.92247911 Ry Harris-Foulkes estimate = -884.92287407 Ry estimated scf accuracy < 0.00124865 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-07, avg # of iterations = 4.4 total cpu time spent up to now is 849.1 secs total energy = -884.92274144 Ry Harris-Foulkes estimate = -884.92279364 Ry estimated scf accuracy < 0.00019017 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 4.1 total cpu time spent up to now is 914.3 secs total energy = -884.92279676 Ry Harris-Foulkes estimate = -884.92283563 Ry estimated scf accuracy < 0.00013339 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-08, avg # of iterations = 2.6 total cpu time spent up to now is 962.0 secs total energy = -884.92280253 Ry Harris-Foulkes estimate = -884.92282250 Ry estimated scf accuracy < 0.00029374 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1007.0 secs total energy = -884.92281082 Ry Harris-Foulkes estimate = -884.92282451 Ry estimated scf accuracy < 0.00038849 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1053.2 secs total energy = -884.92281894 Ry Harris-Foulkes estimate = -884.92281994 Ry estimated scf accuracy < 0.00000491 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 4.5 total cpu time spent up to now is 1124.6 secs total energy = -884.92282214 Ry Harris-Foulkes estimate = -884.92282336 Ry estimated scf accuracy < 0.00000608 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1169.5 secs total energy = -884.92282221 Ry Harris-Foulkes estimate = -884.92282254 Ry estimated scf accuracy < 0.00000216 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1223.5 secs total energy = -884.92282249 Ry Harris-Foulkes estimate = -884.92282256 Ry estimated scf accuracy < 0.00000023 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 3.9 total cpu time spent up to now is 1291.5 secs total energy = -884.92282255 Ry Harris-Foulkes estimate = -884.92282259 Ry estimated scf accuracy < 0.00000014 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-11, avg # of iterations = 2.4 total cpu time spent up to now is 1338.4 secs total energy = -884.92282257 Ry Harris-Foulkes estimate = -884.92282257 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 3.9 total cpu time spent up to now is 1404.5 secs total energy = -884.92282257 Ry Harris-Foulkes estimate = -884.92282258 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 1.8 total cpu time spent up to now is 1450.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39355 PWs) bands (ev): -13.5168 -13.5168 -13.2254 -13.2254 -13.2238 -13.2238 -13.1043 -13.1043 -13.0466 -13.0466 -13.0421 -13.0421 -12.9203 -12.9203 -12.8651 -12.8651 -10.7062 -10.7062 -10.6765 -10.6765 -10.5914 -10.5914 -10.4304 -10.4304 -10.2616 -10.2616 -10.2169 -10.2169 -9.5037 -9.5037 -9.4933 -9.4933 -9.4689 -9.4689 -9.3791 -9.3791 -2.4699 -2.4699 -2.3794 -2.3794 -2.3302 -2.3302 -2.2314 -2.2314 -2.2099 -2.2099 -1.9800 -1.9800 -1.9778 -1.9778 -1.5055 -1.5055 -1.2729 -1.2729 -1.1972 -1.1972 -1.0877 -1.0877 -0.8644 -0.8644 -0.8642 -0.8642 -0.7307 -0.7307 -0.5661 -0.5661 -0.4610 -0.4610 -0.4176 -0.4176 -0.2859 -0.2859 -0.1768 -0.1768 -0.0910 -0.0910 0.0512 0.0512 0.1641 0.1641 0.1875 0.1875 0.3519 0.3519 2.0210 2.0210 2.0691 2.0691 2.8076 2.8076 2.8269 2.8269 3.1146 3.1146 3.1571 3.1571 3.3873 3.3873 3.3988 3.3988 3.5354 3.5354 3.5631 3.5631 3.6431 3.6431 3.7039 3.7039 3.7518 3.7518 3.8253 3.8253 3.9114 3.9114 3.9272 3.9272 4.0437 4.0437 4.0663 4.0663 4.2145 4.2145 4.2566 4.2566 4.2707 4.2707 4.6263 4.6263 4.6508 4.6508 4.6995 4.6995 4.8854 4.8854 4.9590 4.9590 5.1233 5.1233 5.2979 5.2979 5.3741 5.3741 5.5263 5.5263 7.0026 7.0026 7.1092 7.1092 7.2237 7.2237 7.7501 7.7501 7.8739 7.8739 7.9306 7.9306 7.9925 7.9925 8.1338 8.1338 8.1781 8.1781 8.2074 8.2074 8.2474 8.2474 8.3579 8.3579 8.5510 8.5510 8.6866 8.6866 8.8352 8.8352 8.9689 8.9689 9.1377 9.1377 9.1554 9.1554 9.1811 9.1811 9.2608 9.2608 9.7371 9.7371 10.2889 10.2889 10.7064 10.7064 11.0640 11.0640 11.0681 11.0681 11.2241 11.2242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9958 0.9958 0.9649 0.9649 0.5930 0.5930 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449 ( 39351 PWs) bands (ev): -13.4503 -13.4503 -13.3056 -13.3056 -13.1893 -13.1893 -13.1220 -13.1220 -13.0650 -13.0650 -13.0522 -13.0522 -12.8950 -12.8950 -12.8713 -12.8713 -10.7250 -10.7250 -10.7236 -10.7236 -10.5146 -10.5146 -10.4491 -10.4491 -10.2494 -10.2494 -10.2282 -10.2282 -9.4934 -9.4934 -9.4764 -9.4764 -9.4589 -9.4589 -9.4022 -9.4022 -2.3972 -2.3972 -2.3498 -2.3498 -2.3159 -2.3159 -2.2715 -2.2715 -2.1073 -2.1073 -2.0351 -2.0351 -1.8777 -1.8777 -1.6353 -1.6353 -1.2164 -1.2164 -1.1868 -1.1868 -1.1001 -1.1001 -0.8756 -0.8756 -0.8179 -0.8179 -0.7051 -0.7051 -0.6786 -0.6786 -0.4840 -0.4840 -0.4089 -0.4089 -0.3485 -0.3485 -0.1675 -0.1675 -0.0949 -0.0949 0.0653 0.0653 0.1133 0.1133 0.1538 0.1538 0.2708 0.2708 2.0479 2.0479 2.0678 2.0678 2.8037 2.8037 2.8262 2.8262 3.1126 3.1126 3.1357 3.1357 3.3702 3.3702 3.3882 3.3882 3.4484 3.4484 3.4863 3.4863 3.6207 3.6207 3.6813 3.6813 3.7384 3.7384 3.7799 3.7799 3.9270 3.9270 4.0022 4.0022 4.0679 4.0679 4.1078 4.1078 4.2447 4.2447 4.2836 4.2836 4.4691 4.4691 4.5674 4.5674 4.6906 4.6906 4.7346 4.7346 4.9016 4.9016 4.9262 4.9262 5.2282 5.2282 5.2667 5.2667 5.2951 5.2951 5.4226 5.4226 7.0719 7.0719 7.1233 7.1233 7.3769 7.3769 7.6717 7.6717 7.8180 7.8180 7.9354 7.9354 8.0487 8.0487 8.1159 8.1159 8.1442 8.1442 8.1663 8.1663 8.3595 8.3595 8.3875 8.3875 8.4806 8.4806 8.5811 8.5811 8.9337 8.9337 9.0266 9.0266 9.0752 9.0752 9.1277 9.1277 9.1797 9.1797 9.1988 9.1988 10.2746 10.2746 10.5274 10.5274 10.7932 10.7932 10.8438 10.8438 10.9881 10.9881 11.1187 11.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9982 0.9982 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4759-0.1378 ( 39351 PWs) bands (ev): -13.4344 -13.4344 -13.2665 -13.2665 -13.2077 -13.2077 -13.1929 -13.1929 -13.0540 -13.0540 -12.9932 -12.9932 -12.9254 -12.9254 -12.8812 -12.8812 -10.7248 -10.7248 -10.7204 -10.7204 -10.5167 -10.5167 -10.4513 -10.4513 -10.2479 -10.2479 -10.2262 -10.2262 -9.4933 -9.4933 -9.4755 -9.4755 -9.4621 -9.4621 -9.4011 -9.4011 -2.4242 -2.4242 -2.3785 -2.3785 -2.2299 -2.2299 -2.1736 -2.1736 -2.1371 -2.1371 -2.0500 -2.0500 -1.9110 -1.9110 -1.6257 -1.6257 -1.2533 -1.2533 -1.1679 -1.1679 -1.0882 -1.0882 -0.9075 -0.9075 -0.8267 -0.8267 -0.7351 -0.7351 -0.6419 -0.6419 -0.4661 -0.4661 -0.3446 -0.3446 -0.3295 -0.3295 -0.1412 -0.1412 -0.0807 -0.0807 -0.0173 -0.0173 0.0454 0.0454 0.1423 0.1423 0.2588 0.2588 2.0473 2.0473 2.0725 2.0725 2.8347 2.8347 2.8717 2.8717 3.0985 3.0985 3.1497 3.1497 3.3720 3.3720 3.4029 3.4029 3.4468 3.4468 3.5091 3.5091 3.5984 3.5984 3.6858 3.6858 3.7292 3.7292 3.7710 3.7710 3.9163 3.9163 3.9948 3.9948 4.0479 4.0479 4.0995 4.0995 4.1674 4.1674 4.3370 4.3370 4.3944 4.3944 4.5466 4.5466 4.6764 4.6764 4.8229 4.8229 4.8911 4.8911 4.9374 4.9374 5.1937 5.1937 5.2641 5.2641 5.2916 5.2916 5.3841 5.3841 7.0830 7.0830 7.1342 7.1342 7.3705 7.3705 7.6660 7.6660 7.8052 7.8052 7.9122 7.9122 8.0506 8.0506 8.1269 8.1269 8.1499 8.1499 8.1874 8.1874 8.3696 8.3696 8.3953 8.3953 8.4908 8.4908 8.5955 8.5955 8.9656 8.9656 9.0220 9.0220 9.0638 9.0638 9.1279 9.1279 9.1603 9.1603 9.2081 9.2081 10.3365 10.3365 10.5632 10.5632 10.8085 10.8085 10.8988 10.8988 10.9227 10.9227 11.1442 11.1443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9917 0.9917 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4759 0.3071 ( 39356 PWs) bands (ev): -13.4007 -13.4007 -13.2585 -13.2585 -13.2130 -13.2130 -13.1758 -13.1758 -13.0781 -13.0781 -13.0440 -13.0440 -12.9478 -12.9478 -12.8417 -12.8417 -10.7706 -10.7706 -10.6767 -10.6767 -10.5641 -10.5641 -10.4111 -10.4111 -10.2485 -10.2485 -10.2238 -10.2238 -9.4852 -9.4852 -9.4724 -9.4724 -9.4538 -9.4538 -9.4083 -9.4083 -2.4106 -2.4106 -2.3577 -2.3577 -2.2805 -2.2805 -2.1774 -2.1774 -2.0744 -2.0744 -2.0096 -2.0096 -1.8931 -1.8931 -1.6594 -1.6594 -1.2442 -1.2442 -1.0641 -1.0641 -0.9519 -0.9519 -0.9081 -0.9081 -0.8496 -0.8496 -0.7187 -0.7187 -0.6438 -0.6438 -0.5238 -0.5238 -0.4307 -0.4307 -0.3505 -0.3505 -0.2770 -0.2770 -0.1479 -0.1479 -0.0414 -0.0414 0.0579 0.0579 0.1386 0.1386 0.2675 0.2675 2.0465 2.0465 2.0867 2.0867 2.7440 2.7440 2.8447 2.8447 3.1249 3.1249 3.1610 3.1610 3.3857 3.3857 3.3938 3.3938 3.4046 3.4046 3.4528 3.4528 3.6397 3.6397 3.6928 3.6928 3.7339 3.7339 3.7580 3.7580 3.9128 3.9128 3.9843 3.9843 4.0541 4.0541 4.1217 4.1217 4.2187 4.2187 4.2770 4.2770 4.3787 4.3787 4.6918 4.6918 4.7986 4.7986 4.8370 4.8370 4.8846 4.8846 5.0018 5.0018 5.1442 5.1442 5.2173 5.2173 5.2369 5.2369 5.3651 5.3651 7.0387 7.0387 7.1204 7.1204 7.2304 7.2304 7.7333 7.7333 7.8968 7.8968 7.9262 7.9262 7.9637 7.9637 8.1448 8.1448 8.1991 8.1991 8.2359 8.2359 8.2657 8.2657 8.3647 8.3647 8.6013 8.6013 8.7075 8.7075 8.8396 8.8396 8.9070 8.9070 9.0942 9.0942 9.1444 9.1444 9.1736 9.1736 9.2595 9.2595 10.2125 10.2125 10.3080 10.3080 10.6428 10.6428 10.6873 10.6873 11.1111 11.1111 11.1536 11.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9807 0.9807 0.7713 0.7713 0.2751 0.2751 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 0.0000 0.0000 k = 0.0000 0.4759-0.5827 ( 39345 PWs) bands (ev): -13.3608 -13.3608 -13.2912 -13.2912 -13.2504 -13.2504 -13.1508 -13.1508 -13.0697 -13.0697 -13.0464 -13.0464 -12.9640 -12.9640 -12.8270 -12.8270 -10.7779 -10.7779 -10.6940 -10.6940 -10.5156 -10.5156 -10.4347 -10.4347 -10.2584 -10.2584 -10.2131 -10.2131 -9.4913 -9.4913 -9.4506 -9.4506 -9.4484 -9.4484 -9.4291 -9.4291 -2.4382 -2.4382 -2.3633 -2.3633 -2.2318 -2.2318 -2.1644 -2.1644 -2.0719 -2.0719 -1.9714 -1.9714 -1.8612 -1.8612 -1.7370 -1.7370 -1.2856 -1.2856 -1.1455 -1.1455 -1.0040 -1.0040 -0.8390 -0.8390 -0.7779 -0.7779 -0.7107 -0.7107 -0.6662 -0.6662 -0.5206 -0.5206 -0.4156 -0.4156 -0.3058 -0.3058 -0.2158 -0.2158 -0.1871 -0.1871 -0.1307 -0.1307 0.0320 0.0320 0.1176 0.1176 0.3646 0.3646 2.0490 2.0490 2.0674 2.0674 2.6701 2.6701 2.7719 2.7719 3.1172 3.1172 3.1373 3.1373 3.3774 3.3774 3.4086 3.4086 3.4710 3.4710 3.5221 3.5221 3.5713 3.5713 3.5976 3.5976 3.7720 3.7720 3.8168 3.8168 3.8966 3.8966 4.0028 4.0028 4.0700 4.0700 4.2001 4.2001 4.2259 4.2259 4.3336 4.3336 4.3616 4.3616 4.6853 4.6853 4.7443 4.7443 4.8395 4.8395 4.8841 4.8841 4.9696 4.9696 5.2047 5.2047 5.2409 5.2409 5.2522 5.2522 5.2826 5.2826 7.0924 7.0924 7.1208 7.1208 7.3758 7.3758 7.6642 7.6642 7.8032 7.8032 7.9029 7.9029 8.1018 8.1018 8.1270 8.1270 8.1487 8.1487 8.1721 8.1721 8.3608 8.3608 8.4367 8.4367 8.4753 8.4753 8.5791 8.5791 8.9396 8.9396 9.0304 9.0304 9.1013 9.1013 9.1328 9.1328 9.1760 9.1760 9.2007 9.2007 10.4593 10.4593 10.5309 10.5309 10.5630 10.5630 10.9305 10.9305 11.0789 11.0789 11.1700 11.1700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9973 0.9973 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3397-0.1378 ( 39351 PWs) bands (ev): -13.4344 -13.4344 -13.2665 -13.2665 -13.2076 -13.2076 -13.1929 -13.1929 -13.0540 -13.0540 -12.9932 -12.9932 -12.9254 -12.9254 -12.8812 -12.8812 -10.7249 -10.7249 -10.7203 -10.7203 -10.5167 -10.5167 -10.4513 -10.4513 -10.2479 -10.2479 -10.2262 -10.2262 -9.4933 -9.4933 -9.4755 -9.4755 -9.4621 -9.4621 -9.4011 -9.4011 -2.4242 -2.4242 -2.3786 -2.3786 -2.2299 -2.2299 -2.1736 -2.1736 -2.1371 -2.1371 -2.0500 -2.0500 -1.9110 -1.9110 -1.6257 -1.6257 -1.2533 -1.2533 -1.1679 -1.1679 -1.0882 -1.0882 -0.9075 -0.9075 -0.8267 -0.8267 -0.7351 -0.7351 -0.6419 -0.6419 -0.4661 -0.4661 -0.3446 -0.3446 -0.3295 -0.3295 -0.1412 -0.1412 -0.0807 -0.0807 -0.0173 -0.0173 0.0454 0.0454 0.1423 0.1423 0.2588 0.2588 2.0474 2.0474 2.0725 2.0725 2.8347 2.8347 2.8717 2.8717 3.0985 3.0985 3.1497 3.1497 3.3720 3.3720 3.4029 3.4029 3.4468 3.4468 3.5091 3.5091 3.5983 3.5983 3.6858 3.6858 3.7292 3.7292 3.7710 3.7710 3.9163 3.9163 3.9948 3.9948 4.0479 4.0479 4.0995 4.0995 4.1674 4.1674 4.3370 4.3370 4.3944 4.3944 4.5466 4.5466 4.6764 4.6764 4.8229 4.8229 4.8910 4.8910 4.9374 4.9374 5.1938 5.1938 5.2641 5.2641 5.2915 5.2915 5.3841 5.3841 7.0830 7.0830 7.1342 7.1342 7.3705 7.3705 7.6660 7.6660 7.8052 7.8052 7.9122 7.9122 8.0506 8.0506 8.1269 8.1269 8.1499 8.1499 8.1874 8.1874 8.3696 8.3696 8.3953 8.3953 8.4908 8.4908 8.5955 8.5955 8.9656 8.9656 9.0220 9.0220 9.0638 9.0638 9.1279 9.1279 9.1603 9.1603 9.2081 9.2081 10.3365 10.3365 10.5632 10.5632 10.8085 10.8085 10.8988 10.8988 10.9227 10.9227 11.1442 11.1443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9917 0.9917 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3397 0.3071 ( 39356 PWs) bands (ev): -13.4007 -13.4007 -13.2585 -13.2585 -13.2130 -13.2130 -13.1758 -13.1758 -13.0781 -13.0781 -13.0440 -13.0440 -12.9478 -12.9478 -12.8417 -12.8417 -10.7706 -10.7706 -10.6767 -10.6767 -10.5641 -10.5641 -10.4111 -10.4111 -10.2485 -10.2485 -10.2238 -10.2238 -9.4852 -9.4852 -9.4724 -9.4724 -9.4538 -9.4538 -9.4083 -9.4083 -2.4106 -2.4106 -2.3577 -2.3577 -2.2805 -2.2805 -2.1774 -2.1774 -2.0744 -2.0744 -2.0096 -2.0096 -1.8931 -1.8931 -1.6594 -1.6594 -1.2442 -1.2442 -1.0641 -1.0641 -0.9519 -0.9519 -0.9081 -0.9081 -0.8496 -0.8496 -0.7187 -0.7187 -0.6438 -0.6438 -0.5238 -0.5238 -0.4307 -0.4307 -0.3505 -0.3505 -0.2770 -0.2770 -0.1479 -0.1479 -0.0414 -0.0414 0.0579 0.0579 0.1386 0.1386 0.2675 0.2675 2.0465 2.0465 2.0867 2.0867 2.7440 2.7440 2.8447 2.8447 3.1249 3.1249 3.1610 3.1610 3.3857 3.3857 3.3938 3.3938 3.4046 3.4046 3.4528 3.4528 3.6397 3.6397 3.6928 3.6928 3.7339 3.7339 3.7580 3.7580 3.9128 3.9128 3.9843 3.9843 4.0541 4.0541 4.1217 4.1217 4.2187 4.2187 4.2770 4.2770 4.3787 4.3787 4.6918 4.6918 4.7986 4.7986 4.8370 4.8370 4.8846 4.8846 5.0018 5.0018 5.1443 5.1443 5.2173 5.2173 5.2369 5.2369 5.3651 5.3651 7.0387 7.0387 7.1204 7.1204 7.2304 7.2304 7.7333 7.7333 7.8968 7.8968 7.9262 7.9262 7.9637 7.9637 8.1448 8.1448 8.1991 8.1991 8.2360 8.2360 8.2657 8.2657 8.3647 8.3647 8.6013 8.6013 8.7075 8.7075 8.8396 8.8396 8.9070 8.9070 9.0942 9.0942 9.1444 9.1444 9.1736 9.1736 9.2595 9.2595 10.2125 10.2125 10.3080 10.3080 10.6428 10.6428 10.6873 10.6873 11.1111 11.1111 11.1535 11.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9807 0.9807 0.7713 0.7713 0.2751 0.2751 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 0.0000 0.0000 k = 0.3333 0.3397-0.5827 ( 39345 PWs) bands (ev): -13.3608 -13.3608 -13.2912 -13.2912 -13.2504 -13.2504 -13.1508 -13.1508 -13.0697 -13.0697 -13.0464 -13.0464 -12.9640 -12.9640 -12.8270 -12.8270 -10.7779 -10.7779 -10.6940 -10.6940 -10.5156 -10.5156 -10.4347 -10.4347 -10.2584 -10.2584 -10.2131 -10.2131 -9.4913 -9.4913 -9.4506 -9.4506 -9.4484 -9.4484 -9.4291 -9.4291 -2.4382 -2.4382 -2.3633 -2.3633 -2.2318 -2.2318 -2.1644 -2.1644 -2.0719 -2.0719 -1.9714 -1.9714 -1.8612 -1.8612 -1.7370 -1.7370 -1.2856 -1.2856 -1.1455 -1.1455 -1.0040 -1.0040 -0.8390 -0.8390 -0.7779 -0.7779 -0.7107 -0.7107 -0.6662 -0.6662 -0.5206 -0.5206 -0.4156 -0.4156 -0.3058 -0.3058 -0.2158 -0.2158 -0.1871 -0.1871 -0.1307 -0.1307 0.0320 0.0320 0.1176 0.1176 0.3646 0.3646 2.0490 2.0490 2.0674 2.0674 2.6701 2.6701 2.7719 2.7719 3.1172 3.1172 3.1373 3.1373 3.3774 3.3774 3.4086 3.4086 3.4710 3.4710 3.5221 3.5221 3.5713 3.5713 3.5976 3.5976 3.7720 3.7720 3.8168 3.8168 3.8966 3.8966 4.0029 4.0029 4.0700 4.0700 4.2001 4.2001 4.2259 4.2259 4.3336 4.3336 4.3617 4.3617 4.6853 4.6853 4.7443 4.7443 4.8395 4.8395 4.8840 4.8840 4.9696 4.9696 5.2047 5.2047 5.2409 5.2409 5.2521 5.2521 5.2826 5.2826 7.0924 7.0924 7.1208 7.1208 7.3758 7.3758 7.6642 7.6642 7.8032 7.8032 7.9029 7.9029 8.1018 8.1018 8.1270 8.1270 8.1487 8.1487 8.1721 8.1721 8.3608 8.3608 8.4367 8.4367 8.4753 8.4753 8.5791 8.5791 8.9396 8.9396 9.0304 9.0304 9.1013 9.1013 9.1328 9.1328 9.1760 9.1760 9.2007 9.2007 10.4593 10.4593 10.5309 10.5309 10.5630 10.5630 10.9305 10.9305 11.0788 11.0788 11.1700 11.1701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9973 0.9973 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8157-0.2756 ( 39390 PWs) bands (ev): -13.4037 -13.4037 -13.2912 -13.2912 -13.2491 -13.2491 -13.1818 -13.1818 -13.0365 -13.0365 -12.9713 -12.9713 -12.9386 -12.9386 -12.8841 -12.8841 -10.7262 -10.7262 -10.7176 -10.7176 -10.5104 -10.5104 -10.4552 -10.4552 -10.2477 -10.2477 -10.2267 -10.2267 -9.4993 -9.4993 -9.4760 -9.4760 -9.4559 -9.4559 -9.4028 -9.4028 -2.4303 -2.4303 -2.3452 -2.3452 -2.2531 -2.2531 -2.2037 -2.2037 -2.1647 -2.1647 -2.0569 -2.0569 -1.8361 -1.8361 -1.6602 -1.6602 -1.2483 -1.2483 -1.1922 -1.1922 -1.1068 -1.1068 -0.8944 -0.8944 -0.8312 -0.8312 -0.7518 -0.7518 -0.6212 -0.6212 -0.4047 -0.4047 -0.3643 -0.3643 -0.3441 -0.3441 -0.1571 -0.1571 -0.0363 -0.0363 -0.0201 -0.0201 0.0740 0.0740 0.1290 0.1290 0.2813 0.2813 2.0526 2.0526 2.0751 2.0751 2.8431 2.8431 2.8481 2.8481 3.1056 3.1056 3.1400 3.1400 3.3582 3.3582 3.3781 3.3781 3.4274 3.4274 3.4850 3.4850 3.6268 3.6268 3.6868 3.6868 3.7343 3.7343 3.7640 3.7640 3.9014 3.9014 3.9525 3.9525 4.0483 4.0483 4.0834 4.0834 4.2327 4.2327 4.3055 4.3055 4.3545 4.3545 4.5965 4.5965 4.6703 4.6703 4.8475 4.8475 4.8780 4.8780 4.9288 4.9288 5.2174 5.2174 5.2710 5.2710 5.3374 5.3374 5.3521 5.3521 7.0827 7.0827 7.1365 7.1365 7.3832 7.3832 7.6404 7.6404 7.7840 7.7840 7.8935 7.8935 8.0417 8.0417 8.1380 8.1380 8.1545 8.1545 8.1998 8.1998 8.3682 8.3682 8.4084 8.4084 8.4817 8.4817 8.6067 8.6067 8.9719 8.9719 9.0334 9.0334 9.0845 9.0845 9.1029 9.1029 9.1342 9.1342 9.2125 9.2125 10.3057 10.3057 10.7059 10.7059 10.8299 10.8299 10.8499 10.8499 11.1259 11.1259 11.1349 11.1349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9993 0.9993 0.9796 0.9796 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8157 0.1694 ( 39386 PWs) bands (ev): -13.3405 -13.3405 -13.2952 -13.2952 -13.2337 -13.2337 -13.2095 -13.2095 -13.0691 -13.0691 -13.0217 -13.0217 -12.9624 -12.9624 -12.8294 -12.8294 -10.7756 -10.7756 -10.6950 -10.6950 -10.5160 -10.5160 -10.4335 -10.4335 -10.2586 -10.2586 -10.2128 -10.2128 -9.4847 -9.4847 -9.4505 -9.4505 -9.4484 -9.4484 -9.4361 -9.4361 -2.4357 -2.4357 -2.3880 -2.3880 -2.2560 -2.2560 -2.2052 -2.2052 -2.0200 -2.0200 -1.9300 -1.9300 -1.8420 -1.8420 -1.7709 -1.7709 -1.2599 -1.2599 -1.2198 -1.2198 -1.0397 -1.0397 -0.8433 -0.8433 -0.7960 -0.7960 -0.6858 -0.6858 -0.5461 -0.5461 -0.4677 -0.4677 -0.4135 -0.4135 -0.3521 -0.3521 -0.2474 -0.2474 -0.1814 -0.1814 -0.1351 -0.1351 0.0579 0.0579 0.0998 0.0998 0.3671 0.3671 2.0380 2.0380 2.0717 2.0717 2.7121 2.7121 2.7555 2.7555 3.1246 3.1246 3.1512 3.1512 3.3595 3.3595 3.4131 3.4131 3.4929 3.4929 3.5200 3.5200 3.6039 3.6039 3.6143 3.6143 3.7560 3.7560 3.8210 3.8210 3.8769 3.8769 3.9848 3.9848 4.0514 4.0514 4.1005 4.1005 4.2285 4.2285 4.3225 4.3225 4.3909 4.3909 4.6739 4.6739 4.7191 4.7191 4.8516 4.8516 4.9147 4.9147 4.9791 4.9791 5.2073 5.2073 5.2178 5.2178 5.2583 5.2583 5.2829 5.2829 7.0938 7.0938 7.1192 7.1192 7.3592 7.3592 7.6628 7.6628 7.8028 7.8028 7.8738 7.8738 8.1171 8.1171 8.1340 8.1340 8.1568 8.1568 8.1908 8.1908 8.3760 8.3760 8.4321 8.4321 8.4511 8.4511 8.6012 8.6012 8.9691 8.9691 9.0285 9.0285 9.0840 9.0840 9.1149 9.1149 9.1528 9.1528 9.2051 9.2051 10.4710 10.4710 10.4895 10.4895 10.7749 10.7749 10.8349 10.8349 11.1821 11.1821 11.2167 11.2167 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 1.0000 1.0000 1.0000 1.0000 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 0.9991 0.9991 0.9894 0.9894 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8157-0.7205 ( 39335 PWs) bands (ev): -13.3768 -13.3768 -13.2756 -13.2756 -13.2247 -13.2247 -13.1705 -13.1705 -13.0789 -13.0789 -13.0720 -13.0720 -12.9134 -12.9134 -12.8489 -12.8489 -10.7717 -10.7717 -10.6767 -10.6767 -10.5555 -10.5555 -10.4139 -10.4139 -10.2499 -10.2499 -10.2235 -10.2235 -9.4870 -9.4870 -9.4705 -9.4705 -9.4570 -9.4570 -9.4074 -9.4074 -2.3989 -2.3989 -2.3612 -2.3612 -2.3111 -2.3111 -2.2244 -2.2244 -2.0474 -2.0474 -1.9981 -1.9981 -1.8342 -1.8342 -1.7136 -1.7136 -1.2461 -1.2461 -1.0651 -1.0651 -0.9839 -0.9839 -0.9340 -0.9340 -0.8513 -0.8513 -0.6771 -0.6771 -0.6082 -0.6082 -0.5205 -0.5205 -0.4226 -0.4226 -0.3284 -0.3284 -0.2830 -0.2830 -0.1240 -0.1240 -0.0517 -0.0517 0.0522 0.0522 0.1580 0.1580 0.2604 0.2604 2.0488 2.0488 2.0930 2.0930 2.7559 2.7559 2.8432 2.8432 3.1034 3.1034 3.1675 3.1675 3.3080 3.3080 3.3958 3.3958 3.4004 3.4004 3.4201 3.4201 3.6679 3.6679 3.6903 3.6903 3.7331 3.7331 3.8007 3.8007 3.9166 3.9166 3.9613 3.9613 4.0213 4.0213 4.0657 4.0657 4.2110 4.2110 4.3288 4.3288 4.3756 4.3756 4.7557 4.7557 4.7938 4.7938 4.8369 4.8369 4.8774 4.8774 4.9800 4.9800 5.1884 5.1884 5.2166 5.2166 5.2926 5.2926 5.3049 5.3049 7.0357 7.0357 7.1197 7.1197 7.2337 7.2337 7.7194 7.7194 7.8686 7.8686 7.9147 7.9147 7.9291 7.9291 8.1455 8.1455 8.1969 8.1969 8.2581 8.2581 8.2883 8.2883 8.3937 8.3937 8.5970 8.5970 8.7516 8.7516 8.8346 8.8346 8.8915 8.8915 9.0818 9.0818 9.1357 9.1357 9.1591 9.1591 9.2624 9.2624 10.1350 10.1350 10.4863 10.4863 10.6839 10.6839 10.7390 10.7390 11.1116 11.1116 11.1596 11.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9835 0.9835 0.3983 0.3983 0.0671 0.0671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1362 0.0000 ( 39376 PWs) bands (ev): -13.4837 -13.4837 -13.3123 -13.3123 -13.1914 -13.1914 -13.1175 -13.1175 -13.0465 -13.0465 -12.9950 -12.9950 -12.9348 -12.9348 -12.8652 -12.8652 -10.7081 -10.7081 -10.6765 -10.6765 -10.5785 -10.5785 -10.4349 -10.4349 -10.2620 -10.2620 -10.2163 -10.2163 -9.5070 -9.5070 -9.4902 -9.4902 -9.4725 -9.4725 -9.3791 -9.3791 -2.4721 -2.4721 -2.4050 -2.4050 -2.3050 -2.3050 -2.2570 -2.2570 -2.1906 -2.1906 -2.1120 -2.1120 -1.8334 -1.8334 -1.5693 -1.5693 -1.2664 -1.2664 -1.2254 -1.2254 -1.1069 -1.1069 -0.8888 -0.8888 -0.8355 -0.8355 -0.7664 -0.7664 -0.5072 -0.5072 -0.4578 -0.4578 -0.3512 -0.3512 -0.2644 -0.2644 -0.2013 -0.2013 -0.0493 -0.0493 0.0862 0.0862 0.1507 0.1507 0.2148 0.2148 0.3535 0.3535 2.0216 2.0216 2.0833 2.0833 2.7635 2.7635 2.8567 2.8567 3.0681 3.0681 3.1804 3.1804 3.3840 3.3840 3.4011 3.4011 3.4572 3.4572 3.5669 3.5669 3.6361 3.6361 3.6705 3.6705 3.7298 3.7298 3.7943 3.7943 3.9098 3.9098 3.9820 3.9820 3.9940 3.9940 4.1142 4.1142 4.1543 4.1543 4.1668 4.1668 4.3183 4.3183 4.6629 4.6629 4.6914 4.6914 4.7184 4.7184 4.8478 4.8478 4.9084 4.9084 5.2060 5.2060 5.3528 5.3528 5.3999 5.3999 5.4954 5.4954 6.9914 6.9914 7.1122 7.1122 7.2322 7.2322 7.7258 7.7258 7.8427 7.8427 7.8802 7.8802 7.9364 7.9364 8.1432 8.1432 8.2005 8.2005 8.2089 8.2089 8.2602 8.2602 8.3974 8.3974 8.5614 8.5614 8.7775 8.7775 8.8680 8.8680 8.9390 8.9390 9.0050 9.0050 9.1441 9.1441 9.1892 9.1892 9.2643 9.2643 10.0189 10.0189 10.3395 10.3395 10.7243 10.7243 10.9381 10.9381 11.0954 11.0954 11.2563 11.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9786 0.9786 0.9610 0.9610 0.3626 0.3626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1362 0.4449 ( 39355 PWs) bands (ev): -13.4235 -13.4235 -13.3143 -13.3143 -13.2154 -13.2154 -13.1371 -13.1371 -13.0848 -13.0848 -13.0148 -13.0148 -12.9028 -12.9028 -12.8601 -12.8601 -10.7255 -10.7255 -10.7208 -10.7208 -10.5093 -10.5093 -10.4505 -10.4505 -10.2495 -10.2495 -10.2280 -10.2280 -9.4875 -9.4875 -9.4773 -9.4773 -9.4646 -9.4646 -9.4042 -9.4042 -2.4369 -2.4369 -2.3890 -2.3890 -2.3155 -2.3155 -2.2658 -2.2658 -2.1001 -2.1001 -2.0033 -2.0033 -1.8502 -1.8502 -1.6612 -1.6612 -1.2775 -1.2775 -1.1995 -1.1995 -1.0876 -1.0876 -0.9458 -0.9458 -0.7818 -0.7818 -0.6827 -0.6827 -0.5830 -0.5830 -0.4614 -0.4614 -0.3998 -0.3998 -0.2935 -0.2935 -0.1851 -0.1851 -0.0801 -0.0801 0.0448 0.0448 0.0919 0.0919 0.1649 0.1649 0.2792 0.2792 2.0481 2.0481 2.0726 2.0726 2.8116 2.8116 2.8369 2.8369 3.1055 3.1055 3.1554 3.1554 3.3766 3.3766 3.3956 3.3956 3.4309 3.4309 3.5020 3.5020 3.6093 3.6093 3.6669 3.6669 3.7018 3.7018 3.7450 3.7450 3.9331 3.9331 3.9939 3.9939 4.0630 4.0630 4.0874 4.0874 4.1989 4.1989 4.2680 4.2680 4.3992 4.3992 4.5979 4.5979 4.7237 4.7237 4.7459 4.7459 4.9119 4.9119 4.9480 4.9480 5.2250 5.2250 5.2894 5.2894 5.3192 5.3192 5.3894 5.3894 7.0709 7.0709 7.1251 7.1251 7.3733 7.3733 7.6478 7.6478 7.7901 7.7901 7.8905 7.8905 8.0493 8.0493 8.1356 8.1356 8.1562 8.1562 8.1914 8.1914 8.3619 8.3619 8.4042 8.4042 8.4790 8.4790 8.6028 8.6028 8.9820 8.9820 9.0183 9.0183 9.0563 9.0563 9.1066 9.1066 9.1378 9.1378 9.2009 9.2009 10.3392 10.3392 10.5924 10.5924 10.8463 10.8463 10.9647 10.9647 11.0823 11.0823 11.1933 11.1933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9992 0.9992 0.9889 0.9889 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1362-0.4449 ( 39355 PWs) bands (ev): -13.4235 -13.4235 -13.3143 -13.3143 -13.2154 -13.2154 -13.1371 -13.1371 -13.0848 -13.0848 -13.0148 -13.0148 -12.9028 -12.9028 -12.8601 -12.8601 -10.7255 -10.7255 -10.7208 -10.7208 -10.5093 -10.5093 -10.4505 -10.4505 -10.2495 -10.2495 -10.2280 -10.2280 -9.4875 -9.4875 -9.4773 -9.4773 -9.4646 -9.4646 -9.4042 -9.4042 -2.4369 -2.4369 -2.3890 -2.3890 -2.3155 -2.3155 -2.2658 -2.2658 -2.1001 -2.1001 -2.0032 -2.0032 -1.8502 -1.8502 -1.6612 -1.6612 -1.2775 -1.2775 -1.1995 -1.1995 -1.0876 -1.0876 -0.9458 -0.9458 -0.7818 -0.7818 -0.6827 -0.6827 -0.5830 -0.5830 -0.4614 -0.4614 -0.3998 -0.3998 -0.2935 -0.2935 -0.1851 -0.1851 -0.0801 -0.0801 0.0448 0.0448 0.0919 0.0919 0.1649 0.1649 0.2792 0.2792 2.0481 2.0481 2.0726 2.0726 2.8116 2.8116 2.8369 2.8369 3.1055 3.1055 3.1554 3.1554 3.3766 3.3766 3.3956 3.3956 3.4309 3.4309 3.5020 3.5020 3.6093 3.6093 3.6669 3.6669 3.7018 3.7018 3.7450 3.7450 3.9331 3.9331 3.9940 3.9940 4.0629 4.0629 4.0874 4.0874 4.1988 4.1988 4.2680 4.2680 4.3993 4.3993 4.5979 4.5979 4.7237 4.7237 4.7459 4.7459 4.9119 4.9119 4.9480 4.9480 5.2250 5.2250 5.2893 5.2893 5.3192 5.3192 5.3894 5.3894 7.0709 7.0709 7.1251 7.1251 7.3733 7.3733 7.6478 7.6478 7.7901 7.7901 7.8905 7.8905 8.0493 8.0493 8.1356 8.1356 8.1562 8.1562 8.1914 8.1914 8.3619 8.3619 8.4042 8.4042 8.4790 8.4790 8.6028 8.6028 8.9820 8.9820 9.0183 9.0183 9.0563 9.0563 9.1066 9.1066 9.1378 9.1378 9.2009 9.2009 10.3392 10.3392 10.5924 10.5924 10.8463 10.8463 10.9647 10.9647 11.0823 11.0823 11.1933 11.1933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9992 0.9992 0.9889 0.9889 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2525 ev ! total energy = -884.92282257 Ry Harris-Foulkes estimate = -884.92282258 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -317.48127025 Ry hartree contribution = 264.65962961 Ry xc contribution = -247.74673167 Ry ewald contribution = -584.35366104 Ry smearing contrib. (-TS) = -0.00078922 Ry convergence has been achieved in 25 iterations Writing output data file Cs4Fe2O5.save init_run : 27.50s CPU 20.77s WALL ( 1 calls) electrons : 1925.93s CPU 1428.03s WALL ( 1 calls) Called by init_run: wfcinit : 23.47s CPU 17.58s WALL ( 1 calls) potinit : 0.50s CPU 0.46s WALL ( 1 calls) Called by electrons: c_bands : 1440.01s CPU 1162.94s WALL ( 25 calls) sum_band : 438.65s CPU 227.64s WALL ( 25 calls) v_of_rho : 1.36s CPU 0.71s WALL ( 26 calls) v_h : 0.10s CPU 0.05s WALL ( 26 calls) v_xc : 1.26s CPU 0.66s WALL ( 26 calls) newd : 44.72s CPU 36.35s WALL ( 26 calls) mix_rho : 1.44s CPU 0.75s WALL ( 25 calls) Called by c_bands: init_us_2 : 13.33s CPU 6.99s WALL ( 714 calls) cegterg : 1219.24s CPU 1040.07s WALL ( 350 calls) Called by sum_band: sum_band:bec : 8.75s CPU 4.73s WALL ( 350 calls) addusdens : 8.57s CPU 5.74s WALL ( 25 calls) Called by *egterg: h_psi : 856.63s CPU 668.67s WALL ( 1703 calls) s_psi : 83.51s CPU 83.38s WALL ( 1703 calls) g_psi : 2.10s CPU 2.14s WALL ( 1339 calls) cdiaghg : 113.93s CPU 115.52s WALL ( 1689 calls) cegterg:over : 60.70s CPU 60.69s WALL ( 1339 calls) cegterg:upda : 57.29s CPU 59.59s WALL ( 1339 calls) cegterg:last : 20.48s CPU 20.48s WALL ( 350 calls) cdiaghg:chol : 7.46s CPU 7.68s WALL ( 1689 calls) cdiaghg:inve : 5.82s CPU 5.82s WALL ( 1689 calls) cdiaghg:para : 10.52s CPU 10.79s WALL ( 3378 calls) Called by h_psi: h_psi:vloc : 641.12s CPU 453.19s WALL ( 1703 calls) h_psi:vnl : 210.49s CPU 210.63s WALL ( 1703 calls) add_vuspsi : 108.35s CPU 108.32s WALL ( 1703 calls) General routines calbec : 218.64s CPU 161.65s WALL ( 2053 calls) fft : 2.81s CPU 1.46s WALL ( 790 calls) ffts : 0.58s CPU 0.29s WALL ( 204 calls) fftw : 850.46s CPU 545.20s WALL ( 819700 calls) interpolate : 1.28s CPU 0.67s WALL ( 204 calls) Parallel routines fft_scatter : 167.04s CPU 134.51s WALL ( 820694 calls) PWSCF : 32m48.78s CPU 24m28.88s WALL This run was terminated on: 20: 2:13 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=