Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:26:49 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 136 134 36 7189 7049 987 Max 137 135 37 7191 7070 989 Sum 4907 4831 1307 258827 254095 35553 bravais-lattice index = 14 lattice parameter (alat) = 14.0463 a.u. unit-cell volume = 2628.8097 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 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)= 14.046333 celldm(2)= 1.018566 celldm(3)= 1.053680 celldm(4)= -0.332820 celldm(5)= -0.014137 celldm(6)= -0.323752 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.329763 0.963708 0.000000 ) a(3) = ( -0.014896 -0.375745 0.984294 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.342182 0.145758 ) b(2) = ( 0.000000 1.037659 0.396116 ) b(3) = ( 0.000000 0.000000 1.015957 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 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 0.3386522), wk = 0.0740741 k( 3) = ( 0.0000000 0.3458863 0.1320387), wk = 0.0740741 k( 4) = ( 0.0000000 0.3458863 0.4706909), wk = 0.0740741 k( 5) = ( 0.0000000 0.3458863 -0.2066135), wk = 0.0740741 k( 6) = ( 0.3333333 0.1140605 0.0485859), wk = 0.0740741 k( 7) = ( 0.3333333 0.1140605 0.3872381), wk = 0.0740741 k( 8) = ( 0.3333333 0.1140605 -0.2900663), wk = 0.0740741 k( 9) = ( 0.3333333 0.4599468 0.1806246), wk = 0.0740741 k( 10) = ( 0.3333333 0.4599468 0.5192767), wk = 0.0740741 k( 11) = ( 0.3333333 0.4599468 -0.1580276), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2318258 -0.0834528), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2318258 0.2551994), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2318258 -0.4221050), 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: 258827 G-vectors FFT dimensions: ( 81, 81, 90) Smooth grid: 254095 G-vectors FFT dimensions: ( 80, 81, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.73 Mb ( 1770, 212) NL pseudopotentials 6.32 Mb ( 885, 468) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 7190) G-vector shells 0.05 Mb ( 7110) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 22.90 Mb ( 1770, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 3.03 Mb ( 468, 2, 212) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 175.90292, renormalised to 176.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 16.1 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 52.3 secs total energy = -1359.45996513 Ry Harris-Foulkes estimate = -1381.97553538 Ry estimated scf accuracy < 26.96079489 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 118.0 secs total energy = -1353.25958516 Ry Harris-Foulkes estimate = -1425.40928840 Ry estimated scf accuracy < 244.60645749 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 170.1 secs total energy = -1375.68449447 Ry Harris-Foulkes estimate = -1378.30187132 Ry estimated scf accuracy < 8.98463012 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-03, avg # of iterations = 2.0 total cpu time spent up to now is 200.4 secs total energy = -1376.26573529 Ry Harris-Foulkes estimate = -1376.52761257 Ry estimated scf accuracy < 1.50565136 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-04, avg # of iterations = 6.0 total cpu time spent up to now is 248.8 secs total energy = -1376.83241564 Ry Harris-Foulkes estimate = -1376.93477764 Ry estimated scf accuracy < 0.53503314 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 1.4 total cpu time spent up to now is 278.1 secs total energy = -1376.81726282 Ry Harris-Foulkes estimate = -1376.86424421 Ry estimated scf accuracy < 0.21876365 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.9 total cpu time spent up to now is 311.2 secs total energy = -1376.81462238 Ry Harris-Foulkes estimate = -1376.84762924 Ry estimated scf accuracy < 0.13319316 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-05, avg # of iterations = 7.5 total cpu time spent up to now is 357.5 secs total energy = -1376.82480775 Ry Harris-Foulkes estimate = -1376.86177574 Ry estimated scf accuracy < 0.25278820 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-05, avg # of iterations = 1.1 total cpu time spent up to now is 386.7 secs total energy = -1376.81666731 Ry Harris-Foulkes estimate = -1376.84353411 Ry estimated scf accuracy < 0.13214665 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-05, avg # of iterations = 1.5 total cpu time spent up to now is 416.1 secs total energy = -1376.81820883 Ry Harris-Foulkes estimate = -1376.82584920 Ry estimated scf accuracy < 0.03688577 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 9.2 total cpu time spent up to now is 464.6 secs total energy = -1376.82333974 Ry Harris-Foulkes estimate = -1376.82511119 Ry estimated scf accuracy < 0.00532080 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-06, avg # of iterations = 3.0 total cpu time spent up to now is 497.7 secs total energy = -1376.82392294 Ry Harris-Foulkes estimate = -1376.82443703 Ry estimated scf accuracy < 0.00182779 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 5.9 total cpu time spent up to now is 543.1 secs total energy = -1376.82397940 Ry Harris-Foulkes estimate = -1376.82474895 Ry estimated scf accuracy < 0.00294907 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 1.0 total cpu time spent up to now is 572.0 secs total energy = -1376.82421650 Ry Harris-Foulkes estimate = -1376.82432935 Ry estimated scf accuracy < 0.00045712 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 4.0 total cpu time spent up to now is 610.8 secs total energy = -1376.82432987 Ry Harris-Foulkes estimate = -1376.82433454 Ry estimated scf accuracy < 0.00001771 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 3.2 total cpu time spent up to now is 649.7 secs total energy = -1376.82433222 Ry Harris-Foulkes estimate = -1376.82433645 Ry estimated scf accuracy < 0.00001458 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-09, avg # of iterations = 1.0 total cpu time spent up to now is 678.6 secs total energy = -1376.82433372 Ry Harris-Foulkes estimate = -1376.82433435 Ry estimated scf accuracy < 0.00000184 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.9 total cpu time spent up to now is 722.5 secs total energy = -1376.82433412 Ry Harris-Foulkes estimate = -1376.82433495 Ry estimated scf accuracy < 0.00000384 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 751.6 secs total energy = -1376.82433445 Ry Harris-Foulkes estimate = -1376.82433451 Ry estimated scf accuracy < 0.00000025 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 4.2 total cpu time spent up to now is 797.0 secs total energy = -1376.82433452 Ry Harris-Foulkes estimate = -1376.82433456 Ry estimated scf accuracy < 0.00000015 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-11, avg # of iterations = 1.0 total cpu time spent up to now is 826.7 secs total energy = -1376.82433453 Ry Harris-Foulkes estimate = -1376.82433453 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 3.7 total cpu time spent up to now is 866.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31769 PWs) bands (ev): -68.6755 -68.6755 -68.6753 -68.6753 -68.6291 -68.6291 -68.6288 -68.6288 -40.8393 -40.8393 -40.8392 -40.8392 -40.7911 -40.7911 -40.7909 -40.7909 -39.9043 -39.9043 -39.9042 -39.9042 -39.8581 -39.8581 -39.8579 -39.8579 -39.8346 -39.8346 -39.8345 -39.8345 -39.7781 -39.7781 -39.7781 -39.7781 -20.8817 -20.8817 -20.8639 -20.8639 -20.8599 -20.8599 -20.8583 -20.8583 -14.2952 -14.2952 -14.2591 -14.2591 -13.5167 -13.5167 -13.5027 -13.5027 -13.4960 -13.4960 -13.3627 -13.3627 -13.1766 -13.1766 -13.1299 -13.1299 -13.1181 -13.1181 -13.0999 -13.0999 -13.0722 -13.0722 -13.0687 -13.0687 -13.0366 -13.0366 -13.0276 -13.0276 -5.6506 -5.6506 -5.6407 -5.6407 -5.6136 -5.6136 -5.5511 -5.5511 -4.8451 -4.8451 -4.8323 -4.8323 -4.8085 -4.8085 -4.7740 -4.7740 -4.7601 -4.7601 -4.7267 -4.7267 -4.6979 -4.6979 -4.6477 -4.6477 -1.7575 -1.7575 -1.7516 -1.7516 -0.9942 -0.9942 -0.9639 -0.9639 -0.9239 -0.9239 -0.9139 -0.9139 -0.8280 -0.8280 -0.7318 -0.7318 -0.6850 -0.6850 -0.6283 -0.6283 -0.5600 -0.5600 -0.5588 -0.5588 -0.4887 -0.4887 -0.4120 -0.4120 -0.1836 -0.1836 -0.1167 -0.1167 -0.0275 -0.0275 -0.0216 -0.0216 -0.0028 -0.0028 0.0141 0.0141 0.4685 0.4685 0.4776 0.4776 0.7717 0.7717 0.8845 0.8845 1.0916 1.0916 1.1454 1.1454 1.1657 1.1657 1.2521 1.2521 1.3395 1.3395 1.4186 1.4186 1.8678 1.8678 1.8738 1.8738 1.9284 1.9284 2.0089 2.0089 2.1056 2.1056 2.2090 2.2090 2.2408 2.2408 2.3457 2.3457 2.5359 2.5359 2.5717 2.5717 2.6757 2.6757 2.7103 2.7103 5.6424 5.6424 5.6676 5.6676 5.7024 5.7024 5.7029 5.7029 5.7333 5.7333 5.8074 5.8074 6.1297 6.1297 6.1630 6.1630 6.5484 6.5484 6.6129 6.6129 7.5644 7.5644 7.5860 7.5860 7.6851 7.6851 7.7674 7.7674 7.9274 7.9274 8.0346 8.0346 8.1705 8.1705 8.1742 8.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3387 ( 31773 PWs) bands (ev): -68.6757 -68.6757 -68.6752 -68.6752 -68.6291 -68.6291 -68.6289 -68.6289 -40.8393 -40.8393 -40.8392 -40.8392 -40.7910 -40.7910 -40.7909 -40.7909 -39.9043 -39.9043 -39.9043 -39.9043 -39.8582 -39.8582 -39.8580 -39.8580 -39.8346 -39.8346 -39.8346 -39.8346 -39.7780 -39.7780 -39.7780 -39.7780 -20.8770 -20.8770 -20.8678 -20.8678 -20.8599 -20.8599 -20.8591 -20.8591 -14.2898 -14.2898 -14.2702 -14.2702 -13.5072 -13.5072 -13.4991 -13.4991 -13.4858 -13.4858 -13.3995 -13.3995 -13.1552 -13.1552 -13.1265 -13.1265 -13.1170 -13.1170 -13.0989 -13.0989 -13.0830 -13.0830 -13.0688 -13.0688 -13.0426 -13.0426 -13.0175 -13.0175 -5.6447 -5.6447 -5.6396 -5.6396 -5.6016 -5.6016 -5.5686 -5.5686 -4.8387 -4.8387 -4.8275 -4.8275 -4.7863 -4.7863 -4.7753 -4.7753 -4.7649 -4.7649 -4.7224 -4.7224 -4.7054 -4.7054 -4.6709 -4.6709 -1.7711 -1.7711 -1.7498 -1.7498 -0.9895 -0.9895 -0.9719 -0.9719 -0.9557 -0.9557 -0.9095 -0.9095 -0.7829 -0.7829 -0.7180 -0.7180 -0.6782 -0.6782 -0.6271 -0.6271 -0.6033 -0.6033 -0.5504 -0.5504 -0.5178 -0.5178 -0.4649 -0.4649 -0.1442 -0.1442 -0.1011 -0.1011 -0.0401 -0.0401 -0.0158 -0.0158 0.0186 0.0186 0.0283 0.0283 0.4742 0.4742 0.5073 0.5073 0.7880 0.7880 0.8134 0.8134 1.0246 1.0246 1.1269 1.1269 1.2142 1.2142 1.2759 1.2759 1.3370 1.3370 1.4476 1.4476 1.7925 1.7925 1.8782 1.8782 1.9389 1.9389 2.0436 2.0436 2.1148 2.1148 2.1706 2.1706 2.2848 2.2848 2.3243 2.3243 2.5578 2.5578 2.5877 2.5877 2.6674 2.6674 2.7339 2.7339 5.6390 5.6390 5.6715 5.6715 5.7099 5.7099 5.7137 5.7137 5.7438 5.7438 5.8312 5.8312 6.0902 6.0902 6.1831 6.1831 6.5696 6.5696 6.6260 6.6260 7.5447 7.5447 7.5841 7.5841 7.6722 7.6722 7.7376 7.7376 7.7977 7.7977 7.9480 7.9480 8.1617 8.1617 8.2008 8.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3459 0.1320 ( 31718 PWs) bands (ev): -68.6752 -68.6752 -68.6744 -68.6744 -68.6288 -68.6288 -68.6279 -68.6279 -40.8392 -40.8392 -40.8391 -40.8391 -40.7910 -40.7910 -40.7908 -40.7908 -39.9043 -39.9043 -39.9041 -39.9041 -39.8581 -39.8581 -39.8578 -39.8578 -39.8345 -39.8345 -39.8345 -39.8345 -39.7780 -39.7780 -39.7778 -39.7778 -20.8773 -20.8773 -20.8650 -20.8650 -20.8626 -20.8626 -20.8586 -20.8586 -14.2884 -14.2884 -14.2672 -14.2672 -13.5361 -13.5361 -13.5216 -13.5216 -13.4690 -13.4690 -13.3830 -13.3830 -13.1661 -13.1661 -13.1226 -13.1226 -13.1063 -13.1063 -13.0846 -13.0846 -13.0719 -13.0719 -13.0673 -13.0673 -13.0459 -13.0459 -13.0316 -13.0316 -5.6489 -5.6489 -5.6243 -5.6243 -5.6102 -5.6102 -5.5672 -5.5672 -4.8343 -4.8343 -4.8093 -4.8093 -4.7990 -4.7990 -4.7682 -4.7682 -4.7572 -4.7572 -4.7402 -4.7402 -4.7179 -4.7179 -4.6603 -4.6603 -1.7662 -1.7662 -1.7552 -1.7552 -0.9788 -0.9788 -0.9611 -0.9611 -0.9439 -0.9439 -0.8856 -0.8856 -0.7891 -0.7891 -0.7117 -0.7117 -0.7002 -0.7002 -0.6408 -0.6408 -0.6295 -0.6295 -0.5426 -0.5426 -0.5380 -0.5380 -0.4214 -0.4214 -0.1369 -0.1369 -0.0813 -0.0813 -0.0524 -0.0524 -0.0071 -0.0071 0.0200 0.0200 0.0564 0.0564 0.3675 0.3675 0.4428 0.4428 0.8307 0.8307 0.9048 0.9048 1.0256 1.0256 1.1439 1.1439 1.1977 1.1977 1.2366 1.2366 1.3341 1.3341 1.4180 1.4180 1.8001 1.8001 1.8331 1.8331 1.9286 1.9286 1.9821 1.9821 2.1975 2.1975 2.2545 2.2545 2.3117 2.3117 2.3225 2.3225 2.5375 2.5375 2.5622 2.5622 2.6517 2.6517 2.6866 2.6866 5.5718 5.5718 5.6418 5.6418 5.6597 5.6597 5.7204 5.7204 5.7808 5.7808 5.8272 5.8272 6.1596 6.1596 6.2163 6.2163 6.6511 6.6511 6.6860 6.6860 7.5083 7.5083 7.5894 7.5894 7.7165 7.7165 7.7834 7.7834 7.9042 7.9042 8.0375 8.0375 8.0844 8.0844 8.1354 8.1354 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3459-0.2066 ( 31744 PWs) bands (ev): -68.6753 -68.6753 -68.6749 -68.6749 -68.6289 -68.6289 -68.6285 -68.6285 -40.8393 -40.8393 -40.8392 -40.8392 -40.7910 -40.7910 -40.7909 -40.7909 -39.9043 -39.9043 -39.9042 -39.9042 -39.8581 -39.8581 -39.8579 -39.8579 -39.8346 -39.8346 -39.8345 -39.8345 -39.7780 -39.7780 -39.7779 -39.7779 -20.8760 -20.8760 -20.8639 -20.8639 -20.8630 -20.8630 -20.8605 -20.8605 -14.2962 -14.2962 -14.2642 -14.2642 -13.5408 -13.5408 -13.4967 -13.4967 -13.4822 -13.4822 -13.3886 -13.3886 -13.1580 -13.1580 -13.1251 -13.1251 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1.8175 1.8175 1.8244 1.8244 1.9164 1.9164 1.9796 1.9796 2.2090 2.2090 2.2271 2.2271 2.2927 2.2927 2.3383 2.3383 2.5378 2.5378 2.5524 2.5524 2.6728 2.6728 2.7092 2.7092 5.5863 5.5863 5.6273 5.6273 5.6648 5.6648 5.6951 5.6951 5.7840 5.7840 5.8384 5.8384 6.1704 6.1704 6.2077 6.2077 6.6389 6.6389 6.6938 6.6938 7.5071 7.5071 7.5692 7.5692 7.7193 7.7193 7.7883 7.7883 7.9539 7.9539 8.0107 8.0107 8.0816 8.0816 8.1533 8.1533 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 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-0.1605 -0.1605 -0.0943 -0.0943 -0.0313 -0.0313 -0.0111 -0.0111 0.0377 0.0377 0.0495 0.0495 0.4189 0.4189 0.4439 0.4439 0.8909 0.8909 0.9641 0.9641 1.0300 1.0300 1.1192 1.1192 1.1585 1.1585 1.2144 1.2144 1.2446 1.2446 1.4048 1.4048 1.7679 1.7679 1.8406 1.8406 1.9445 1.9445 2.0017 2.0017 2.2045 2.2045 2.2162 2.2162 2.2671 2.2671 2.3350 2.3350 2.5401 2.5401 2.6091 2.6091 2.6579 2.6579 2.7248 2.7248 5.5964 5.5964 5.6280 5.6280 5.6540 5.6540 5.6913 5.6913 5.8026 5.8026 5.8532 5.8532 6.1301 6.1301 6.2375 6.2375 6.6585 6.6585 6.7066 6.7066 7.5168 7.5168 7.5396 7.5396 7.7089 7.7089 7.8000 7.8000 7.8846 7.8846 7.9523 7.9523 8.0805 8.0805 8.1411 8.1411 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 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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 0.0000 0.0000 k = 0.3333 0.1141-0.2901 ( 31786 PWs) bands (ev): -68.6760 -68.6760 -68.6751 -68.6751 -68.6294 -68.6294 -68.6290 -68.6290 -40.8393 -40.8393 -40.8392 -40.8392 -40.7911 -40.7911 -40.7909 -40.7909 -39.9044 -39.9044 -39.9043 -39.9043 -39.8582 -39.8582 -39.8580 -39.8580 -39.8347 -39.8347 -39.8345 -39.8345 -39.7781 -39.7781 -39.7780 -39.7780 -20.8739 -20.8739 -20.8652 -20.8652 -20.8637 -20.8637 -20.8606 -20.8606 -14.2886 -14.2886 -14.2718 -14.2718 -13.5329 -13.5329 -13.5087 -13.5087 -13.4817 -13.4817 -13.3942 -13.3942 -13.1597 -13.1597 -13.1201 -13.1201 -13.1095 -13.1095 -13.0952 -13.0952 -13.0781 -13.0781 -13.0674 -13.0674 -13.0395 -13.0395 -13.0135 -13.0135 -5.6376 -5.6376 -5.6196 -5.6196 -5.6107 -5.6107 -5.5820 -5.5820 -4.8224 -4.8224 -4.8006 -4.8006 -4.7873 -4.7873 -4.7790 -4.7790 -4.7522 -4.7522 -4.7396 -4.7396 -4.7174 -4.7174 -4.6869 -4.6869 -1.7770 -1.7770 -1.7559 -1.7559 -1.0332 -1.0332 -0.9781 -0.9781 -0.9430 -0.9430 -0.8556 -0.8556 -0.7370 -0.7370 -0.7235 -0.7235 -0.6866 -0.6866 -0.6132 -0.6132 -0.6055 -0.6055 -0.5804 -0.5804 -0.5474 -0.5474 -0.4296 -0.4296 -0.1647 -0.1647 -0.1094 -0.1094 -0.0602 -0.0602 -0.0079 -0.0079 0.0368 0.0368 0.0763 0.0763 0.3579 0.3579 0.4858 0.4858 0.8789 0.8789 0.9199 0.9199 1.0676 1.0676 1.1047 1.1047 1.1586 1.1586 1.1991 1.1991 1.3071 1.3071 1.3840 1.3840 1.7469 1.7469 1.8552 1.8552 1.9641 1.9641 1.9872 1.9872 2.1607 2.1607 2.2488 2.2488 2.2621 2.2621 2.3403 2.3403 2.5528 2.5528 2.5968 2.5968 2.6792 2.6792 2.7269 2.7269 5.5853 5.5853 5.6410 5.6410 5.6501 5.6501 5.6923 5.6923 5.7922 5.7922 5.8496 5.8496 6.1297 6.1297 6.2406 6.2406 6.6684 6.6684 6.6984 6.6984 7.5135 7.5135 7.5551 7.5551 7.7285 7.7285 7.7889 7.7889 7.8785 7.8785 8.0065 8.0065 8.0781 8.0781 8.0988 8.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4599 0.1806 ( 31780 PWs) bands (ev): -68.6757 -68.6757 -68.6753 -68.6753 -68.6295 -68.6295 -68.6287 -68.6287 -40.8393 -40.8393 -40.8393 -40.8393 -40.7912 -40.7912 -40.7909 -40.7909 -39.9044 -39.9044 -39.9043 -39.9043 -39.8583 -39.8583 -39.8579 -39.8579 -39.8346 -39.8346 -39.8346 -39.8346 -39.7781 -39.7781 -39.7780 -39.7780 -20.8752 -20.8752 -20.8668 -20.8668 -20.8639 -20.8639 -20.8572 -20.8572 -14.2836 -14.2836 -14.2736 -14.2736 -13.5587 -13.5587 -13.5126 -13.5126 -13.4795 -13.4795 -13.3842 -13.3842 -13.1475 -13.1475 -13.1341 -13.1341 -13.0953 -13.0953 -13.0848 -13.0848 -13.0738 -13.0738 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6.6945 7.5127 7.5127 7.5567 7.5567 7.7037 7.7037 7.8188 7.8188 7.8909 7.8909 8.0514 8.0514 8.0878 8.0878 8.1247 8.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4599 0.5193 ( 31760 PWs) bands (ev): -68.6755 -68.6755 -68.6751 -68.6751 -68.6294 -68.6294 -68.6283 -68.6283 -40.8393 -40.8393 -40.8392 -40.8392 -40.7911 -40.7911 -40.7908 -40.7908 -39.9043 -39.9043 -39.9043 -39.9043 -39.8582 -39.8582 -39.8579 -39.8579 -39.8346 -39.8346 -39.8345 -39.8345 -39.7781 -39.7781 -39.7779 -39.7779 -20.8734 -20.8734 -20.8643 -20.8643 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2.1647 2.2420 2.2420 2.2857 2.2857 2.3436 2.3436 2.5219 2.5219 2.5513 2.5513 2.6994 2.6994 2.7192 2.7192 5.5789 5.5789 5.6191 5.6191 5.6827 5.6827 5.7514 5.7514 5.7982 5.7982 5.8564 5.8564 6.1647 6.1647 6.2495 6.2495 6.6619 6.6619 6.7140 6.7140 7.5199 7.5199 7.5417 7.5417 7.7102 7.7102 7.8092 7.8092 7.8950 7.8950 8.0268 8.0268 8.0644 8.0644 8.0918 8.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4599-0.1580 ( 31747 PWs) bands (ev): -68.6754 -68.6754 -68.6749 -68.6749 -68.6289 -68.6289 -68.6286 -68.6286 -40.8392 -40.8392 -40.8392 -40.8392 -40.7910 -40.7910 -40.7909 -40.7909 -39.9043 -39.9043 -39.9042 -39.9042 -39.8582 -39.8582 -39.8579 -39.8579 -39.8346 -39.8346 -39.8345 -39.8345 -39.7780 -39.7780 -39.7779 -39.7779 -20.8716 -20.8716 -20.8698 -20.8698 -20.8635 -20.8635 -20.8580 -20.8580 -14.2934 -14.2934 -14.2690 -14.2690 -13.5609 -13.5609 -13.4964 -13.4964 -13.4838 -13.4838 -13.3889 -13.3889 -13.1571 -13.1571 -13.1279 -13.1279 -13.1098 -13.1098 -13.0981 -13.0981 -13.0673 -13.0673 -13.0573 -13.0573 -13.0380 -13.0380 -13.0128 -13.0128 -5.6487 -5.6487 -5.6185 -5.6185 -5.5961 -5.5961 -5.5810 -5.5810 -4.8243 -4.8243 -4.8043 -4.8043 -4.7971 -4.7971 -4.7734 -4.7734 -4.7450 -4.7450 -4.7344 -4.7344 -4.7107 -4.7107 -4.6831 -4.6831 -1.7768 -1.7768 -1.7578 -1.7578 -1.0683 -1.0683 -1.0604 -1.0604 -0.8642 -0.8642 -0.8286 -0.8286 -0.7461 -0.7461 -0.7188 -0.7188 -0.6882 -0.6882 -0.6398 -0.6398 -0.6258 -0.6258 -0.5696 -0.5696 -0.5144 -0.5144 -0.4295 -0.4295 -0.2016 -0.2016 -0.1140 -0.1140 -0.0273 -0.0273 0.0071 0.0071 0.0318 0.0318 0.0936 0.0936 0.3803 0.3803 0.4375 0.4375 0.9454 0.9454 1.0032 1.0032 1.0303 1.0303 1.0892 1.0892 1.1357 1.1357 1.2195 1.2195 1.2908 1.2908 1.3131 1.3131 1.7635 1.7635 1.8151 1.8151 1.9488 1.9488 2.0345 2.0345 2.1752 2.1752 2.2045 2.2045 2.2804 2.2804 2.3492 2.3492 2.5118 2.5118 2.5257 2.5257 2.6871 2.6871 2.7362 2.7362 5.5755 5.5755 5.6127 5.6127 5.6847 5.6847 5.7561 5.7561 5.8252 5.8252 5.8486 5.8486 6.1794 6.1794 6.2271 6.2271 6.6516 6.6516 6.7224 6.7224 7.5026 7.5026 7.5605 7.5605 7.7491 7.7491 7.7752 7.7752 7.8839 7.8839 8.0222 8.0222 8.0766 8.0766 8.1116 8.1116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2318-0.0835 ( 31757 PWs) bands (ev): -68.6756 -68.6756 -68.6749 -68.6749 -68.6292 -68.6292 -68.6284 -68.6284 -40.8393 -40.8393 -40.8392 -40.8392 -40.7911 -40.7911 -40.7908 -40.7908 -39.9043 -39.9043 -39.9043 -39.9043 -39.8582 -39.8582 -39.8578 -39.8578 -39.8346 -39.8346 -39.8345 -39.8345 -39.7781 -39.7781 -39.7780 -39.7780 -20.8787 -20.8787 -20.8654 -20.8654 -20.8621 -20.8621 -20.8569 -20.8569 -14.2879 -14.2879 -14.2696 -14.2696 -13.5500 -13.5500 -13.5116 -13.5116 -13.4873 -13.4873 -13.3846 -13.3846 -13.1593 -13.1593 -13.1251 -13.1251 -13.0996 -13.0996 -13.0838 -13.0838 -13.0729 -13.0729 -13.0634 -13.0634 -13.0420 -13.0420 -13.0244 -13.0244 -5.6530 -5.6530 -5.6260 -5.6260 -5.6075 -5.6075 -5.5604 -5.5604 -4.8408 -4.8408 -4.8128 -4.8128 -4.8023 -4.8023 -4.7718 -4.7718 -4.7561 -4.7561 -4.7242 -4.7242 -4.7060 -4.7060 -4.6557 -4.6557 -1.7676 -1.7676 -1.7478 -1.7478 -1.0219 -1.0219 -0.9727 -0.9727 -0.8934 -0.8934 -0.8549 -0.8549 -0.7946 -0.7946 -0.7254 -0.7254 -0.7025 -0.7025 -0.6815 -0.6815 -0.6546 -0.6546 -0.6271 -0.6271 -0.5177 -0.5177 -0.3939 -0.3939 -0.1692 -0.1692 -0.1271 -0.1271 -0.0378 -0.0378 0.0405 0.0405 0.0487 0.0487 0.0675 0.0675 0.4085 0.4085 0.4875 0.4875 0.9348 0.9348 0.9654 0.9654 1.0534 1.0534 1.0928 1.0928 1.1678 1.1678 1.2241 1.2241 1.2510 1.2510 1.3454 1.3454 1.7515 1.7515 1.9170 1.9170 1.9694 1.9694 1.9753 1.9753 2.0660 2.0660 2.2096 2.2096 2.2958 2.2958 2.3329 2.3329 2.5063 2.5063 2.5818 2.5818 2.6519 2.6519 2.7071 2.7071 5.6427 5.6427 5.6977 5.6977 5.7025 5.7025 5.7363 5.7363 5.7795 5.7795 5.8202 5.8202 6.1513 6.1513 6.2280 6.2280 6.5671 6.5671 6.6333 6.6333 7.5395 7.5395 7.5596 7.5596 7.8272 7.8272 7.8757 7.8757 7.8974 7.8974 7.9658 7.9658 8.0770 8.0770 8.1245 8.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2318 0.2552 ( 31774 PWs) bands (ev): -68.6757 -68.6757 -68.6753 -68.6753 -68.6292 -68.6292 -68.6289 -68.6289 -40.8393 -40.8393 -40.8392 -40.8392 -40.7910 -40.7910 -40.7910 -40.7910 -39.9043 -39.9043 -39.9043 -39.9043 -39.8581 -39.8581 -39.8580 -39.8580 -39.8346 -39.8346 -39.8346 -39.8346 -39.7781 -39.7781 -39.7780 -39.7780 -20.8769 -20.8769 -20.8663 -20.8663 -20.8622 -20.8622 -20.8575 -20.8575 -14.2943 -14.2943 -14.2688 -14.2688 -13.5521 -13.5521 -13.4959 -13.4959 -13.4886 -13.4886 -13.3946 -13.3946 -13.1474 -13.1474 -13.1394 -13.1394 -13.1035 -13.1035 -13.0947 -13.0947 -13.0792 -13.0792 -13.0528 -13.0528 -13.0324 -13.0324 -13.0172 -13.0172 -5.6524 -5.6524 -5.6238 -5.6238 -5.6077 -5.6077 -5.5610 -5.5610 -4.8376 -4.8376 -4.8188 -4.8188 -4.7944 -4.7944 -4.7761 -4.7761 -4.7495 -4.7495 -4.7236 -4.7236 -4.6988 -4.6988 -4.6672 -4.6672 -1.7682 -1.7682 -1.7604 -1.7604 -1.0642 -1.0642 -1.0365 -1.0365 -0.8832 -0.8832 -0.8489 -0.8489 -0.7926 -0.7926 -0.7104 -0.7104 -0.6870 -0.6870 -0.6754 -0.6754 -0.6149 -0.6149 -0.5610 -0.5610 -0.5292 -0.5292 -0.4446 -0.4446 -0.2015 -0.2015 -0.1063 -0.1063 -0.0164 -0.0164 0.0314 0.0314 0.0365 0.0365 0.0763 0.0763 0.4021 0.4021 0.5134 0.5134 0.9524 0.9524 0.9884 0.9884 1.0748 1.0748 1.1309 1.1309 1.1773 1.1773 1.1847 1.1847 1.1958 1.1958 1.3029 1.3029 1.7216 1.7216 1.9575 1.9575 1.9788 1.9788 2.0493 2.0493 2.0862 2.0862 2.1373 2.1373 2.2282 2.2282 2.3492 2.3492 2.5134 2.5134 2.5286 2.5286 2.6885 2.6885 2.7310 2.7310 5.6290 5.6290 5.6492 5.6492 5.7328 5.7328 5.7670 5.7670 5.8067 5.8067 5.8437 5.8437 6.1618 6.1618 6.2059 6.2059 6.5728 6.5728 6.6464 6.6464 7.5332 7.5332 7.5550 7.5550 7.7800 7.7800 7.8543 7.8543 7.8875 7.8875 8.0170 8.0170 8.0535 8.0535 8.0910 8.0910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2318-0.4221 ( 31796 PWs) bands (ev): -68.6763 -68.6763 -68.6751 -68.6751 -68.6297 -68.6297 -68.6289 -68.6289 -40.8394 -40.8394 -40.8392 -40.8392 -40.7911 -40.7911 -40.7909 -40.7909 -39.9044 -39.9044 -39.9043 -39.9043 -39.8583 -39.8583 -39.8580 -39.8580 -39.8347 -39.8347 -39.8346 -39.8346 -39.7781 -39.7781 -39.7780 -39.7780 -20.8743 -20.8743 -20.8690 -20.8690 -20.8623 -20.8623 -20.8573 -20.8573 -14.2854 -14.2854 -14.2778 -14.2778 -13.5539 -13.5539 -13.4933 -13.4933 -13.4791 -13.4791 -13.4104 -13.4104 -13.1575 -13.1575 -13.1220 -13.1220 -13.0954 -13.0954 -13.0906 -13.0906 -13.0789 -13.0789 -13.0613 -13.0613 -13.0378 -13.0378 -13.0174 -13.0174 -5.6537 -5.6537 -5.6205 -5.6205 -5.5949 -5.5949 -5.5757 -5.5757 -4.8367 -4.8367 -4.8157 -4.8157 -4.7913 -4.7913 -4.7667 -4.7667 -4.7493 -4.7493 -4.7252 -4.7252 -4.7046 -4.7046 -4.6780 -4.6780 -1.7744 -1.7744 -1.7542 -1.7542 -1.0993 -1.0993 -0.9908 -0.9908 -0.8915 -0.8915 -0.8570 -0.8570 -0.7480 -0.7480 -0.7094 -0.7094 -0.6998 -0.6998 -0.6733 -0.6733 -0.6458 -0.6458 -0.5758 -0.5758 -0.5133 -0.5133 -0.4471 -0.4471 -0.1826 -0.1826 -0.0908 -0.0908 -0.0336 -0.0336 0.0124 0.0124 0.0476 0.0476 0.0889 0.0889 0.4032 0.4032 0.5139 0.5139 0.9004 0.9004 0.9556 0.9556 0.9703 0.9703 1.0853 1.0853 1.2057 1.2057 1.2392 1.2392 1.2519 1.2519 1.3916 1.3916 1.7322 1.7322 1.8873 1.8873 1.9566 1.9566 2.0607 2.0607 2.0804 2.0804 2.1667 2.1667 2.2498 2.2498 2.3508 2.3508 2.5304 2.5304 2.5704 2.5704 2.6592 2.6592 2.7253 2.7253 5.6242 5.6242 5.6525 5.6525 5.7304 5.7304 5.7599 5.7599 5.7921 5.7921 5.8651 5.8651 6.1448 6.1448 6.2165 6.2165 6.5677 6.5677 6.6605 6.6605 7.5339 7.5339 7.5524 7.5524 7.8033 7.8033 7.8281 7.8281 7.8822 7.8822 7.9510 7.9510 8.0367 8.0367 8.1277 8.1278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.4198 ev ! total energy = -1376.82433453 Ry Harris-Foulkes estimate = -1376.82433454 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -982.58413204 Ry hartree contribution = 549.94125440 Ry xc contribution = -259.75218245 Ry ewald contribution = -684.42927443 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file Rb2Cr2O7.save init_run : 20.09s CPU 14.40s WALL ( 1 calls) electrons : 1141.50s CPU 850.85s WALL ( 1 calls) Called by init_run: wfcinit : 17.83s CPU 12.75s WALL ( 1 calls) potinit : 0.40s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 888.82s CPU 718.19s WALL ( 22 calls) sum_band : 236.77s CPU 123.44s WALL ( 22 calls) v_of_rho : 0.70s CPU 0.36s WALL ( 23 calls) v_h : 0.05s CPU 0.03s WALL ( 23 calls) v_xc : 0.66s CPU 0.33s WALL ( 23 calls) newd : 14.07s CPU 8.29s WALL ( 23 calls) mix_rho : 0.98s CPU 0.51s WALL ( 22 calls) Called by c_bands: init_us_2 : 5.59s CPU 2.94s WALL ( 630 calls) cegterg : 828.08s CPU 686.37s WALL ( 308 calls) Called by sum_band: sum_band:bec : 7.65s CPU 3.90s WALL ( 308 calls) addusdens : 7.16s CPU 5.03s WALL ( 22 calls) Called by *egterg: h_psi : 529.38s CPU 394.38s WALL ( 1395 calls) s_psi : 43.16s CPU 43.06s WALL ( 1395 calls) g_psi : 1.57s CPU 1.62s WALL ( 1073 calls) cdiaghg : 104.78s CPU 106.36s WALL ( 1381 calls) cegterg:over : 46.00s CPU 45.99s WALL ( 1073 calls) cegterg:upda : 49.93s CPU 50.60s WALL ( 1073 calls) cegterg:last : 19.72s CPU 19.66s WALL ( 322 calls) cdiaghg:chol : 6.92s CPU 7.10s WALL ( 1381 calls) cdiaghg:inve : 5.40s CPU 5.42s WALL ( 1381 calls) cdiaghg:para : 9.94s CPU 10.17s WALL ( 2762 calls) Called by h_psi: h_psi:vloc : 431.62s CPU 297.65s WALL ( 1395 calls) h_psi:vnl : 93.05s CPU 93.01s WALL ( 1395 calls) add_vuspsi : 45.29s CPU 45.26s WALL ( 1395 calls) General routines calbec : 103.73s CPU 76.22s WALL ( 1703 calls) fft : 2.07s CPU 1.09s WALL ( 697 calls) ffts : 0.60s CPU 0.30s WALL ( 180 calls) fftw : 556.08s CPU 354.55s WALL ( 780408 calls) interpolate : 0.98s CPU 0.51s WALL ( 180 calls) Parallel routines fft_scatter : 144.28s CPU 112.84s WALL ( 781285 calls) PWSCF : 19m35.44s CPU 14m48.32s WALL This run was terminated on: 19:41:37 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=