Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:26:50 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 123 121 32 6620 6488 904 Max 124 122 33 6626 6506 909 Sum 4429 4377 1169 238455 233927 32627 bravais-lattice index = 14 lattice parameter (alat) = 14.1500 a.u. unit-cell volume = 2420.5611 (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)= 14.150035 celldm(2)= 1.000000 celldm(3)= 0.997239 celldm(4)= 0.029205 celldm(5)= 0.029205 celldm(6)= 0.514961 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.514961 0.857214 0.000000 ) a(3) = ( 0.029125 0.016480 0.996677 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.600738 -0.019289 ) b(2) = ( 0.000000 1.166570 -0.019289 ) b(3) = ( 0.000000 0.000000 1.003334 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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) K 9.00 39.09830 K( 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 0.3344447), wk = 0.0740741 k( 3) = ( 0.0000000 0.3888568 -0.0064296), wk = 0.0740741 k( 4) = ( 0.0000000 0.3888568 0.3280151), wk = 0.0740741 k( 5) = ( 0.0000000 0.3888568 -0.3408743), wk = 0.0740741 k( 6) = ( 0.3333333 -0.2002460 -0.0064296), wk = 0.0740741 k( 7) = ( 0.3333333 -0.2002460 0.3280151), wk = 0.0740741 k( 8) = ( 0.3333333 -0.2002460 -0.3408743), wk = 0.0740741 k( 9) = ( 0.3333333 0.1886107 -0.0128592), wk = 0.0740741 k( 10) = ( 0.3333333 0.1886107 0.3215855), wk = 0.0740741 k( 11) = ( 0.3333333 0.1886107 -0.3473038), wk = 0.0740741 k( 12) = ( 0.3333333 -0.5891028 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.5891028 0.3344447), wk = 0.0740741 k( 14) = ( 0.3333333 -0.5891028 -0.3344447), 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: 238455 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 233927 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.34 Mb ( 1650, 212) NL pseudopotentials 5.89 Mb ( 825, 468) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6624) G-vector shells 0.05 Mb ( 6484) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 21.35 Mb ( 1650, 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 175.91899, renormalised to 176.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 15.7 secs per-process dynamical memory: 4.3 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 50.0 secs total energy = -1357.49656168 Ry Harris-Foulkes estimate = -1380.38060127 Ry estimated scf accuracy < 27.37781621 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 112.4 secs total energy = -1351.02201424 Ry Harris-Foulkes estimate = -1424.97515073 Ry estimated scf accuracy < 251.61118425 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 162.9 secs total energy = -1373.90405517 Ry Harris-Foulkes estimate = -1376.79362268 Ry estimated scf accuracy < 10.35262687 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-03, avg # of iterations = 2.0 total cpu time spent up to now is 192.0 secs total energy = -1374.58637697 Ry Harris-Foulkes estimate = -1374.85131963 Ry estimated scf accuracy < 1.58150430 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-04, avg # of iterations = 5.1 total cpu time spent up to now is 235.9 secs total energy = -1375.19405967 Ry Harris-Foulkes estimate = -1375.26432032 Ry estimated scf accuracy < 0.39085681 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 1.2 total cpu time spent up to now is 264.1 secs total energy = -1375.16240779 Ry Harris-Foulkes estimate = -1375.21293504 Ry estimated scf accuracy < 0.19228422 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 4.1 total cpu time spent up to now is 299.1 secs total energy = -1375.18539476 Ry Harris-Foulkes estimate = -1375.20391362 Ry estimated scf accuracy < 0.13716361 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-05, avg # of iterations = 3.5 total cpu time spent up to now is 332.9 secs total energy = -1375.18238146 Ry Harris-Foulkes estimate = -1375.21324548 Ry estimated scf accuracy < 0.22663424 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-05, avg # of iterations = 1.0 total cpu time spent up to now is 360.8 secs total energy = -1375.16765094 Ry Harris-Foulkes estimate = -1375.19250161 Ry estimated scf accuracy < 0.10498301 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-05, avg # of iterations = 3.0 total cpu time spent up to now is 392.1 secs total energy = -1375.17616740 Ry Harris-Foulkes estimate = -1375.17960519 Ry estimated scf accuracy < 0.01184238 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-06, avg # of iterations = 5.0 total cpu time spent up to now is 431.4 secs total energy = -1375.17889856 Ry Harris-Foulkes estimate = -1375.17919672 Ry estimated scf accuracy < 0.00126330 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-07, avg # of iterations = 3.3 total cpu time spent up to now is 466.1 secs total energy = -1375.17900016 Ry Harris-Foulkes estimate = -1375.17911938 Ry estimated scf accuracy < 0.00075675 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-07, avg # of iterations = 1.6 total cpu time spent up to now is 495.0 secs total energy = -1375.17890754 Ry Harris-Foulkes estimate = -1375.17907888 Ry estimated scf accuracy < 0.00050239 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-07, avg # of iterations = 3.0 total cpu time spent up to now is 528.3 secs total energy = -1375.17899552 Ry Harris-Foulkes estimate = -1375.17901894 Ry estimated scf accuracy < 0.00008679 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 2.9 total cpu time spent up to now is 559.6 secs total energy = -1375.17900932 Ry Harris-Foulkes estimate = -1375.17901140 Ry estimated scf accuracy < 0.00000481 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 5.4 total cpu time spent up to now is 612.4 secs total energy = -1375.17901164 Ry Harris-Foulkes estimate = -1375.17901420 Ry estimated scf accuracy < 0.00000988 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 640.5 secs total energy = -1375.17901252 Ry Harris-Foulkes estimate = -1375.17901267 Ry estimated scf accuracy < 0.00000060 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 4.2 total cpu time spent up to now is 685.6 secs total energy = -1375.17901287 Ry Harris-Foulkes estimate = -1375.17901297 Ry estimated scf accuracy < 0.00000048 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 714.6 secs total energy = -1375.17901286 Ry Harris-Foulkes estimate = -1375.17901292 Ry estimated scf accuracy < 0.00000022 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.1 total cpu time spent up to now is 746.8 secs total energy = -1375.17901289 Ry Harris-Foulkes estimate = -1375.17901289 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-12, avg # of iterations = 4.7 total cpu time spent up to now is 792.4 secs total energy = -1375.17901290 Ry Harris-Foulkes estimate = -1375.17901290 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-12, avg # of iterations = 1.0 total cpu time spent up to now is 820.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29215 PWs) bands (ev): -68.6981 -68.6981 -68.6968 -68.6968 -68.6941 -68.6941 -68.6930 -68.6930 -40.8634 -40.8634 -40.8633 -40.8633 -40.8506 -40.8506 -40.8505 -40.8505 -39.9300 -39.9300 -39.9299 -39.9299 -39.9240 -39.9240 -39.9239 -39.9239 -39.8580 -39.8580 -39.8580 -39.8580 -39.8222 -39.8222 -39.8219 -39.8219 -24.2242 -24.2242 -24.2106 -24.2106 -24.2035 -24.2035 -24.2016 -24.2016 -14.2569 -14.2569 -14.1635 -14.1635 -13.5365 -13.5365 -13.5144 -13.5144 -13.5130 -13.5130 -13.4771 -13.4771 -13.2641 -13.2641 -13.2070 -13.2070 -13.1688 -13.1688 -13.1616 -13.1616 -13.1244 -13.1244 -13.1175 -13.1175 -13.1169 -13.1169 -13.0492 -13.0492 -7.9371 -7.9371 -7.9003 -7.9003 -7.8912 -7.8912 -7.8442 -7.8442 -7.6925 -7.6925 -7.6523 -7.6523 -7.6404 -7.6404 -7.6242 -7.6242 -7.6209 -7.6209 -7.6161 -7.6161 -7.5885 -7.5885 -7.5520 -7.5520 -1.6490 -1.6490 -1.6035 -1.6035 -1.1124 -1.1124 -1.0360 -1.0360 -1.0112 -1.0112 -0.9408 -0.9408 -0.8364 -0.8364 -0.8258 -0.8258 -0.8055 -0.8055 -0.6558 -0.6558 -0.6508 -0.6508 -0.6347 -0.6347 -0.5873 -0.5873 -0.5161 -0.5161 -0.3133 -0.3133 -0.2957 -0.2957 -0.1429 -0.1429 -0.1167 -0.1167 0.0816 0.0816 0.1106 0.1106 0.3700 0.3700 0.6024 0.6024 0.6810 0.6810 0.6864 0.6864 0.9669 0.9669 1.0469 1.0469 1.0828 1.0828 1.1565 1.1565 1.3426 1.3426 1.5545 1.5545 1.9090 1.9090 1.9664 1.9664 1.9669 1.9669 2.0232 2.0232 2.0772 2.0772 2.1872 2.1872 2.2129 2.2129 2.2424 2.2424 2.5250 2.5250 2.5316 2.5316 2.5331 2.5331 2.6220 2.6220 5.5072 5.5072 5.5791 5.5791 5.6249 5.6249 5.6657 5.6657 5.6766 5.6766 5.7595 5.7595 6.0153 6.0153 6.2083 6.2083 6.7194 6.7194 6.8210 6.8210 7.3853 7.3853 7.4188 7.4188 7.5964 7.5964 7.6840 7.6840 7.7939 7.7939 7.9733 7.9733 8.1174 8.1174 8.1396 8.1396 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 0.3344 ( 29238 PWs) bands (ev): -68.6975 -68.6975 -68.6975 -68.6975 -68.6945 -68.6945 -68.6939 -68.6939 -40.8635 -40.8635 -40.8634 -40.8634 -40.8506 -40.8506 -40.8505 -40.8505 -39.9300 -39.9300 -39.9300 -39.9300 -39.9240 -39.9240 -39.9240 -39.9240 -39.8582 -39.8582 -39.8581 -39.8581 -39.8222 -39.8222 -39.8220 -39.8220 -24.2214 -24.2214 -24.2149 -24.2149 -24.2021 -24.2021 -24.2015 -24.2015 -14.2361 -14.2361 -14.1896 -14.1896 -13.5383 -13.5383 -13.5303 -13.5303 -13.5105 -13.5105 -13.4922 -13.4922 -13.2370 -13.2370 -13.2129 -13.2129 -13.1618 -13.1618 -13.1563 -13.1563 -13.1220 -13.1220 -13.1198 -13.1198 -13.0986 -13.0986 -13.0623 -13.0623 -7.9307 -7.9307 -7.9153 -7.9153 -7.8741 -7.8741 -7.8537 -7.8537 -7.6859 -7.6859 -7.6687 -7.6687 -7.6343 -7.6343 -7.6244 -7.6244 -7.6166 -7.6166 -7.6067 -7.6067 -7.5874 -7.5874 -7.5640 -7.5640 -1.6376 -1.6376 -1.6145 -1.6145 -1.1010 -1.1010 -1.0554 -1.0554 -0.9881 -0.9881 -0.9567 -0.9567 -0.8009 -0.8009 -0.7811 -0.7811 -0.7680 -0.7680 -0.7022 -0.7022 -0.6768 -0.6768 -0.6467 -0.6467 -0.6382 -0.6382 -0.6081 -0.6081 -0.3342 -0.3342 -0.3223 -0.3223 -0.1376 -0.1376 -0.1323 -0.1323 0.0949 0.0949 0.1024 0.1024 0.4758 0.4758 0.6092 0.6092 0.7529 0.7529 0.8250 0.8250 0.9686 0.9686 1.0772 1.0772 1.0851 1.0851 1.2227 1.2227 1.2839 1.2839 1.3354 1.3354 1.8954 1.8954 1.9180 1.9180 1.9836 1.9836 2.0014 2.0014 2.0506 2.0506 2.1550 2.1550 2.2582 2.2582 2.2769 2.2769 2.5104 2.5104 2.5212 2.5212 2.5901 2.5901 2.6292 2.6292 5.5175 5.5175 5.5612 5.5612 5.6274 5.6274 5.6475 5.6475 5.7178 5.7178 5.7446 5.7446 6.1108 6.1108 6.1967 6.1967 6.7626 6.7626 6.8173 6.8173 7.3729 7.3729 7.3934 7.3934 7.6385 7.6385 7.6674 7.6674 7.8367 7.8367 7.9354 7.9354 8.0049 8.0049 8.0425 8.0425 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 0.3889-0.0064 ( 29239 PWs) bands (ev): -68.6978 -68.6978 -68.6975 -68.6975 -68.6945 -68.6945 -68.6936 -68.6936 -40.8635 -40.8635 -40.8634 -40.8634 -40.8507 -40.8507 -40.8504 -40.8504 -39.9301 -39.9301 -39.9299 -39.9299 -39.9240 -39.9240 -39.9239 -39.9239 -39.8581 -39.8581 -39.8581 -39.8581 -39.8222 -39.8222 -39.8220 -39.8220 -24.2214 -24.2214 -24.2144 -24.2144 -24.2027 -24.2027 -24.2012 -24.2012 -14.2505 -14.2505 -14.1665 -14.1665 -13.5847 -13.5847 -13.5332 -13.5332 -13.4968 -13.4968 -13.4839 -13.4839 -13.2439 -13.2439 -13.1976 -13.1976 -13.1763 -13.1763 -13.1531 -13.1531 -13.1300 -13.1300 -13.1092 -13.1092 -13.0844 -13.0844 -13.0582 -13.0582 -7.9318 -7.9318 -7.9140 -7.9140 -7.8754 -7.8754 -7.8522 -7.8522 -7.6875 -7.6875 -7.6682 -7.6682 -7.6351 -7.6351 -7.6316 -7.6316 -7.6117 -7.6117 -7.6023 -7.6023 -7.5850 -7.5850 -7.5625 -7.5625 -1.6338 -1.6338 -1.6129 -1.6129 -1.1352 -1.1352 -1.0479 -1.0479 -1.0104 -1.0104 -0.9574 -0.9574 -0.8291 -0.8291 -0.8016 -0.8016 -0.7794 -0.7794 -0.7405 -0.7405 -0.7056 -0.7056 -0.6103 -0.6103 -0.5649 -0.5649 -0.5531 -0.5531 -0.2820 -0.2820 -0.2146 -0.2146 -0.1105 -0.1105 -0.0506 -0.0506 0.0534 0.0534 0.0900 0.0900 0.3363 0.3363 0.5865 0.5865 0.7196 0.7196 0.8811 0.8811 0.9120 0.9120 1.0336 1.0336 1.0777 1.0777 1.1575 1.1575 1.2904 1.2904 1.5113 1.5113 1.8487 1.8487 1.8761 1.8761 1.9364 1.9364 1.9592 1.9592 2.0441 2.0441 2.1918 2.1918 2.2181 2.2181 2.2773 2.2773 2.4228 2.4228 2.5539 2.5539 2.6201 2.6201 2.6632 2.6632 5.5214 5.5214 5.5957 5.5957 5.6169 5.6169 5.6824 5.6824 5.7615 5.7615 5.7969 5.7969 6.0460 6.0460 6.1541 6.1541 6.7591 6.7591 6.8156 6.8156 7.3604 7.3604 7.3904 7.3904 7.6383 7.6383 7.7041 7.7041 7.8010 7.8010 7.8561 7.8561 8.1308 8.1308 8.1412 8.1412 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3889 0.3280 ( 29254 PWs) bands (ev): -68.6979 -68.6979 -68.6977 -68.6977 -68.6947 -68.6947 -68.6939 -68.6939 -40.8636 -40.8636 -40.8634 -40.8634 -40.8507 -40.8507 -40.8505 -40.8505 -39.9301 -39.9301 -39.9300 -39.9300 -39.9241 -39.9241 -39.9240 -39.9240 -39.8582 -39.8582 -39.8580 -39.8580 -39.8223 -39.8223 -39.8220 -39.8220 -24.2211 -24.2211 -24.2133 -24.2133 -24.2051 -24.2051 -24.2002 -24.2002 -14.2329 -14.2329 -14.1875 -14.1875 -13.5829 -13.5829 -13.5440 -13.5440 -13.5197 -13.5197 -13.4839 -13.4839 -13.2213 -13.2213 -13.2035 -13.2035 -13.1690 -13.1690 -13.1372 -13.1372 -13.1244 -13.1244 -13.1119 -13.1119 -13.0803 -13.0803 -13.0663 -13.0663 -7.9329 -7.9329 -7.9071 -7.9071 -7.8800 -7.8800 -7.8538 -7.8538 -7.6882 -7.6882 -7.6612 -7.6612 -7.6286 -7.6286 -7.6262 -7.6262 -7.6184 -7.6184 -7.6103 -7.6103 -7.5952 -7.5952 -7.5576 -7.5576 -1.6441 -1.6441 -1.6013 -1.6013 -1.1516 -1.1516 -1.1117 -1.1117 -0.9403 -0.9403 -0.9338 -0.9338 -0.8943 -0.8943 -0.8418 -0.8418 -0.8043 -0.8043 -0.7287 -0.7287 -0.6720 -0.6720 -0.6277 -0.6277 -0.5637 -0.5637 -0.5291 -0.5291 -0.3100 -0.3100 -0.1870 -0.1870 -0.0998 -0.0998 -0.0609 -0.0609 0.0573 0.0573 0.1110 0.1110 0.3628 0.3628 0.5776 0.5776 0.7254 0.7254 0.8572 0.8572 0.9800 0.9800 1.0767 1.0767 1.1037 1.1037 1.1417 1.1417 1.3274 1.3274 1.3665 1.3665 1.8628 1.8628 1.8833 1.8833 1.9371 1.9371 2.0156 2.0156 2.0223 2.0223 2.1114 2.1114 2.2515 2.2515 2.3040 2.3040 2.4310 2.4310 2.5377 2.5377 2.6083 2.6083 2.6505 2.6505 5.5520 5.5520 5.6222 5.6222 5.6340 5.6340 5.6857 5.6857 5.7408 5.7408 5.7740 5.7740 6.0860 6.0860 6.1625 6.1625 6.7706 6.7706 6.8141 6.8141 7.3556 7.3556 7.3637 7.3637 7.6735 7.6735 7.7301 7.7301 7.7631 7.7631 7.8262 7.8262 8.0783 8.0783 8.0926 8.0926 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 0.3889-0.3409 ( 29277 PWs) bands (ev): -68.6985 -68.6985 -68.6976 -68.6976 -68.6949 -68.6949 -68.6945 -68.6945 -40.8636 -40.8636 -40.8635 -40.8635 -40.8506 -40.8506 -40.8506 -40.8506 -39.9301 -39.9301 -39.9300 -39.9300 -39.9241 -39.9241 -39.9241 -39.9241 -39.8583 -39.8583 -39.8581 -39.8581 -39.8223 -39.8223 -39.8221 -39.8221 -24.2186 -24.2186 -24.2170 -24.2170 -24.2040 -24.2040 -24.2002 -24.2002 -14.2302 -14.2302 -14.1909 -14.1909 -13.5821 -13.5821 -13.5437 -13.5437 -13.5160 -13.5160 -13.4874 -13.4874 -13.2304 -13.2304 -13.1864 -13.1864 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5.7740 6.1185 6.1185 6.1502 6.1502 6.7898 6.7898 6.8094 6.8094 7.3457 7.3457 7.3764 7.3764 7.6316 7.6316 7.6876 7.6876 7.8403 7.8403 7.8482 7.8482 8.0407 8.0407 8.0579 8.0579 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 = 0.3333-0.2002-0.0064 ( 29239 PWs) bands (ev): -68.6978 -68.6978 -68.6974 -68.6974 -68.6946 -68.6946 -68.6936 -68.6936 -40.8635 -40.8635 -40.8634 -40.8634 -40.8507 -40.8507 -40.8504 -40.8504 -39.9301 -39.9301 -39.9299 -39.9299 -39.9240 -39.9240 -39.9239 -39.9239 -39.8581 -39.8581 -39.8581 -39.8581 -39.8222 -39.8222 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1.8487 1.8760 1.8760 1.9365 1.9365 1.9592 1.9592 2.0442 2.0442 2.1917 2.1917 2.2181 2.2181 2.2773 2.2773 2.4228 2.4228 2.5539 2.5539 2.6201 2.6201 2.6632 2.6632 5.5214 5.5214 5.5957 5.5957 5.6169 5.6169 5.6824 5.6824 5.7615 5.7615 5.7969 5.7969 6.0460 6.0460 6.1541 6.1541 6.7591 6.7591 6.8156 6.8156 7.3604 7.3604 7.3904 7.3904 7.6383 7.6383 7.7042 7.7042 7.8010 7.8010 7.8561 7.8561 8.1308 8.1308 8.1412 8.1412 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 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-0.3100 -0.3100 -0.1870 -0.1870 -0.0998 -0.0998 -0.0609 -0.0609 0.0573 0.0573 0.1110 0.1110 0.3629 0.3629 0.5776 0.5776 0.7254 0.7254 0.8572 0.8572 0.9800 0.9800 1.0767 1.0767 1.1037 1.1037 1.1417 1.1417 1.3274 1.3274 1.3665 1.3665 1.8627 1.8627 1.8833 1.8833 1.9370 1.9370 2.0156 2.0156 2.0223 2.0223 2.1114 2.1114 2.2515 2.2515 2.3040 2.3040 2.4310 2.4310 2.5377 2.5377 2.6082 2.6082 2.6505 2.6505 5.5520 5.5520 5.6223 5.6223 5.6341 5.6341 5.6857 5.6857 5.7408 5.7408 5.7740 5.7740 6.0861 6.0861 6.1624 6.1624 6.7706 6.7706 6.8141 6.8141 7.3556 7.3556 7.3636 7.3636 7.6735 7.6735 7.7300 7.7300 7.7632 7.7632 7.8261 7.8261 8.0783 8.0783 8.0925 8.0925 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 = 0.3333-0.2002-0.3409 ( 29277 PWs) bands (ev): -68.6985 -68.6985 -68.6976 -68.6976 -68.6950 -68.6950 -68.6944 -68.6944 -40.8636 -40.8636 -40.8635 -40.8635 -40.8506 -40.8506 -40.8506 -40.8506 -39.9301 -39.9301 -39.9300 -39.9300 -39.9241 -39.9241 -39.9241 -39.9241 -39.8583 -39.8583 -39.8581 -39.8581 -39.8223 -39.8223 -39.8221 -39.8221 -24.2186 -24.2186 -24.2170 -24.2170 -24.2040 -24.2040 -24.2002 -24.2002 -14.2302 -14.2302 -14.1909 -14.1909 -13.5821 -13.5821 -13.5437 -13.5437 -13.5160 -13.5160 -13.4873 -13.4873 -13.2304 -13.2304 -13.1864 -13.1864 -13.1756 -13.1756 -13.1419 -13.1419 -13.1254 -13.1254 -13.1045 -13.1045 -13.0887 -13.0887 -13.0621 -13.0621 -7.9313 -7.9313 -7.9119 -7.9119 -7.8720 -7.8720 -7.8590 -7.8590 -7.6871 -7.6871 -7.6672 -7.6672 -7.6316 -7.6316 -7.6261 -7.6261 -7.6147 -7.6147 -7.6051 -7.6051 -7.5873 -7.5873 -7.5661 -7.5661 -1.6349 -1.6349 -1.6132 -1.6132 -1.2041 -1.2041 -1.0847 -1.0847 -0.9555 -0.9555 -0.9289 -0.9289 -0.8474 -0.8474 -0.8143 -0.8143 -0.7779 -0.7779 -0.7151 -0.7151 -0.6764 -0.6764 -0.6375 -0.6375 -0.6017 -0.6017 -0.5508 -0.5508 -0.3055 -0.3055 -0.2221 -0.2221 -0.1009 -0.1009 -0.0546 -0.0546 0.0429 0.0429 0.1268 0.1268 0.4179 0.4179 0.5362 0.5362 0.8000 0.8000 0.8241 0.8241 0.9757 0.9757 1.0090 1.0090 1.1236 1.1236 1.1466 1.1466 1.3226 1.3226 1.3694 1.3694 1.8483 1.8483 1.9016 1.9016 1.9476 1.9476 1.9727 1.9727 2.0580 2.0580 2.1201 2.1201 2.2622 2.2622 2.2783 2.2783 2.4540 2.4540 2.5253 2.5253 2.5918 2.5918 2.6664 2.6664 5.5506 5.5506 5.5979 5.5979 5.6362 5.6362 5.6916 5.6916 5.7380 5.7380 5.7740 5.7740 6.1185 6.1185 6.1502 6.1502 6.7898 6.7898 6.8094 6.8094 7.3457 7.3457 7.3764 7.3764 7.6316 7.6316 7.6876 7.6876 7.8403 7.8403 7.8482 7.8482 8.0407 8.0407 8.0579 8.0580 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 0.1886-0.0129 ( 29246 PWs) bands (ev): -68.6984 -68.6984 -68.6979 -68.6979 -68.6941 -68.6941 -68.6935 -68.6935 -40.8634 -40.8634 -40.8633 -40.8633 -40.8507 -40.8507 -40.8506 -40.8506 -39.9301 -39.9301 -39.9299 -39.9299 -39.9240 -39.9240 -39.9239 -39.9239 -39.8582 -39.8582 -39.8580 -39.8580 -39.8222 -39.8222 -39.8222 -39.8222 -24.2198 -24.2198 -24.2149 -24.2149 -24.2060 -24.2060 -24.1992 -24.1992 -14.2455 -14.2455 -14.1631 -14.1631 -13.6179 -13.6179 -13.5182 -13.5182 -13.4682 -13.4682 -13.4631 -13.4631 -13.2553 -13.2553 -13.2123 -13.2123 -13.1991 -13.1991 -13.1482 -13.1482 -13.1319 -13.1319 -13.1167 -13.1167 -13.0858 -13.0858 -13.0448 -13.0448 -7.9407 -7.9407 -7.9004 -7.9004 -7.8810 -7.8810 -7.8512 -7.8512 -7.6938 -7.6938 -7.6685 -7.6685 -7.6371 -7.6371 -7.6263 -7.6263 -7.6093 -7.6093 -7.5985 -7.5985 -7.5803 -7.5803 -7.5730 -7.5730 -1.6471 -1.6471 -1.6283 -1.6283 -1.1289 -1.1289 -1.1067 -1.1067 -1.0036 -1.0036 -0.8945 -0.8945 -0.8378 -0.8378 -0.7994 -0.7994 -0.7368 -0.7368 -0.7301 -0.7301 -0.6355 -0.6355 -0.5983 -0.5983 -0.5907 -0.5907 -0.5633 -0.5633 -0.2424 -0.2424 -0.1969 -0.1969 -0.0901 -0.0901 -0.0514 -0.0514 0.0316 0.0316 0.1267 0.1267 0.2950 0.2950 0.4430 0.4430 0.7734 0.7734 0.7849 0.7849 0.8899 0.8899 0.9131 0.9131 1.1349 1.1349 1.1560 1.1560 1.2889 1.2889 1.6674 1.6674 1.6898 1.6898 1.8845 1.8845 1.9753 1.9753 2.0429 2.0429 2.0859 2.0859 2.1807 2.1807 2.2356 2.2356 2.3559 2.3559 2.5073 2.5073 2.5123 2.5123 2.5172 2.5172 2.6450 2.6450 5.5532 5.5532 5.5671 5.5671 5.6025 5.6025 5.6633 5.6633 5.7252 5.7252 5.8091 5.8091 6.0643 6.0643 6.0754 6.0754 6.7628 6.7628 6.7713 6.7713 7.3560 7.3560 7.4425 7.4425 7.6601 7.6601 7.7373 7.7373 7.8362 7.8362 7.9121 7.9121 8.0331 8.0331 8.1526 8.1526 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 0.1886 0.3216 ( 29258 PWs) bands (ev): -68.6984 -68.6984 -68.6982 -68.6982 -68.6944 -68.6944 -68.6936 -68.6936 -40.8635 -40.8635 -40.8634 -40.8634 -40.8507 -40.8507 -40.8506 -40.8506 -39.9301 -39.9301 -39.9300 -39.9300 -39.9241 -39.9241 -39.9240 -39.9240 -39.8582 -39.8582 -39.8581 -39.8581 -39.8223 -39.8223 -39.8221 -39.8221 -24.2205 -24.2205 -24.2137 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2.0796 2.0796 2.1734 2.1734 2.2674 2.2674 2.3539 2.3539 2.4669 2.4669 2.5434 2.5434 2.5970 2.5970 2.6200 2.6200 5.5856 5.5856 5.6055 5.6055 5.6369 5.6369 5.6944 5.6944 5.7110 5.7110 5.7355 5.7355 6.0714 6.0714 6.1058 6.1058 6.7334 6.7334 6.7749 6.7749 7.3586 7.3586 7.3993 7.3993 7.7223 7.7223 7.8000 7.8000 7.8271 7.8271 7.8514 7.8514 7.8977 7.8977 8.0792 8.0793 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 0.1886-0.3473 ( 29275 PWs) bands (ev): -68.6987 -68.6987 -68.6981 -68.6981 -68.6946 -68.6946 -68.6942 -68.6942 -40.8635 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-0.0428 -0.0428 0.0261 0.0261 0.0925 0.0925 0.3552 0.3552 0.3952 0.3952 0.7794 0.7794 0.8241 0.8241 0.9952 0.9952 1.0158 1.0158 1.1209 1.1209 1.1222 1.1222 1.3413 1.3413 1.4630 1.4630 1.7376 1.7376 1.8449 1.8449 1.9392 1.9392 2.0823 2.0823 2.0871 2.0871 2.0911 2.0911 2.3008 2.3008 2.3075 2.3075 2.4706 2.4706 2.5298 2.5298 2.5826 2.5826 2.6581 2.6581 5.5641 5.5641 5.5990 5.5990 5.6370 5.6370 5.6669 5.6669 5.6908 5.6908 5.7824 5.7824 6.0811 6.0811 6.1211 6.1211 6.7494 6.7494 6.7876 6.7876 7.3527 7.3527 7.4143 7.4143 7.6845 7.6845 7.7554 7.7554 7.7619 7.7619 7.8500 7.8500 8.0612 8.0613 8.0888 8.0888 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 = 0.3333-0.5891 0.0000 ( 29254 PWs) bands (ev): -68.6981 -68.6981 -68.6977 -68.6977 -68.6948 -68.6948 -68.6936 -68.6936 -40.8636 -40.8636 -40.8634 -40.8634 -40.8507 -40.8507 -40.8505 -40.8505 -39.9301 -39.9301 -39.9299 -39.9299 -39.9241 -39.9241 -39.9240 -39.9240 -39.8582 -39.8582 -39.8580 -39.8580 -39.8224 -39.8224 -39.8221 -39.8221 -24.2186 -24.2186 -24.2160 -24.2160 -24.2064 -24.2064 -24.1988 -24.1988 -14.2446 -14.2446 -14.1663 -14.1663 -13.6227 -13.6227 -13.5184 -13.5184 -13.4939 -13.4939 -13.4765 -13.4765 -13.2322 -13.2322 -13.2127 -13.2127 -13.1851 -13.1851 -13.1675 -13.1675 -13.1015 -13.1015 -13.0955 -13.0955 -13.0909 -13.0909 -13.0602 -13.0602 -7.9382 -7.9382 -7.9050 -7.9050 -7.8743 -7.8743 -7.8562 -7.8562 -7.6908 -7.6908 -7.6698 -7.6698 -7.6379 -7.6379 -7.6211 -7.6211 -7.6089 -7.6089 -7.6008 -7.6008 -7.5905 -7.5905 -7.5645 -7.5645 -1.6475 -1.6475 -1.6101 -1.6101 -1.1378 -1.1378 -1.0642 -1.0642 -1.0186 -1.0186 -0.9533 -0.9533 -0.8362 -0.8362 -0.8122 -0.8122 -0.7648 -0.7648 -0.7397 -0.7397 -0.7190 -0.7190 -0.5816 -0.5816 -0.5720 -0.5720 -0.5203 -0.5203 -0.2550 -0.2550 -0.1627 -0.1627 -0.0627 -0.0627 -0.0298 -0.0298 0.0344 0.0344 0.1030 0.1030 0.2925 0.2925 0.4826 0.4826 0.6953 0.6953 0.8519 0.8519 0.9297 0.9297 1.0793 1.0793 1.0950 1.0950 1.1371 1.1371 1.2958 1.2958 1.5394 1.5394 1.6901 1.6901 1.8938 1.8938 1.9300 1.9300 2.0069 2.0069 2.0894 2.0894 2.1353 2.1353 2.1746 2.1746 2.3494 2.3494 2.4317 2.4317 2.5392 2.5392 2.6398 2.6398 2.6466 2.6466 5.5061 5.5061 5.6143 5.6143 5.6532 5.6532 5.6618 5.6618 5.7812 5.7812 5.8343 5.8343 6.0335 6.0335 6.1219 6.1219 6.7659 6.7659 6.7869 6.7869 7.3600 7.3600 7.4004 7.4004 7.5978 7.5978 7.7350 7.7350 7.8341 7.8341 7.9654 7.9654 7.9848 7.9848 8.0995 8.0995 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 = 0.3333-0.5891 0.3344 ( 29268 PWs) bands (ev): -68.6983 -68.6983 -68.6979 -68.6979 -68.6946 -68.6946 -68.6942 -68.6942 -40.8635 -40.8635 -40.8635 -40.8635 -40.8507 -40.8507 -40.8506 -40.8506 -39.9301 -39.9301 -39.9300 -39.9300 -39.9241 -39.9241 -39.9240 -39.9240 -39.8582 -39.8582 -39.8581 -39.8581 -39.8223 -39.8223 -39.8221 -39.8221 -24.2179 -24.2179 -24.2166 -24.2166 -24.2045 -24.2045 -24.2007 -24.2007 -14.2264 -14.2264 -14.1872 -14.1872 -13.6105 -13.6105 -13.5651 -13.5651 -13.4873 -13.4873 -13.4826 -13.4826 -13.2227 -13.2227 -13.2080 -13.2080 -13.1722 -13.1722 -13.1496 -13.1496 -13.1031 -13.1031 -13.0951 -13.0951 -13.0860 -13.0860 -13.0688 -13.0688 -7.9308 -7.9308 -7.9133 -7.9133 -7.8709 -7.8709 -7.8588 -7.8588 -7.6854 -7.6854 -7.6708 -7.6708 -7.6330 -7.6330 -7.6219 -7.6219 -7.6147 -7.6147 -7.6042 -7.6042 -7.5892 -7.5892 -7.5664 -7.5664 -1.6384 -1.6384 -1.6201 -1.6201 -1.1980 -1.1980 -1.1497 -1.1497 -0.9297 -0.9297 -0.9093 -0.9093 -0.8436 -0.8436 -0.8205 -0.8205 -0.7639 -0.7639 -0.7423 -0.7423 -0.6882 -0.6882 -0.6292 -0.6292 -0.5774 -0.5774 -0.5531 -0.5531 -0.2338 -0.2338 -0.1859 -0.1859 -0.0557 -0.0557 -0.0315 -0.0315 0.0493 0.0493 0.0831 0.0831 0.3697 0.3697 0.4690 0.4690 0.7976 0.7976 0.8511 0.8511 0.9223 0.9223 1.0163 1.0163 1.1298 1.1298 1.2254 1.2254 1.2649 1.2649 1.4099 1.4099 1.7409 1.7409 1.8819 1.8819 1.9184 1.9184 1.9777 1.9777 2.0724 2.0724 2.1006 2.1006 2.2751 2.2751 2.3471 2.3471 2.4620 2.4620 2.5405 2.5405 2.5891 2.5891 2.6347 2.6347 5.5692 5.5692 5.6380 5.6380 5.6483 5.6483 5.6919 5.6919 5.7398 5.7398 5.7890 5.7890 6.0756 6.0756 6.1251 6.1251 6.7702 6.7702 6.7834 6.7834 7.3536 7.3536 7.3761 7.3761 7.6368 7.6368 7.7014 7.7014 7.8689 7.8689 7.9286 7.9286 7.9622 7.9622 7.9951 7.9951 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 = 0.3333-0.5891-0.3344 ( 29268 PWs) bands (ev): -68.6983 -68.6983 -68.6979 -68.6979 -68.6946 -68.6946 -68.6942 -68.6942 -40.8635 -40.8635 -40.8635 -40.8635 -40.8507 -40.8507 -40.8506 -40.8506 -39.9301 -39.9301 -39.9300 -39.9300 -39.9241 -39.9241 -39.9240 -39.9240 -39.8582 -39.8582 -39.8581 -39.8581 -39.8223 -39.8223 -39.8221 -39.8221 -24.2179 -24.2179 -24.2166 -24.2166 -24.2045 -24.2045 -24.2007 -24.2007 -14.2264 -14.2264 -14.1872 -14.1872 -13.6105 -13.6105 -13.5651 -13.5651 -13.4873 -13.4873 -13.4826 -13.4826 -13.2227 -13.2227 -13.2080 -13.2080 -13.1722 -13.1722 -13.1497 -13.1497 -13.1031 -13.1031 -13.0951 -13.0951 -13.0859 -13.0859 -13.0688 -13.0688 -7.9309 -7.9309 -7.9133 -7.9133 -7.8709 -7.8709 -7.8588 -7.8588 -7.6854 -7.6854 -7.6708 -7.6708 -7.6330 -7.6330 -7.6219 -7.6219 -7.6147 -7.6147 -7.6042 -7.6042 -7.5892 -7.5892 -7.5664 -7.5664 -1.6384 -1.6384 -1.6201 -1.6201 -1.1980 -1.1980 -1.1497 -1.1497 -0.9297 -0.9297 -0.9093 -0.9093 -0.8436 -0.8436 -0.8205 -0.8205 -0.7638 -0.7638 -0.7423 -0.7423 -0.6882 -0.6882 -0.6292 -0.6292 -0.5775 -0.5775 -0.5531 -0.5531 -0.2338 -0.2338 -0.1859 -0.1859 -0.0557 -0.0557 -0.0315 -0.0315 0.0493 0.0493 0.0831 0.0831 0.3697 0.3697 0.4690 0.4690 0.7976 0.7976 0.8511 0.8511 0.9223 0.9223 1.0163 1.0163 1.1298 1.1298 1.2255 1.2255 1.2649 1.2649 1.4099 1.4099 1.7409 1.7409 1.8819 1.8819 1.9184 1.9184 1.9777 1.9777 2.0725 2.0725 2.1005 2.1005 2.2751 2.2751 2.3471 2.3471 2.4620 2.4620 2.5405 2.5405 2.5891 2.5891 2.6347 2.6347 5.5693 5.5693 5.6379 5.6379 5.6484 5.6484 5.6918 5.6918 5.7397 5.7397 5.7890 5.7890 6.0756 6.0756 6.1251 6.1251 6.7702 6.7702 6.7834 6.7834 7.3536 7.3536 7.3761 7.3761 7.6368 7.6368 7.7014 7.7014 7.8689 7.8689 7.9287 7.9287 7.9621 7.9621 7.9951 7.9951 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 3.3732 ev ! total energy = -1375.17901290 Ry Harris-Foulkes estimate = -1375.17901290 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -953.34827498 Ry hartree contribution = 533.70669067 Ry xc contribution = -227.37584038 Ry ewald contribution = -728.16158822 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file K2Cr2O7.save init_run : 19.27s CPU 13.78s WALL ( 1 calls) electrons : 1094.68s CPU 804.70s WALL ( 1 calls) Called by init_run: wfcinit : 17.09s CPU 12.25s WALL ( 1 calls) potinit : 0.34s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 846.30s CPU 674.21s WALL ( 22 calls) sum_band : 233.19s CPU 121.72s WALL ( 22 calls) v_of_rho : 0.73s CPU 0.36s WALL ( 23 calls) v_h : 0.10s CPU 0.04s WALL ( 23 calls) v_xc : 0.63s CPU 0.33s WALL ( 23 calls) newd : 13.45s CPU 7.83s WALL ( 23 calls) mix_rho : 0.89s CPU 0.46s WALL ( 22 calls) Called by c_bands: init_us_2 : 5.30s CPU 2.78s WALL ( 630 calls) cegterg : 789.60s CPU 644.50s WALL ( 308 calls) Called by sum_band: sum_band:bec : 7.64s CPU 3.89s WALL ( 308 calls) addusdens : 6.66s CPU 4.56s WALL ( 22 calls) Called by *egterg: h_psi : 523.11s CPU 384.42s WALL ( 1290 calls) s_psi : 40.15s CPU 39.84s WALL ( 1290 calls) g_psi : 1.39s CPU 1.51s WALL ( 968 calls) cdiaghg : 94.87s CPU 96.53s WALL ( 1276 calls) cegterg:over : 42.14s CPU 42.04s WALL ( 968 calls) cegterg:upda : 39.90s CPU 40.32s WALL ( 968 calls) cegterg:last : 18.00s CPU 18.00s WALL ( 322 calls) cdiaghg:chol : 6.05s CPU 6.38s WALL ( 1276 calls) cdiaghg:inve : 4.92s CPU 4.94s WALL ( 1276 calls) cdiaghg:para : 8.87s CPU 9.17s WALL ( 2552 calls) Called by h_psi: h_psi:vloc : 432.45s CPU 294.54s WALL ( 1290 calls) h_psi:vnl : 86.37s CPU 86.52s WALL ( 1290 calls) add_vuspsi : 41.81s CPU 42.00s WALL ( 1290 calls) General routines calbec : 97.61s CPU 71.56s WALL ( 1598 calls) fft : 2.30s CPU 1.16s WALL ( 697 calls) ffts : 0.56s CPU 0.33s WALL ( 180 calls) fftw : 557.22s CPU 351.56s WALL ( 777536 calls) interpolate : 1.00s CPU 0.52s WALL ( 180 calls) Parallel routines fft_scatter : 136.43s CPU 104.26s WALL ( 778413 calls) PWSCF : 18m46.66s CPU 13m56.27s WALL This run was terminated on: 19:40:46 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=