Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:19: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 33 9 2445 1067 160 Max 57 34 10 2451 1097 164 Sum 4099 2379 675 176341 77981 11659 bravais-lattice index = 14 lattice parameter (alat) = 13.3834 a.u. unit-cell volume = 1790.1246 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.383399 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.461485 celldm(5)= 0.461485 celldm(6)= 0.461485 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.461485 0.887148 0.000000 ) a(3) = ( 0.461485 0.280130 0.841759 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.520190 -0.375124 ) b(2) = ( 0.000000 1.127208 -0.375124 ) b(3) = ( 0.000000 0.000000 1.187988 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2969970), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5939940), wk = 0.0156250 k( 4) = ( 0.0000000 0.2818019 -0.0937811), wk = 0.0312500 k( 5) = ( 0.0000000 0.2818019 0.2032159), wk = 0.0312500 k( 6) = ( 0.0000000 0.2818019 -0.6877752), wk = 0.0312500 k( 7) = ( 0.0000000 0.2818019 -0.3907781), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5636039 0.1875622), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5636039 0.4845593), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5636039 -0.4064318), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1300474 -0.0937811), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1300474 0.2032159), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1300474 -0.6877752), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1300474 -0.3907781), wk = 0.0312500 k( 15) = ( 0.2500000 0.1517545 -0.1875622), wk = 0.0312500 k( 16) = ( 0.2500000 0.1517545 0.1094348), wk = 0.0312500 k( 17) = ( 0.2500000 0.1517545 -0.7815563), wk = 0.0312500 k( 18) = ( 0.2500000 0.1517545 -0.4845593), wk = 0.0312500 k( 19) = ( 0.2500000 -0.6936513 0.0937811), wk = 0.0312500 k( 20) = ( 0.2500000 -0.6936513 0.3907781), wk = 0.0312500 k( 21) = ( 0.2500000 -0.6936513 -0.5002129), wk = 0.0312500 k( 22) = ( 0.2500000 -0.6936513 -0.2032159), wk = 0.0312500 k( 23) = ( 0.2500000 -0.4118494 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.4118494 0.2969970), wk = 0.0312500 k( 25) = ( 0.2500000 -0.4118494 -0.5939940), wk = 0.0312500 k( 26) = ( 0.2500000 -0.4118494 -0.2969970), wk = 0.0312500 k( 27) = ( -0.5000000 0.2600948 0.1875622), wk = 0.0156250 k( 28) = ( -0.5000000 0.2600948 0.4845593), wk = 0.0312500 k( 29) = ( -0.5000000 0.2600948 -0.4064318), wk = 0.0156250 k( 30) = ( -0.5000000 0.5418968 0.0937811), wk = 0.0312500 k( 31) = ( -0.5000000 0.5418968 0.3907781), wk = 0.0312500 k( 32) = ( -0.5000000 0.5418968 -0.5002129), wk = 0.0312500 k( 33) = ( -0.5000000 0.5418968 -0.2032159), wk = 0.0312500 k( 34) = ( -0.5000000 -0.3035090 0.3751245), wk = 0.0156250 k( 35) = ( -0.5000000 -0.3035090 0.6721215), wk = 0.0312500 k( 36) = ( -0.5000000 -0.3035090 -0.2188695), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 176341 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 77981 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 290, 152) NL pseudopotentials 0.84 Mb ( 145, 380) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2450) G-vector shells 0.02 Mb ( 2171) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 290, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.76 Mb ( 380, 2, 152) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 125.99831, renormalised to 126.00000 Starting wfc are 190 randomized atomic wfcs total cpu time spent up to now is 12.6 secs per-process dynamical memory: 78.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 36.9 secs total energy = -690.09582971 Ry Harris-Foulkes estimate = -712.30332244 Ry estimated scf accuracy < 26.12806792 Ry iteration # 2 ecut= 47.00 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 78.5 secs total energy = -701.47326439 Ry Harris-Foulkes estimate = -769.15043507 Ry estimated scf accuracy < 220.48387424 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 124.8 secs total energy = -709.92513644 Ry Harris-Foulkes estimate = -715.02865300 Ry estimated scf accuracy < 48.75442470 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 143.0 secs total energy = -708.72295433 Ry Harris-Foulkes estimate = -710.96793291 Ry estimated scf accuracy < 16.95361364 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 161.0 secs total energy = -709.57159773 Ry Harris-Foulkes estimate = -710.41791502 Ry estimated scf accuracy < 10.75103877 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 179.1 secs total energy = -709.95971542 Ry Harris-Foulkes estimate = -710.94865457 Ry estimated scf accuracy < 25.66269475 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 197.1 secs total energy = -709.69358626 Ry Harris-Foulkes estimate = -710.58722302 Ry estimated scf accuracy < 13.61676421 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 215.0 secs total energy = -709.78272665 Ry Harris-Foulkes estimate = -710.36367230 Ry estimated scf accuracy < 10.37785941 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-03, avg # of iterations = 1.1 total cpu time spent up to now is 233.4 secs total energy = -710.32726274 Ry Harris-Foulkes estimate = -710.37868275 Ry estimated scf accuracy < 9.54416359 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-03, avg # of iterations = 1.0 total cpu time spent up to now is 251.5 secs total energy = -710.15250166 Ry Harris-Foulkes estimate = -710.38731273 Ry estimated scf accuracy < 8.85119168 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 270.9 secs total energy = -710.06609636 Ry Harris-Foulkes estimate = -710.27188408 Ry estimated scf accuracy < 3.15639016 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 1.6 total cpu time spent up to now is 290.0 secs total energy = -710.15793078 Ry Harris-Foulkes estimate = -710.19121370 Ry estimated scf accuracy < 1.33423859 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 308.2 secs total energy = -710.14389319 Ry Harris-Foulkes estimate = -710.17604474 Ry estimated scf accuracy < 1.01681608 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 326.4 secs total energy = -710.14526132 Ry Harris-Foulkes estimate = -710.17069379 Ry estimated scf accuracy < 0.38035871 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 3.2 total cpu time spent up to now is 347.9 secs total energy = -710.14928790 Ry Harris-Foulkes estimate = -710.15914319 Ry estimated scf accuracy < 0.15870832 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 4.6 total cpu time spent up to now is 371.4 secs total energy = -710.13868959 Ry Harris-Foulkes estimate = -710.16089401 Ry estimated scf accuracy < 0.51098988 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 391.1 secs total energy = -710.13543584 Ry Harris-Foulkes estimate = -710.16519397 Ry estimated scf accuracy < 0.90623716 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 409.8 secs total energy = -710.14306427 Ry Harris-Foulkes estimate = -710.16292332 Ry estimated scf accuracy < 0.57253779 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 427.9 secs total energy = -710.15208276 Ry Harris-Foulkes estimate = -710.15673119 Ry estimated scf accuracy < 0.09284730 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 446.0 secs total energy = -710.15233492 Ry Harris-Foulkes estimate = -710.15457378 Ry estimated scf accuracy < 0.05394657 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 1.4 total cpu time spent up to now is 464.6 secs total energy = -710.15151385 Ry Harris-Foulkes estimate = -710.15616728 Ry estimated scf accuracy < 0.03202224 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 2.0 total cpu time spent up to now is 484.3 secs total energy = -710.15326423 Ry Harris-Foulkes estimate = -710.15432419 Ry estimated scf accuracy < 0.00601798 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.78E-06, avg # of iterations = 9.9 total cpu time spent up to now is 516.0 secs total energy = -710.14972278 Ry Harris-Foulkes estimate = -710.15866197 Ry estimated scf accuracy < 0.14832868 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 1.8 total cpu time spent up to now is 536.8 secs total energy = -710.15372315 Ry Harris-Foulkes estimate = -710.15457012 Ry estimated scf accuracy < 0.01159275 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 1.1 total cpu time spent up to now is 554.8 secs total energy = -710.15401195 Ry Harris-Foulkes estimate = -710.15453920 Ry estimated scf accuracy < 0.00844916 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 1.1 total cpu time spent up to now is 572.8 secs total energy = -710.15391181 Ry Harris-Foulkes estimate = -710.15432139 Ry estimated scf accuracy < 0.00161510 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 3.3 total cpu time spent up to now is 595.9 secs total energy = -710.14732298 Ry Harris-Foulkes estimate = -710.16167312 Ry estimated scf accuracy < 0.57652212 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 2.0 total cpu time spent up to now is 616.2 secs total energy = -710.15417356 Ry Harris-Foulkes estimate = -710.15446405 Ry estimated scf accuracy < 0.01063944 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.0 total cpu time spent up to now is 634.2 secs total energy = -710.15430480 Ry Harris-Foulkes estimate = -710.15436208 Ry estimated scf accuracy < 0.00048513 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 652.3 secs total energy = -710.15432769 Ry Harris-Foulkes estimate = -710.15435238 Ry estimated scf accuracy < 0.00035526 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 672.0 secs total energy = -710.15432589 Ry Harris-Foulkes estimate = -710.15437332 Ry estimated scf accuracy < 0.00142740 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 690.2 secs total energy = -710.15434711 Ry Harris-Foulkes estimate = -710.15435466 Ry estimated scf accuracy < 0.00004832 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 2.9 total cpu time spent up to now is 712.1 secs total energy = -710.15434990 Ry Harris-Foulkes estimate = -710.15435691 Ry estimated scf accuracy < 0.00007718 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 1.0 total cpu time spent up to now is 730.4 secs total energy = -710.15435138 Ry Harris-Foulkes estimate = -710.15435837 Ry estimated scf accuracy < 0.00008144 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 1.0 total cpu time spent up to now is 748.7 secs total energy = -710.15435423 Ry Harris-Foulkes estimate = -710.15435621 Ry estimated scf accuracy < 0.00002462 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 1.0 total cpu time spent up to now is 767.3 secs total energy = -710.15435442 Ry Harris-Foulkes estimate = -710.15435592 Ry estimated scf accuracy < 0.00001824 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 785.4 secs total energy = -710.15434296 Ry Harris-Foulkes estimate = -710.15436760 Ry estimated scf accuracy < 0.00097640 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 805.2 secs total energy = -710.15435165 Ry Harris-Foulkes estimate = -710.15435953 Ry estimated scf accuracy < 0.00030195 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 823.4 secs total energy = -710.15435501 Ry Harris-Foulkes estimate = -710.15435640 Ry estimated scf accuracy < 0.00001738 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 841.5 secs total energy = -710.15435574 Ry Harris-Foulkes estimate = -710.15435627 Ry estimated scf accuracy < 0.00001251 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 859.4 secs total energy = -710.15435599 Ry Harris-Foulkes estimate = -710.15435609 Ry estimated scf accuracy < 0.00000124 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-10, avg # of iterations = 2.6 total cpu time spent up to now is 880.1 secs total energy = -710.15435609 Ry Harris-Foulkes estimate = -710.15435613 Ry estimated scf accuracy < 0.00000071 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-10, avg # of iterations = 1.7 total cpu time spent up to now is 899.2 secs total energy = -710.15435612 Ry Harris-Foulkes estimate = -710.15435613 Ry estimated scf accuracy < 0.00000012 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-11, avg # of iterations = 5.1 total cpu time spent up to now is 934.3 secs total energy = -710.15435612 Ry Harris-Foulkes estimate = -710.15435618 Ry estimated scf accuracy < 0.00000058 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-11, avg # of iterations = 1.0 total cpu time spent up to now is 952.4 secs total energy = -710.15435612 Ry Harris-Foulkes estimate = -710.15435619 Ry estimated scf accuracy < 0.00000155 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-11, avg # of iterations = 1.0 total cpu time spent up to now is 970.6 secs total energy = -710.15435615 Ry Harris-Foulkes estimate = -710.15435616 Ry estimated scf accuracy < 0.00000003 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 1.0 total cpu time spent up to now is 988.8 secs total energy = -710.15435615 Ry Harris-Foulkes estimate = -710.15435616 Ry estimated scf accuracy < 0.00000002 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1011.9 secs total energy = -710.15435606 Ry Harris-Foulkes estimate = -710.15435625 Ry estimated scf accuracy < 0.00000803 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1033.2 secs total energy = -710.15435615 Ry Harris-Foulkes estimate = -710.15435616 Ry estimated scf accuracy < 0.00000005 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1051.8 secs total energy = -710.15435616 Ry Harris-Foulkes estimate = -710.15435616 Ry estimated scf accuracy < 0.00000001 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1072.3 secs total energy = -710.15435615 Ry Harris-Foulkes estimate = -710.15435616 Ry estimated scf accuracy < 0.00000004 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1090.8 secs total energy = -710.15435615 Ry Harris-Foulkes estimate = -710.15435616 Ry estimated scf accuracy < 0.00000006 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1108.9 secs total energy = -710.15435615 Ry Harris-Foulkes estimate = -710.15435616 Ry estimated scf accuracy < 0.00000016 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1127.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9695 PWs) bands (ev): -21.2605 -21.2605 -21.2035 -21.2035 -17.2437 -17.2437 -17.2289 -17.2289 -17.2095 -17.2095 -17.2021 -17.2021 -17.1525 -17.1525 -17.1439 -17.1439 -15.3380 -15.3380 -14.7434 -14.7434 -14.6907 -14.6907 -14.6907 -14.6907 -14.6124 -14.6124 -14.6064 -14.6064 -13.3901 -13.3901 -7.4287 -7.4287 -7.0558 -7.0558 -5.3536 -5.3536 -5.3376 -5.3376 -4.7562 -4.7562 -4.7383 -4.7383 -3.8528 -3.8528 -3.5156 -3.5156 -2.8925 -2.8925 -2.8923 -2.8923 -2.5783 -2.5783 -2.3586 -2.3586 -2.0949 -2.0949 -2.0848 -2.0848 -1.7058 -1.7058 -1.6508 -1.6508 -1.4873 -1.4873 -1.4851 -1.4851 -1.0926 -1.0926 -1.0802 -1.0802 -1.0250 -1.0250 -0.9571 -0.9571 -0.9457 -0.9457 -0.5195 -0.5195 -0.3502 -0.3502 -0.3296 -0.3296 -0.3283 -0.3283 -0.3194 -0.3194 -0.1549 -0.1549 -0.0385 -0.0385 -0.0259 -0.0259 -0.0048 -0.0048 0.3379 0.3379 0.3653 0.3653 0.5651 0.5651 0.6106 0.6106 0.6138 0.6138 0.8502 0.8502 0.8700 0.8700 1.0386 1.0386 1.3166 1.3166 1.3330 1.3330 1.3650 1.3650 1.3805 1.3805 1.4012 1.4012 1.4487 1.4487 1.6704 1.6704 1.8852 1.8852 1.9070 1.9070 1.9545 1.9545 2.0301 2.0301 2.1994 2.1994 2.2071 2.2071 2.3666 2.3666 3.0421 3.0421 3.1401 3.1401 3.1696 3.1696 3.8970 3.8970 3.9041 3.9041 4.9138 4.9138 8.5359 8.5359 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 0.2243 0.2243 0.0551 0.0551 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2970 ( 9765 PWs) bands (ev): -21.2521 -21.2521 -21.2114 -21.2114 -17.2491 -17.2491 -17.2331 -17.2331 -17.2034 -17.2034 -17.1940 -17.1940 -17.1595 -17.1595 -17.1503 -17.1503 -15.2749 -15.2749 -14.8722 -14.8722 -14.7171 -14.7171 -14.6486 -14.6486 -14.5832 -14.5832 -14.5800 -14.5800 -13.3866 -13.3866 -7.3945 -7.3945 -7.1336 -7.1336 -5.3304 -5.3304 -5.2494 -5.2494 -4.8165 -4.8165 -4.7731 -4.7731 -3.8209 -3.8209 -3.5858 -3.5858 -2.8174 -2.8174 -2.6345 -2.6345 -2.4841 -2.4841 -2.2249 -2.2249 -2.0910 -2.0910 -2.0350 -2.0350 -1.7920 -1.7920 -1.6379 -1.6379 -1.5928 -1.5928 -1.5581 -1.5581 -1.3885 -1.3885 -1.2189 -1.2189 -1.1196 -1.1196 -1.0227 -1.0227 -0.8182 -0.8182 -0.7516 -0.7516 -0.5300 -0.5300 -0.4817 -0.4817 -0.2983 -0.2983 -0.1914 -0.1914 -0.1828 -0.1828 -0.0707 -0.0707 0.0581 0.0581 0.2836 0.2836 0.3274 0.3274 0.3679 0.3679 0.5600 0.5600 0.6290 0.6290 0.6808 0.6808 0.7657 0.7657 0.7729 0.7729 1.0434 1.0434 1.1658 1.1658 1.3380 1.3380 1.4003 1.4003 1.5148 1.5148 1.5695 1.5695 1.7411 1.7411 1.8350 1.8350 1.8584 1.8584 1.9055 1.9055 1.9471 1.9471 1.9768 1.9768 2.1574 2.1574 2.2396 2.2396 2.3340 2.3340 3.0330 3.0330 3.1897 3.1897 3.2499 3.2499 3.7835 3.7835 3.8718 3.8718 4.6759 4.6759 8.9151 8.9151 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 0.9999 0.9999 0.9202 0.9202 0.6747 0.6747 0.0610 0.0610 0.0030 0.0030 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5940 ( 9780 PWs) bands (ev): -21.2353 -21.2353 -21.2276 -21.2276 -17.2555 -17.2555 -17.2343 -17.2343 -17.1977 -17.1977 -17.1807 -17.1807 -17.1724 -17.1724 -17.1572 -17.1572 -15.1714 -15.1714 -15.0019 -15.0019 -14.7354 -14.7354 -14.6421 -14.6421 -14.5621 -14.5621 -14.5576 -14.5576 -13.3831 -13.3831 -7.3107 -7.3107 -7.2580 -7.2580 -5.3129 -5.3129 -5.1098 -5.1098 -4.9309 -4.9309 -4.8019 -4.8019 -3.7483 -3.7483 -3.6913 -3.6913 -2.7664 -2.7664 -2.2066 -2.2066 -2.1476 -2.1476 -2.1051 -2.1051 -2.0455 -2.0455 -2.0402 -2.0402 -1.9049 -1.9049 -1.8791 -1.8791 -1.8351 -1.8351 -1.6192 -1.6192 -1.4668 -1.4668 -1.4635 -1.4635 -1.1185 -1.1185 -1.1075 -1.1075 -0.9347 -0.9347 -0.7292 -0.7292 -0.7090 -0.7090 -0.6087 -0.6087 -0.2838 -0.2838 -0.2704 -0.2704 -0.1591 -0.1591 -0.0239 -0.0239 0.1179 0.1179 0.2427 0.2427 0.2911 0.2911 0.4165 0.4165 0.6024 0.6024 0.7139 0.7139 0.7654 0.7654 0.8289 0.8289 0.8332 0.8332 1.1049 1.1049 1.1705 1.1705 1.3427 1.3427 1.4261 1.4261 1.6179 1.6179 1.6550 1.6550 1.6904 1.6904 1.8303 1.8303 1.8647 1.8647 1.9007 1.9007 1.9619 1.9619 1.9984 1.9984 2.1605 2.1605 2.2677 2.2677 2.3031 2.3031 3.0007 3.0007 3.4003 3.4003 3.5208 3.5208 3.5467 3.5467 3.7792 3.7792 4.3565 4.3565 9.5546 9.7085 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 0.9423 0.9423 0.5657 0.5657 0.0846 0.0846 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2818-0.0938 ( 9765 PWs) bands (ev): -21.2521 -21.2521 -21.2114 -21.2114 -17.2491 -17.2491 -17.2331 -17.2331 -17.2034 -17.2034 -17.1940 -17.1940 -17.1595 -17.1595 -17.1503 -17.1503 -15.2749 -15.2749 -14.8722 -14.8722 -14.7170 -14.7170 -14.6486 -14.6486 -14.5832 -14.5832 -14.5800 -14.5800 -13.3866 -13.3866 -7.3945 -7.3945 -7.1336 -7.1336 -5.3304 -5.3304 -5.2494 -5.2494 -4.8165 -4.8165 -4.7731 -4.7731 -3.8209 -3.8209 -3.5858 -3.5858 -2.8174 -2.8174 -2.6345 -2.6345 -2.4841 -2.4841 -2.2249 -2.2249 -2.0910 -2.0910 -2.0350 -2.0350 -1.7920 -1.7920 -1.6379 -1.6379 -1.5928 -1.5928 -1.5581 -1.5581 -1.3885 -1.3885 -1.2189 -1.2189 -1.1196 -1.1196 -1.0227 -1.0227 -0.8182 -0.8182 -0.7516 -0.7516 -0.5300 -0.5300 -0.4817 -0.4817 -0.2983 -0.2983 -0.1914 -0.1914 -0.1828 -0.1828 -0.0706 -0.0706 0.0581 0.0581 0.2836 0.2836 0.3274 0.3274 0.3679 0.3679 0.5600 0.5600 0.6290 0.6290 0.6808 0.6808 0.7658 0.7658 0.7729 0.7729 1.0434 1.0434 1.1658 1.1658 1.3380 1.3380 1.4003 1.4003 1.5148 1.5148 1.5695 1.5695 1.7411 1.7411 1.8351 1.8351 1.8584 1.8584 1.9055 1.9055 1.9471 1.9471 1.9768 1.9768 2.1574 2.1574 2.2396 2.2396 2.3340 2.3340 3.0330 3.0330 3.1897 3.1897 3.2499 3.2499 3.7835 3.7835 3.8718 3.8718 4.6759 4.6759 8.9151 8.9151 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 0.9999 0.9999 0.9202 0.9202 0.6747 0.6747 0.0610 0.0610 0.0030 0.0030 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2818 0.2032 ( 9757 PWs) bands (ev): -21.2507 -21.2507 -21.2122 -21.2122 -17.2526 -17.2526 -17.2351 -17.2351 -17.2176 -17.2176 -17.1895 -17.1895 -17.1611 -17.1611 -17.1374 -17.1374 -15.2681 -15.2681 -14.8752 -14.8752 -14.7147 -14.7147 -14.6525 -14.6525 -14.5825 -14.5825 -14.5792 -14.5792 -13.3837 -13.3837 -7.3905 -7.3905 -7.1466 -7.1466 -5.3497 -5.3497 -5.2240 -5.2240 -4.8381 -4.8381 -4.7480 -4.7480 -3.8029 -3.8029 -3.6241 -3.6241 -2.8257 -2.8257 -2.6240 -2.6240 -2.4806 -2.4806 -2.1874 -2.1874 -2.1059 -2.1059 -2.0189 -2.0189 -1.8572 -1.8572 -1.7100 -1.7100 -1.5792 -1.5792 -1.5019 -1.5019 -1.3352 -1.3352 -1.2482 -1.2482 -1.1319 -1.1319 -1.0390 -1.0390 -0.8714 -0.8714 -0.6467 -0.6467 -0.5929 -0.5929 -0.4240 -0.4240 -0.3922 -0.3922 -0.1344 -0.1344 -0.1159 -0.1159 -0.0851 -0.0851 0.0367 0.0367 0.1703 0.1703 0.3572 0.3572 0.4391 0.4391 0.5152 0.5152 0.7018 0.7018 0.7589 0.7589 0.8215 0.8215 0.8423 0.8423 1.0247 1.0247 1.2042 1.2042 1.2245 1.2245 1.4266 1.4266 1.4787 1.4787 1.5567 1.5567 1.7028 1.7028 1.7803 1.7803 1.8303 1.8303 1.8540 1.8540 1.9713 1.9713 2.0124 2.0124 2.1326 2.1326 2.2009 2.2009 2.4351 2.4351 3.0479 3.0479 3.1680 3.1680 3.2234 3.2234 3.7633 3.7633 3.8776 3.8776 4.6790 4.6790 9.0237 9.0237 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 0.9984 0.9984 0.9425 0.9425 0.7406 0.7406 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2818-0.6878 ( 9735 PWs) bands (ev): -21.2382 -21.2382 -21.2241 -21.2241 -17.2572 -17.2572 -17.2413 -17.2413 -17.2145 -17.2145 -17.1932 -17.1932 -17.1537 -17.1537 -17.1418 -17.1418 -15.1649 -15.1649 -15.0012 -15.0012 -14.7476 -14.7476 -14.6209 -14.6209 -14.5858 -14.5858 -14.5463 -14.5463 -13.3803 -13.3803 -7.3315 -7.3315 -7.2470 -7.2470 -5.3353 -5.3353 -5.0996 -5.0996 -4.9258 -4.9258 -4.7752 -4.7752 -3.7440 -3.7440 -3.7072 -3.7072 -2.6546 -2.6546 -2.5000 -2.5000 -2.1480 -2.1480 -2.1212 -2.1212 -2.0830 -2.0830 -1.9889 -1.9889 -1.8640 -1.8640 -1.8280 -1.8280 -1.6508 -1.6508 -1.5779 -1.5779 -1.5285 -1.5285 -1.3126 -1.3126 -1.3000 -1.3000 -1.1138 -1.1138 -1.0207 -1.0207 -0.9201 -0.9201 -0.6787 -0.6787 -0.5123 -0.5123 -0.3018 -0.3018 -0.2374 -0.2374 -0.1799 -0.1799 0.0506 0.0506 0.0964 0.0964 0.1977 0.1977 0.3267 0.3267 0.5618 0.5618 0.6749 0.6749 0.7083 0.7083 0.7692 0.7692 0.8323 0.8323 0.9781 0.9781 1.0212 1.0212 1.1608 1.1608 1.2563 1.2563 1.4149 1.4149 1.5547 1.5547 1.5744 1.5744 1.7606 1.7606 1.8572 1.8572 1.8777 1.8777 1.9088 1.9088 1.9268 1.9268 1.9895 1.9895 2.1429 2.1429 2.1929 2.1929 2.4149 2.4149 3.0762 3.0762 3.2203 3.2203 3.4960 3.4960 3.5128 3.5128 3.9052 3.9052 4.3268 4.3268 9.5589 9.5589 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 0.9996 0.9996 0.6939 0.6939 0.3348 0.3348 0.0485 0.0485 0.0134 0.0134 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2818-0.3908 ( 9767 PWs) bands (ev): -21.2410 -21.2410 -21.2218 -21.2218 -17.2517 -17.2517 -17.2407 -17.2407 -17.2070 -17.2070 -17.1844 -17.1844 -17.1672 -17.1672 -17.1465 -17.1465 -15.1768 -15.1768 -14.9933 -14.9933 -14.7485 -14.7485 -14.6177 -14.6177 -14.5879 -14.5879 -14.5462 -14.5462 -13.3831 -13.3831 -7.3483 -7.3483 -7.2214 -7.2214 -5.3341 -5.3341 -5.0981 -5.0981 -4.9360 -4.9360 -4.7764 -4.7764 -3.7944 -3.7944 -3.6354 -3.6354 -2.6580 -2.6580 -2.4951 -2.4951 -2.1971 -2.1971 -2.0864 -2.0864 -2.0638 -2.0638 -2.0286 -2.0286 -1.8993 -1.8993 -1.8272 -1.8272 -1.5686 -1.5686 -1.5597 -1.5597 -1.4829 -1.4829 -1.3577 -1.3577 -1.2612 -1.2612 -1.1658 -1.1658 -1.0447 -1.0447 -0.8163 -0.8163 -0.7781 -0.7781 -0.5417 -0.5417 -0.2564 -0.2564 -0.2178 -0.2178 -0.1846 -0.1846 0.0343 0.0343 0.0841 0.0841 0.2420 0.2420 0.2634 0.2634 0.6074 0.6074 0.6244 0.6244 0.6686 0.6686 0.7395 0.7395 0.7685 0.7685 0.9439 0.9439 1.0012 1.0012 1.1317 1.1317 1.3054 1.3054 1.4791 1.4791 1.4926 1.4926 1.6797 1.6797 1.8340 1.8340 1.8704 1.8704 1.8918 1.8918 1.9151 1.9151 1.9410 1.9410 1.9622 1.9622 2.1448 2.1448 2.2420 2.2420 2.3140 2.3140 3.0963 3.0963 3.1964 3.1964 3.5251 3.5251 3.5393 3.5393 3.8897 3.8897 4.3280 4.3280 9.3846 9.3846 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 0.9258 0.9258 0.4610 0.4610 0.1513 0.1513 0.0311 0.0311 0.0048 0.0048 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5636 0.1876 ( 9780 PWs) bands (ev): -21.2353 -21.2353 -21.2276 -21.2276 -17.2555 -17.2555 -17.2343 -17.2343 -17.1977 -17.1977 -17.1807 -17.1807 -17.1724 -17.1724 -17.1572 -17.1572 -15.1714 -15.1714 -15.0019 -15.0019 -14.7354 -14.7354 -14.6421 -14.6421 -14.5621 -14.5621 -14.5576 -14.5576 -13.3831 -13.3831 -7.3107 -7.3107 -7.2580 -7.2580 -5.3129 -5.3129 -5.1098 -5.1098 -4.9309 -4.9309 -4.8019 -4.8019 -3.7483 -3.7483 -3.6913 -3.6913 -2.7664 -2.7664 -2.2066 -2.2066 -2.1476 -2.1476 -2.1051 -2.1051 -2.0455 -2.0455 -2.0402 -2.0402 -1.9049 -1.9049 -1.8791 -1.8791 -1.8351 -1.8351 -1.6192 -1.6192 -1.4668 -1.4668 -1.4635 -1.4635 -1.1185 -1.1185 -1.1075 -1.1075 -0.9347 -0.9347 -0.7292 -0.7292 -0.7090 -0.7090 -0.6087 -0.6087 -0.2838 -0.2838 -0.2704 -0.2704 -0.1591 -0.1591 -0.0239 -0.0239 0.1179 0.1179 0.2427 0.2427 0.2912 0.2912 0.4165 0.4165 0.6024 0.6024 0.7139 0.7139 0.7654 0.7654 0.8289 0.8289 0.8332 0.8332 1.1049 1.1049 1.1705 1.1705 1.3427 1.3427 1.4261 1.4261 1.6179 1.6179 1.6550 1.6550 1.6904 1.6904 1.8303 1.8303 1.8647 1.8647 1.9007 1.9007 1.9619 1.9619 1.9984 1.9984 2.1605 2.1605 2.2677 2.2677 2.3031 2.3031 3.0007 3.0007 3.4003 3.4003 3.5208 3.5208 3.5467 3.5467 3.7792 3.7792 4.3565 4.3565 9.5546 9.5547 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 0.9423 0.9423 0.5656 0.5656 0.0846 0.0846 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5636 0.4846 ( 9735 PWs) bands (ev): -21.2382 -21.2382 -21.2241 -21.2241 -17.2572 -17.2572 -17.2413 -17.2413 -17.2145 -17.2145 -17.1932 -17.1932 -17.1537 -17.1537 -17.1418 -17.1418 -15.1649 -15.1649 -15.0012 -15.0012 -14.7476 -14.7476 -14.6210 -14.6210 -14.5857 -14.5857 -14.5463 -14.5463 -13.3803 -13.3803 -7.3315 -7.3315 -7.2470 -7.2470 -5.3353 -5.3353 -5.0996 -5.0996 -4.9258 -4.9258 -4.7752 -4.7752 -3.7440 -3.7440 -3.7072 -3.7072 -2.6546 -2.6546 -2.5000 -2.5000 -2.1480 -2.1480 -2.1212 -2.1212 -2.0830 -2.0830 -1.9889 -1.9889 -1.8640 -1.8640 -1.8280 -1.8280 -1.6508 -1.6508 -1.5779 -1.5779 -1.5285 -1.5285 -1.3126 -1.3126 -1.3001 -1.3001 -1.1138 -1.1138 -1.0207 -1.0207 -0.9201 -0.9201 -0.6787 -0.6787 -0.5123 -0.5123 -0.3018 -0.3018 -0.2374 -0.2374 -0.1799 -0.1799 0.0506 0.0506 0.0964 0.0964 0.1977 0.1977 0.3268 0.3268 0.5618 0.5618 0.6749 0.6749 0.7083 0.7083 0.7692 0.7692 0.8323 0.8323 0.9781 0.9781 1.0212 1.0212 1.1608 1.1608 1.2563 1.2563 1.4149 1.4149 1.5547 1.5547 1.5744 1.5744 1.7606 1.7606 1.8572 1.8572 1.8777 1.8777 1.9088 1.9088 1.9268 1.9268 1.9895 1.9895 2.1429 2.1429 2.1929 2.1929 2.4149 2.4149 3.0762 3.0762 3.2203 3.2203 3.4960 3.4960 3.5128 3.5128 3.9052 3.9052 4.3268 4.3268 9.5589 9.5589 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 0.9996 0.9996 0.6940 0.6940 0.3347 0.3347 0.0485 0.0485 0.0134 0.0134 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5636-0.4064 ( 9744 PWs) bands (ev): -21.2401 -21.2401 -21.2217 -21.2217 -17.2586 -17.2586 -17.2482 -17.2482 -17.2266 -17.2266 -17.1961 -17.1961 -17.1461 -17.1461 -17.1299 -17.1299 -15.1542 -15.1542 -15.0114 -15.0114 -14.7310 -14.7310 -14.6494 -14.6494 -14.5599 -14.5599 -14.5570 -14.5570 -13.3775 -13.3775 -7.3483 -7.3483 -7.2401 -7.2401 -5.3533 -5.3533 -5.0909 -5.0909 -4.9228 -4.9228 -4.7497 -4.7497 -3.7469 -3.7469 -3.7123 -3.7123 -2.7846 -2.7846 -2.2160 -2.2160 -2.1724 -2.1724 -2.1435 -2.1435 -2.0242 -2.0242 -1.9876 -1.9876 -1.9084 -1.9084 -1.8110 -1.8110 -1.7897 -1.7897 -1.7116 -1.7116 -1.5002 -1.5002 -1.3684 -1.3684 -1.1701 -1.1701 -1.1369 -1.1369 -1.0422 -1.0422 -1.0161 -1.0161 -0.7489 -0.7489 -0.3992 -0.3992 -0.2783 -0.2783 -0.2414 -0.2414 -0.1078 -0.1078 0.1455 0.1455 0.1642 0.1642 0.1805 0.1805 0.3002 0.3002 0.4427 0.4427 0.7331 0.7331 0.7674 0.7674 0.7832 0.7832 0.9823 0.9823 0.9837 0.9837 1.0438 1.0438 1.0579 1.0579 1.3835 1.3835 1.4185 1.4185 1.4635 1.4635 1.4969 1.4969 1.6934 1.6934 1.7698 1.7698 1.8483 1.8483 1.9007 1.9007 1.9688 1.9688 1.9845 1.9845 2.0930 2.0930 2.1517 2.1517 2.4995 2.4995 3.1255 3.1255 3.3235 3.3235 3.4660 3.4660 3.4783 3.4783 3.7624 3.7624 4.3869 4.3869 9.6562 9.6562 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 0.9993 0.9993 0.8127 0.8127 0.0847 0.0847 0.0006 0.0006 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1300-0.0938 ( 9765 PWs) bands (ev): -21.2521 -21.2521 -21.2114 -21.2114 -17.2491 -17.2491 -17.2331 -17.2331 -17.2034 -17.2034 -17.1940 -17.1940 -17.1595 -17.1595 -17.1503 -17.1503 -15.2749 -15.2749 -14.8722 -14.8722 -14.7171 -14.7171 -14.6486 -14.6486 -14.5832 -14.5832 -14.5800 -14.5800 -13.3866 -13.3866 -7.3945 -7.3945 -7.1336 -7.1336 -5.3304 -5.3304 -5.2494 -5.2494 -4.8165 -4.8165 -4.7731 -4.7731 -3.8209 -3.8209 -3.5858 -3.5858 -2.8174 -2.8174 -2.6345 -2.6345 -2.4841 -2.4841 -2.2249 -2.2249 -2.0910 -2.0910 -2.0350 -2.0350 -1.7920 -1.7920 -1.6379 -1.6379 -1.5928 -1.5928 -1.5581 -1.5581 -1.3885 -1.3885 -1.2189 -1.2189 -1.1196 -1.1196 -1.0227 -1.0227 -0.8182 -0.8182 -0.7516 -0.7516 -0.5300 -0.5300 -0.4817 -0.4817 -0.2983 -0.2983 -0.1914 -0.1914 -0.1828 -0.1828 -0.0706 -0.0706 0.0581 0.0581 0.2836 0.2836 0.3274 0.3274 0.3679 0.3679 0.5600 0.5600 0.6290 0.6290 0.6808 0.6808 0.7658 0.7658 0.7729 0.7729 1.0434 1.0434 1.1658 1.1658 1.3380 1.3380 1.4003 1.4003 1.5148 1.5148 1.5695 1.5695 1.7411 1.7411 1.8350 1.8350 1.8584 1.8584 1.9055 1.9055 1.9471 1.9471 1.9768 1.9768 2.1574 2.1574 2.2396 2.2396 2.3340 2.3340 3.0330 3.0330 3.1897 3.1897 3.2499 3.2499 3.7835 3.7835 3.8718 3.8718 4.6759 4.6759 8.9151 8.9151 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 0.9999 0.9999 0.9202 0.9202 0.6747 0.6747 0.0610 0.0610 0.0030 0.0030 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1300 0.2032 ( 9757 PWs) bands (ev): -21.2507 -21.2507 -21.2122 -21.2122 -17.2526 -17.2526 -17.2351 -17.2351 -17.2176 -17.2176 -17.1895 -17.1895 -17.1611 -17.1611 -17.1374 -17.1374 -15.2681 -15.2681 -14.8752 -14.8752 -14.7147 -14.7147 -14.6525 -14.6525 -14.5825 -14.5825 -14.5792 -14.5792 -13.3837 -13.3837 -7.3905 -7.3905 -7.1466 -7.1466 -5.3497 -5.3497 -5.2240 -5.2240 -4.8381 -4.8381 -4.7480 -4.7480 -3.8029 -3.8029 -3.6241 -3.6241 -2.8258 -2.8258 -2.6240 -2.6240 -2.4806 -2.4806 -2.1874 -2.1874 -2.1059 -2.1059 -2.0189 -2.0189 -1.8572 -1.8572 -1.7100 -1.7100 -1.5792 -1.5792 -1.5019 -1.5019 -1.3352 -1.3352 -1.2482 -1.2482 -1.1319 -1.1319 -1.0390 -1.0390 -0.8714 -0.8714 -0.6467 -0.6467 -0.5929 -0.5929 -0.4240 -0.4240 -0.3922 -0.3922 -0.1344 -0.1344 -0.1159 -0.1159 -0.0851 -0.0851 0.0367 0.0367 0.1703 0.1703 0.3572 0.3572 0.4391 0.4391 0.5152 0.5152 0.7018 0.7018 0.7589 0.7589 0.8215 0.8215 0.8423 0.8423 1.0247 1.0247 1.2042 1.2042 1.2245 1.2245 1.4266 1.4266 1.4787 1.4787 1.5567 1.5567 1.7028 1.7028 1.7803 1.7803 1.8303 1.8303 1.8540 1.8540 1.9713 1.9713 2.0124 2.0124 2.1326 2.1326 2.2009 2.2009 2.4351 2.4351 3.0479 3.0479 3.1680 3.1680 3.2234 3.2234 3.7633 3.7633 3.8776 3.8776 4.6790 4.6790 9.0237 9.0237 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 0.9984 0.9984 0.9425 0.9425 0.7406 0.7406 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1300-0.6878 ( 9735 PWs) bands (ev): -21.2382 -21.2382 -21.2241 -21.2241 -17.2572 -17.2572 -17.2413 -17.2413 -17.2145 -17.2145 -17.1932 -17.1932 -17.1537 -17.1537 -17.1418 -17.1418 -15.1649 -15.1649 -15.0012 -15.0012 -14.7476 -14.7476 -14.6210 -14.6210 -14.5857 -14.5857 -14.5463 -14.5463 -13.3803 -13.3803 -7.3315 -7.3315 -7.2470 -7.2470 -5.3353 -5.3353 -5.0996 -5.0996 -4.9258 -4.9258 -4.7752 -4.7752 -3.7440 -3.7440 -3.7072 -3.7072 -2.6546 -2.6546 -2.5000 -2.5000 -2.1480 -2.1480 -2.1212 -2.1212 -2.0830 -2.0830 -1.9889 -1.9889 -1.8640 -1.8640 -1.8280 -1.8280 -1.6508 -1.6508 -1.5779 -1.5779 -1.5285 -1.5285 -1.3126 -1.3126 -1.3000 -1.3000 -1.1138 -1.1138 -1.0207 -1.0207 -0.9201 -0.9201 -0.6787 -0.6787 -0.5123 -0.5123 -0.3018 -0.3018 -0.2374 -0.2374 -0.1799 -0.1799 0.0506 0.0506 0.0964 0.0964 0.1977 0.1977 0.3267 0.3267 0.5618 0.5618 0.6749 0.6749 0.7083 0.7083 0.7692 0.7692 0.8323 0.8323 0.9781 0.9781 1.0212 1.0212 1.1608 1.1608 1.2563 1.2563 1.4149 1.4149 1.5547 1.5547 1.5744 1.5744 1.7606 1.7606 1.8572 1.8572 1.8777 1.8777 1.9088 1.9088 1.9268 1.9268 1.9895 1.9895 2.1429 2.1429 2.1929 2.1929 2.4149 2.4149 3.0762 3.0762 3.2203 3.2203 3.4960 3.4960 3.5128 3.5128 3.9052 3.9052 4.3268 4.3268 9.5594 9.5596 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 0.9996 0.9996 0.6939 0.6939 0.3347 0.3347 0.0485 0.0485 0.0134 0.0134 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1300-0.3908 ( 9767 PWs) bands (ev): -21.2410 -21.2410 -21.2218 -21.2218 -17.2518 -17.2518 -17.2407 -17.2407 -17.2070 -17.2070 -17.1844 -17.1844 -17.1672 -17.1672 -17.1465 -17.1465 -15.1768 -15.1768 -14.9933 -14.9933 -14.7485 -14.7485 -14.6177 -14.6177 -14.5879 -14.5879 -14.5462 -14.5462 -13.3831 -13.3831 -7.3483 -7.3483 -7.2214 -7.2214 -5.3341 -5.3341 -5.0981 -5.0981 -4.9360 -4.9360 -4.7764 -4.7764 -3.7944 -3.7944 -3.6354 -3.6354 -2.6580 -2.6580 -2.4951 -2.4951 -2.1971 -2.1971 -2.0864 -2.0864 -2.0638 -2.0638 -2.0286 -2.0286 -1.8993 -1.8993 -1.8272 -1.8272 -1.5686 -1.5686 -1.5597 -1.5597 -1.4829 -1.4829 -1.3577 -1.3577 -1.2612 -1.2612 -1.1658 -1.1658 -1.0447 -1.0447 -0.8163 -0.8163 -0.7781 -0.7781 -0.5417 -0.5417 -0.2564 -0.2564 -0.2178 -0.2178 -0.1846 -0.1846 0.0343 0.0343 0.0841 0.0841 0.2420 0.2420 0.2634 0.2634 0.6074 0.6074 0.6244 0.6244 0.6686 0.6686 0.7395 0.7395 0.7685 0.7685 0.9439 0.9439 1.0012 1.0012 1.1317 1.1317 1.3054 1.3054 1.4791 1.4791 1.4926 1.4926 1.6797 1.6797 1.8340 1.8340 1.8704 1.8704 1.8918 1.8918 1.9151 1.9151 1.9410 1.9410 1.9622 1.9622 2.1448 2.1448 2.2421 2.2421 2.3140 2.3140 3.0963 3.0963 3.1964 3.1964 3.5251 3.5251 3.5393 3.5393 3.8897 3.8897 4.3280 4.3280 9.3846 9.3846 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 0.9258 0.9258 0.4610 0.4610 0.1513 0.1513 0.0311 0.0311 0.0048 0.0048 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1518-0.1876 ( 9757 PWs) bands (ev): -21.2507 -21.2507 -21.2122 -21.2122 -17.2526 -17.2526 -17.2351 -17.2351 -17.2176 -17.2176 -17.1895 -17.1895 -17.1611 -17.1611 -17.1374 -17.1374 -15.2681 -15.2681 -14.8752 -14.8752 -14.7147 -14.7147 -14.6525 -14.6525 -14.5825 -14.5825 -14.5792 -14.5792 -13.3837 -13.3837 -7.3905 -7.3905 -7.1466 -7.1466 -5.3497 -5.3497 -5.2240 -5.2240 -4.8381 -4.8381 -4.7480 -4.7480 -3.8029 -3.8029 -3.6241 -3.6241 -2.8257 -2.8257 -2.6240 -2.6240 -2.4806 -2.4806 -2.1874 -2.1874 -2.1059 -2.1059 -2.0189 -2.0189 -1.8572 -1.8572 -1.7100 -1.7100 -1.5792 -1.5792 -1.5019 -1.5019 -1.3352 -1.3352 -1.2482 -1.2482 -1.1319 -1.1319 -1.0390 -1.0390 -0.8714 -0.8714 -0.6467 -0.6467 -0.5929 -0.5929 -0.4240 -0.4240 -0.3922 -0.3922 -0.1344 -0.1344 -0.1159 -0.1159 -0.0851 -0.0851 0.0367 0.0367 0.1703 0.1703 0.3572 0.3572 0.4391 0.4391 0.5152 0.5152 0.7018 0.7018 0.7589 0.7589 0.8214 0.8214 0.8423 0.8423 1.0247 1.0247 1.2042 1.2042 1.2245 1.2245 1.4266 1.4266 1.4787 1.4787 1.5567 1.5567 1.7028 1.7028 1.7803 1.7803 1.8302 1.8302 1.8540 1.8540 1.9713 1.9713 2.0124 2.0124 2.1326 2.1326 2.2009 2.2009 2.4351 2.4351 3.0479 3.0479 3.1680 3.1680 3.2234 3.2234 3.7633 3.7633 3.8776 3.8776 4.6790 4.6790 9.0237 9.0237 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 0.9984 0.9984 0.9425 0.9425 0.7406 0.7406 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1518 0.1094 ( 9752 PWs) bands (ev): -21.2528 -21.2528 -21.2100 -21.2100 -17.2630 -17.2630 -17.2203 -17.2203 -17.2146 -17.2146 -17.2076 -17.2076 -17.1483 -17.1483 -17.1397 -17.1397 -15.3160 -15.3160 -14.7602 -14.7602 -14.6889 -14.6889 -14.6889 -14.6889 -14.6112 -14.6112 -14.6052 -14.6052 -13.3812 -13.3812 -7.3979 -7.3979 -7.1087 -7.1087 -5.3360 -5.3360 -5.3198 -5.3198 -4.7771 -4.7771 -4.7593 -4.7593 -3.7875 -3.7875 -3.6597 -3.6597 -2.8735 -2.8735 -2.8729 -2.8729 -2.5800 -2.5800 -2.2006 -2.2006 -2.1892 -2.1892 -2.0708 -2.0708 -1.9344 -1.9344 -1.5430 -1.5430 -1.5366 -1.5366 -1.4935 -1.4935 -1.0829 -1.0829 -1.0822 -1.0822 -1.0092 -1.0092 -0.8873 -0.8873 -0.8689 -0.8689 -0.6105 -0.6105 -0.4011 -0.4011 -0.3924 -0.3924 -0.1728 -0.1728 -0.1701 -0.1701 -0.0690 -0.0690 -0.0372 -0.0372 -0.0342 -0.0342 -0.0102 -0.0102 0.2881 0.2881 0.3087 0.3087 0.4585 0.4585 0.6672 0.6672 0.6701 0.6701 1.0210 1.0210 1.0379 1.0379 1.1378 1.1378 1.2353 1.2353 1.2534 1.2534 1.3150 1.3150 1.3317 1.3317 1.4283 1.4283 1.4675 1.4675 1.6912 1.6912 1.7588 1.7588 1.7712 1.7712 1.7916 1.7916 1.8946 1.8946 2.2762 2.2762 2.2820 2.2820 2.5184 2.5184 2.9650 2.9650 3.1161 3.1161 3.1424 3.1424 3.8937 3.8937 3.9022 3.9022 4.9138 4.9138 8.9053 8.9053 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 0.9997 0.9997 0.9992 0.9992 0.9965 0.9965 0.1267 0.1267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1518-0.7816 ( 9710 PWs) bands (ev): -21.2429 -21.2429 -21.2193 -21.2193 -17.2671 -17.2671 -17.2331 -17.2331 -17.2096 -17.2096 -17.2033 -17.2033 -17.1492 -17.1492 -17.1396 -17.1396 -15.2504 -15.2504 -14.8845 -14.8845 -14.7153 -14.7153 -14.6531 -14.6531 -14.5825 -14.5825 -14.5790 -14.5790 -13.3779 -13.3779 -7.3626 -7.3626 -7.1877 -7.1877 -5.3114 -5.3114 -5.2391 -5.2391 -4.8194 -4.8194 -4.7944 -4.7944 -3.7547 -3.7547 -3.7122 -3.7122 -2.7986 -2.7986 -2.6266 -2.6266 -2.4828 -2.4828 -2.2255 -2.2255 -2.1180 -2.1180 -1.9824 -1.9824 -1.8659 -1.8659 -1.6641 -1.6641 -1.6553 -1.6553 -1.5201 -1.5201 -1.4283 -1.4283 -1.1485 -1.1485 -1.1066 -1.1066 -1.0127 -1.0127 -0.7617 -0.7617 -0.7501 -0.7501 -0.5159 -0.5159 -0.3692 -0.3692 -0.3611 -0.3611 -0.1986 -0.1986 -0.1607 -0.1607 -0.0909 -0.0909 -0.0315 -0.0315 0.2752 0.2752 0.3149 0.3149 0.4570 0.4570 0.5362 0.5362 0.7627 0.7627 0.8076 0.8076 0.8629 0.8629 0.9138 0.9138 1.0436 1.0436 1.1358 1.1358 1.3002 1.3002 1.4103 1.4103 1.4995 1.4995 1.5379 1.5379 1.6195 1.6195 1.6431 1.6431 1.7552 1.7552 1.8297 1.8297 1.8815 1.8815 1.9532 1.9532 2.2371 2.2371 2.2604 2.2604 2.5119 2.5119 2.9651 2.9651 3.1659 3.1659 3.2135 3.2135 3.7736 3.7736 3.8785 3.8785 4.6721 4.6721 9.3581 9.3581 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 0.9998 0.9998 0.9447 0.9447 0.2753 0.2753 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1518-0.4846 ( 9742 PWs) bands (ev): -21.2384 -21.2384 -21.2239 -21.2239 -17.2559 -17.2559 -17.2432 -17.2432 -17.2152 -17.2152 -17.1919 -17.1919 -17.1547 -17.1547 -17.1408 -17.1408 -15.1636 -15.1636 -15.0057 -15.0057 -14.7332 -14.7332 -14.6460 -14.6460 -14.5610 -14.5610 -14.5573 -14.5573 -13.3803 -13.3803 -7.3413 -7.3413 -7.2368 -7.2368 -5.3339 -5.3339 -5.1004 -5.1004 -4.9264 -4.9264 -4.7752 -4.7752 -3.7871 -3.7871 -3.6577 -3.6577 -2.7756 -2.7756 -2.2106 -2.2106 -2.2050 -2.2050 -2.1318 -2.1318 -2.0351 -2.0351 -1.9902 -1.9902 -1.9225 -1.9225 -1.8128 -1.8128 -1.7383 -1.7383 -1.7221 -1.7221 -1.5351 -1.5351 -1.3925 -1.3925 -1.1704 -1.1704 -1.0790 -1.0790 -0.9886 -0.9886 -0.8823 -0.8823 -0.7585 -0.7585 -0.4428 -0.4428 -0.3695 -0.3695 -0.2119 -0.2119 -0.1290 -0.1290 0.0896 0.0896 0.0998 0.0998 0.2518 0.2518 0.3428 0.3428 0.4286 0.4286 0.5672 0.5672 0.7338 0.7338 0.7872 0.7872 0.9303 0.9303 0.9479 0.9479 1.0524 1.0524 1.0941 1.0941 1.3405 1.3405 1.4151 1.4151 1.5475 1.5475 1.6491 1.6491 1.6973 1.6973 1.7368 1.7368 1.8700 1.8700 1.9242 1.9242 1.9559 1.9559 1.9854 1.9854 2.1230 2.1230 2.1756 2.1756 2.4420 2.4420 3.0629 3.0629 3.3647 3.3647 3.4932 3.4932 3.5101 3.5101 3.7709 3.7709 4.3719 4.3719 9.5572 9.5574 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 0.9999 0.9999 0.4694 0.4694 0.0161 0.0161 0.0016 0.0016 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6937 0.0938 ( 9735 PWs) bands (ev): -21.2382 -21.2382 -21.2241 -21.2241 -17.2572 -17.2572 -17.2413 -17.2413 -17.2145 -17.2145 -17.1932 -17.1932 -17.1537 -17.1537 -17.1418 -17.1418 -15.1649 -15.1649 -15.0012 -15.0012 -14.7476 -14.7476 -14.6209 -14.6209 -14.5858 -14.5858 -14.5463 -14.5463 -13.3803 -13.3803 -7.3315 -7.3315 -7.2470 -7.2470 -5.3353 -5.3353 -5.0996 -5.0996 -4.9258 -4.9258 -4.7752 -4.7752 -3.7440 -3.7440 -3.7072 -3.7072 -2.6546 -2.6546 -2.5000 -2.5000 -2.1480 -2.1480 -2.1212 -2.1212 -2.0830 -2.0830 -1.9889 -1.9889 -1.8640 -1.8640 -1.8280 -1.8280 -1.6508 -1.6508 -1.5779 -1.5779 -1.5285 -1.5285 -1.3126 -1.3126 -1.3001 -1.3001 -1.1138 -1.1138 -1.0207 -1.0207 -0.9201 -0.9201 -0.6787 -0.6787 -0.5123 -0.5123 -0.3018 -0.3018 -0.2374 -0.2374 -0.1799 -0.1799 0.0506 0.0506 0.0964 0.0964 0.1977 0.1977 0.3267 0.3267 0.5618 0.5618 0.6749 0.6749 0.7083 0.7083 0.7692 0.7692 0.8323 0.8323 0.9781 0.9781 1.0212 1.0212 1.1608 1.1608 1.2563 1.2563 1.4149 1.4149 1.5547 1.5547 1.5744 1.5744 1.7606 1.7606 1.8572 1.8572 1.8777 1.8777 1.9088 1.9088 1.9268 1.9268 1.9895 1.9895 2.1429 2.1429 2.1929 2.1929 2.4149 2.4149 3.0762 3.0762 3.2203 3.2203 3.4960 3.4960 3.5128 3.5128 3.9052 3.9052 4.3268 4.3268 9.5589 9.5590 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 0.9996 0.9996 0.6939 0.6939 0.3347 0.3347 0.0485 0.0485 0.0134 0.0134 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6937 0.3908 ( 9710 PWs) bands (ev): -21.2429 -21.2429 -21.2193 -21.2193 -17.2671 -17.2671 -17.2331 -17.2331 -17.2096 -17.2096 -17.2033 -17.2033 -17.1492 -17.1492 -17.1396 -17.1396 -15.2504 -15.2504 -14.8845 -14.8845 -14.7153 -14.7153 -14.6531 -14.6531 -14.5825 -14.5825 -14.5790 -14.5790 -13.3779 -13.3779 -7.3626 -7.3626 -7.1877 -7.1877 -5.3114 -5.3114 -5.2391 -5.2391 -4.8194 -4.8194 -4.7944 -4.7944 -3.7547 -3.7547 -3.7122 -3.7122 -2.7987 -2.7987 -2.6266 -2.6266 -2.4828 -2.4828 -2.2255 -2.2255 -2.1180 -2.1180 -1.9824 -1.9824 -1.8659 -1.8659 -1.6641 -1.6641 -1.6553 -1.6553 -1.5201 -1.5201 -1.4283 -1.4283 -1.1485 -1.1485 -1.1066 -1.1066 -1.0127 -1.0127 -0.7617 -0.7617 -0.7501 -0.7501 -0.5159 -0.5159 -0.3692 -0.3692 -0.3611 -0.3611 -0.1986 -0.1986 -0.1607 -0.1607 -0.0909 -0.0909 -0.0315 -0.0315 0.2752 0.2752 0.3149 0.3149 0.4570 0.4570 0.5362 0.5362 0.7627 0.7627 0.8076 0.8076 0.8629 0.8629 0.9138 0.9138 1.0436 1.0436 1.1358 1.1358 1.3002 1.3002 1.4103 1.4103 1.4995 1.4995 1.5379 1.5379 1.6195 1.6195 1.6431 1.6431 1.7552 1.7552 1.8297 1.8297 1.8815 1.8815 1.9533 1.9533 2.2371 2.2371 2.2604 2.2604 2.5119 2.5119 2.9651 2.9651 3.1659 3.1659 3.2135 3.2135 3.7736 3.7736 3.8785 3.8785 4.6721 4.6721 9.3581 9.3582 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 0.9998 0.9998 0.9447 0.9447 0.2753 0.2753 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6937-0.5002 ( 9738 PWs) bands (ev): -21.2409 -21.2409 -21.2208 -21.2208 -17.2722 -17.2722 -17.2336 -17.2336 -17.2218 -17.2218 -17.2003 -17.2003 -17.1440 -17.1440 -17.1339 -17.1339 -15.2432 -15.2432 -14.8882 -14.8882 -14.7130 -14.7130 -14.6566 -14.6566 -14.5819 -14.5819 -14.5783 -14.5783 -13.3751 -13.3751 -7.3659 -7.3659 -7.1920 -7.1920 -5.3322 -5.3322 -5.2119 -5.2119 -4.8429 -4.8429 -4.7688 -4.7688 -3.7832 -3.7832 -3.6913 -3.6913 -2.8066 -2.8066 -2.6160 -2.6160 -2.4789 -2.4789 -2.2217 -2.2217 -2.1829 -2.1829 -2.0080 -2.0080 -1.8534 -1.8534 -1.6601 -1.6601 -1.6444 -1.6444 -1.4363 -1.4363 -1.3866 -1.3866 -1.2208 -1.2208 -1.1663 -1.1663 -0.9031 -0.9031 -0.8863 -0.8863 -0.6693 -0.6693 -0.6210 -0.6210 -0.4295 -0.4295 -0.2753 -0.2753 -0.1700 -0.1700 -0.1413 -0.1413 -0.1268 -0.1268 -0.0332 -0.0332 0.3035 0.3035 0.3645 0.3645 0.4335 0.4335 0.6517 0.6517 0.7900 0.7900 0.8561 0.8561 0.9050 0.9050 0.9608 0.9608 1.0111 1.0111 1.0867 1.0867 1.2963 1.2963 1.4109 1.4109 1.4331 1.4331 1.4909 1.4909 1.5836 1.5836 1.6393 1.6393 1.7247 1.7247 1.8118 1.8118 1.8500 1.8500 1.9747 1.9747 2.2254 2.2254 2.2826 2.2826 2.5553 2.5553 2.9785 2.9785 3.1420 3.1420 3.1850 3.1850 3.7566 3.7566 3.8844 3.8844 4.6751 4.6751 9.5184 9.5184 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 0.9845 0.9845 0.7930 0.7930 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6937-0.2032 ( 9712 PWs) bands (ev): -21.2344 -21.2344 -21.2275 -21.2275 -17.2610 -17.2610 -17.2472 -17.2472 -17.2170 -17.2170 -17.1980 -17.1980 -17.1440 -17.1440 -17.1385 -17.1385 -15.1522 -15.1522 -15.0097 -15.0097 -14.7468 -14.7468 -14.6240 -14.6240 -14.5840 -14.5840 -14.5463 -14.5463 -13.3775 -13.3775 -7.3303 -7.3303 -7.2559 -7.2559 -5.3351 -5.3351 -5.1026 -5.1026 -4.9156 -4.9156 -4.7743 -4.7743 -3.7694 -3.7694 -3.6921 -3.6921 -2.6504 -2.6504 -2.5068 -2.5068 -2.1736 -2.1736 -2.1284 -2.1284 -2.0911 -2.0911 -1.9902 -1.9902 -1.8705 -1.8705 -1.7497 -1.7497 -1.6413 -1.6413 -1.5940 -1.5940 -1.5738 -1.5738 -1.3356 -1.3356 -1.2791 -1.2791 -1.0672 -1.0672 -1.0407 -1.0407 -1.0082 -1.0082 -0.6131 -0.6131 -0.5197 -0.5197 -0.3240 -0.3240 -0.2332 -0.2332 -0.1998 -0.1998 0.0879 0.0879 0.1034 0.1034 0.2868 0.2868 0.3513 0.3513 0.5008 0.5008 0.6576 0.6576 0.7594 0.7594 0.7854 0.7854 0.9466 0.9466 1.0068 1.0068 1.0797 1.0797 1.0905 1.0905 1.1961 1.1961 1.4269 1.4269 1.5187 1.5187 1.5712 1.5712 1.7087 1.7087 1.7418 1.7418 1.8694 1.8694 1.8975 1.8975 1.9434 1.9434 1.9976 1.9976 2.1116 2.1116 2.2289 2.2289 2.4742 2.4742 3.0992 3.0992 3.1999 3.1999 3.4672 3.4672 3.4890 3.4890 3.9201 3.9201 4.3250 4.3250 9.7572 9.7610 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 0.9999 0.9999 0.4806 0.4806 0.1049 0.1049 0.0040 0.0040 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4118 0.0000 ( 9767 PWs) bands (ev): -21.2410 -21.2410 -21.2218 -21.2218 -17.2518 -17.2518 -17.2407 -17.2407 -17.2070 -17.2070 -17.1844 -17.1844 -17.1672 -17.1672 -17.1465 -17.1465 -15.1768 -15.1768 -14.9933 -14.9933 -14.7485 -14.7485 -14.6177 -14.6177 -14.5879 -14.5879 -14.5462 -14.5462 -13.3831 -13.3831 -7.3483 -7.3483 -7.2214 -7.2214 -5.3341 -5.3341 -5.0981 -5.0981 -4.9360 -4.9360 -4.7764 -4.7764 -3.7944 -3.7944 -3.6354 -3.6354 -2.6580 -2.6580 -2.4951 -2.4951 -2.1971 -2.1971 -2.0864 -2.0864 -2.0638 -2.0638 -2.0286 -2.0286 -1.8993 -1.8993 -1.8272 -1.8272 -1.5686 -1.5686 -1.5597 -1.5597 -1.4829 -1.4829 -1.3577 -1.3577 -1.2612 -1.2612 -1.1658 -1.1658 -1.0447 -1.0447 -0.8163 -0.8163 -0.7781 -0.7781 -0.5417 -0.5417 -0.2564 -0.2564 -0.2178 -0.2178 -0.1846 -0.1846 0.0343 0.0343 0.0841 0.0841 0.2420 0.2420 0.2634 0.2634 0.6074 0.6074 0.6244 0.6244 0.6686 0.6686 0.7395 0.7395 0.7685 0.7685 0.9439 0.9439 1.0012 1.0012 1.1317 1.1317 1.3054 1.3054 1.4791 1.4791 1.4926 1.4926 1.6797 1.6797 1.8340 1.8340 1.8704 1.8704 1.8918 1.8918 1.9151 1.9151 1.9410 1.9410 1.9622 1.9622 2.1448 2.1448 2.2420 2.2420 2.3140 2.3140 3.0963 3.0963 3.1964 3.1964 3.5251 3.5251 3.5393 3.5393 3.8897 3.8897 4.3280 4.3280 9.3846 9.3846 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 0.9258 0.9258 0.4610 0.4610 0.1513 0.1513 0.0311 0.0311 0.0048 0.0048 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4118 0.2970 ( 9742 PWs) bands (ev): -21.2384 -21.2384 -21.2239 -21.2239 -17.2559 -17.2559 -17.2432 -17.2432 -17.2152 -17.2152 -17.1919 -17.1919 -17.1547 -17.1547 -17.1408 -17.1408 -15.1636 -15.1636 -15.0057 -15.0057 -14.7332 -14.7332 -14.6461 -14.6461 -14.5610 -14.5610 -14.5573 -14.5573 -13.3803 -13.3803 -7.3413 -7.3413 -7.2368 -7.2368 -5.3339 -5.3339 -5.1004 -5.1004 -4.9264 -4.9264 -4.7752 -4.7752 -3.7871 -3.7871 -3.6577 -3.6577 -2.7756 -2.7756 -2.2106 -2.2106 -2.2050 -2.2050 -2.1318 -2.1318 -2.0351 -2.0351 -1.9902 -1.9902 -1.9225 -1.9225 -1.8128 -1.8128 -1.7383 -1.7383 -1.7221 -1.7221 -1.5351 -1.5351 -1.3925 -1.3925 -1.1704 -1.1704 -1.0790 -1.0790 -0.9886 -0.9886 -0.8823 -0.8823 -0.7585 -0.7585 -0.4428 -0.4428 -0.3695 -0.3695 -0.2119 -0.2119 -0.1290 -0.1290 0.0896 0.0896 0.0998 0.0998 0.2518 0.2518 0.3428 0.3428 0.4286 0.4286 0.5672 0.5672 0.7338 0.7338 0.7872 0.7872 0.9303 0.9303 0.9479 0.9479 1.0524 1.0524 1.0941 1.0941 1.3405 1.3405 1.4151 1.4151 1.5475 1.5475 1.6491 1.6491 1.6973 1.6973 1.7368 1.7368 1.8700 1.8700 1.9242 1.9242 1.9559 1.9559 1.9854 1.9854 2.1230 2.1230 2.1756 2.1756 2.4420 2.4420 3.0629 3.0629 3.3647 3.3647 3.4932 3.4932 3.5101 3.5101 3.7709 3.7709 4.3719 4.3719 9.5566 9.5566 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 0.9999 0.9999 0.4694 0.4694 0.0161 0.0161 0.0016 0.0016 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4118-0.5940 ( 9712 PWs) bands (ev): -21.2344 -21.2344 -21.2275 -21.2275 -17.2610 -17.2610 -17.2472 -17.2472 -17.2170 -17.2170 -17.1980 -17.1980 -17.1440 -17.1440 -17.1385 -17.1385 -15.1522 -15.1522 -15.0097 -15.0097 -14.7468 -14.7468 -14.6241 -14.6241 -14.5840 -14.5840 -14.5463 -14.5463 -13.3775 -13.3775 -7.3303 -7.3303 -7.2559 -7.2559 -5.3351 -5.3351 -5.1026 -5.1026 -4.9156 -4.9156 -4.7743 -4.7743 -3.7694 -3.7694 -3.6921 -3.6921 -2.6504 -2.6504 -2.5068 -2.5068 -2.1736 -2.1736 -2.1284 -2.1284 -2.0911 -2.0911 -1.9902 -1.9902 -1.8705 -1.8705 -1.7497 -1.7497 -1.6413 -1.6413 -1.5940 -1.5940 -1.5738 -1.5738 -1.3356 -1.3356 -1.2791 -1.2791 -1.0672 -1.0672 -1.0407 -1.0407 -1.0082 -1.0082 -0.6131 -0.6131 -0.5197 -0.5197 -0.3240 -0.3240 -0.2332 -0.2332 -0.1998 -0.1998 0.0879 0.0879 0.1034 0.1034 0.2868 0.2868 0.3513 0.3513 0.5008 0.5008 0.6576 0.6576 0.7594 0.7594 0.7854 0.7854 0.9466 0.9466 1.0068 1.0068 1.0797 1.0797 1.0905 1.0905 1.1961 1.1961 1.4269 1.4269 1.5187 1.5187 1.5712 1.5712 1.7087 1.7087 1.7418 1.7418 1.8694 1.8694 1.8975 1.8975 1.9434 1.9434 1.9976 1.9976 2.1116 2.1116 2.2289 2.2289 2.4742 2.4742 3.0992 3.0992 3.1999 3.1999 3.4672 3.4672 3.4890 3.4890 3.9201 3.9201 4.3250 4.3250 9.7484 9.7484 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 0.9999 0.9999 0.4805 0.4805 0.1048 0.1048 0.0040 0.0040 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4118-0.2970 ( 9742 PWs) bands (ev): -21.2384 -21.2384 -21.2239 -21.2239 -17.2559 -17.2559 -17.2432 -17.2432 -17.2152 -17.2152 -17.1919 -17.1919 -17.1547 -17.1547 -17.1408 -17.1408 -15.1636 -15.1636 -15.0057 -15.0057 -14.7332 -14.7332 -14.6460 -14.6460 -14.5610 -14.5610 -14.5573 -14.5573 -13.3803 -13.3803 -7.3413 -7.3413 -7.2368 -7.2368 -5.3339 -5.3339 -5.1004 -5.1004 -4.9264 -4.9264 -4.7752 -4.7752 -3.7871 -3.7871 -3.6577 -3.6577 -2.7756 -2.7756 -2.2106 -2.2106 -2.2050 -2.2050 -2.1318 -2.1318 -2.0351 -2.0351 -1.9902 -1.9902 -1.9225 -1.9225 -1.8128 -1.8128 -1.7383 -1.7383 -1.7221 -1.7221 -1.5351 -1.5351 -1.3925 -1.3925 -1.1704 -1.1704 -1.0790 -1.0790 -0.9886 -0.9886 -0.8823 -0.8823 -0.7585 -0.7585 -0.4428 -0.4428 -0.3695 -0.3695 -0.2118 -0.2118 -0.1290 -0.1290 0.0896 0.0896 0.0998 0.0998 0.2518 0.2518 0.3428 0.3428 0.4286 0.4286 0.5672 0.5672 0.7338 0.7338 0.7872 0.7872 0.9303 0.9303 0.9479 0.9479 1.0524 1.0524 1.0941 1.0941 1.3405 1.3405 1.4151 1.4151 1.5475 1.5475 1.6491 1.6491 1.6973 1.6973 1.7368 1.7368 1.8700 1.8700 1.9242 1.9242 1.9559 1.9559 1.9854 1.9854 2.1230 2.1230 2.1756 2.1756 2.4420 2.4420 3.0629 3.0629 3.3647 3.3647 3.4932 3.4932 3.5101 3.5101 3.7709 3.7709 4.3719 4.3719 9.5567 9.5567 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 0.9999 0.9999 0.4694 0.4694 0.0161 0.0161 0.0016 0.0016 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2601 0.1876 ( 9780 PWs) bands (ev): -21.2353 -21.2353 -21.2276 -21.2276 -17.2555 -17.2555 -17.2343 -17.2343 -17.1977 -17.1977 -17.1807 -17.1807 -17.1724 -17.1724 -17.1572 -17.1572 -15.1714 -15.1714 -15.0019 -15.0019 -14.7354 -14.7354 -14.6421 -14.6421 -14.5621 -14.5621 -14.5576 -14.5576 -13.3831 -13.3831 -7.3107 -7.3107 -7.2580 -7.2580 -5.3129 -5.3129 -5.1098 -5.1098 -4.9309 -4.9309 -4.8019 -4.8019 -3.7483 -3.7483 -3.6913 -3.6913 -2.7664 -2.7664 -2.2066 -2.2066 -2.1476 -2.1476 -2.1051 -2.1051 -2.0455 -2.0455 -2.0402 -2.0402 -1.9049 -1.9049 -1.8791 -1.8791 -1.8351 -1.8351 -1.6192 -1.6192 -1.4668 -1.4668 -1.4635 -1.4635 -1.1185 -1.1185 -1.1075 -1.1075 -0.9347 -0.9347 -0.7292 -0.7292 -0.7090 -0.7090 -0.6087 -0.6087 -0.2837 -0.2837 -0.2704 -0.2704 -0.1591 -0.1591 -0.0239 -0.0239 0.1179 0.1179 0.2427 0.2427 0.2912 0.2912 0.4165 0.4165 0.6024 0.6024 0.7139 0.7139 0.7654 0.7654 0.8289 0.8289 0.8332 0.8332 1.1049 1.1049 1.1705 1.1705 1.3427 1.3427 1.4261 1.4261 1.6179 1.6179 1.6550 1.6550 1.6904 1.6904 1.8303 1.8303 1.8647 1.8647 1.9007 1.9007 1.9619 1.9619 1.9984 1.9984 2.1605 2.1605 2.2677 2.2677 2.3031 2.3031 3.0007 3.0007 3.4003 3.4003 3.5208 3.5208 3.5467 3.5467 3.7792 3.7792 4.3565 4.3565 9.5547 9.7064 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 0.9423 0.9423 0.5656 0.5656 0.0846 0.0846 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2601 0.4846 ( 9735 PWs) bands (ev): -21.2382 -21.2382 -21.2241 -21.2241 -17.2572 -17.2572 -17.2413 -17.2413 -17.2145 -17.2145 -17.1932 -17.1932 -17.1537 -17.1537 -17.1418 -17.1418 -15.1649 -15.1649 -15.0012 -15.0012 -14.7476 -14.7476 -14.6210 -14.6210 -14.5857 -14.5857 -14.5463 -14.5463 -13.3803 -13.3803 -7.3315 -7.3315 -7.2470 -7.2470 -5.3353 -5.3353 -5.0996 -5.0996 -4.9258 -4.9258 -4.7752 -4.7752 -3.7440 -3.7440 -3.7072 -3.7072 -2.6546 -2.6546 -2.5000 -2.5000 -2.1480 -2.1480 -2.1212 -2.1212 -2.0830 -2.0830 -1.9889 -1.9889 -1.8640 -1.8640 -1.8280 -1.8280 -1.6508 -1.6508 -1.5779 -1.5779 -1.5285 -1.5285 -1.3126 -1.3126 -1.3001 -1.3001 -1.1138 -1.1138 -1.0207 -1.0207 -0.9201 -0.9201 -0.6787 -0.6787 -0.5124 -0.5124 -0.3018 -0.3018 -0.2374 -0.2374 -0.1799 -0.1799 0.0506 0.0506 0.0964 0.0964 0.1977 0.1977 0.3268 0.3268 0.5618 0.5618 0.6749 0.6749 0.7083 0.7083 0.7692 0.7692 0.8323 0.8323 0.9781 0.9781 1.0212 1.0212 1.1608 1.1608 1.2563 1.2563 1.4149 1.4149 1.5547 1.5547 1.5744 1.5744 1.7606 1.7606 1.8572 1.8572 1.8777 1.8777 1.9088 1.9088 1.9268 1.9268 1.9895 1.9895 2.1429 2.1429 2.1929 2.1929 2.4149 2.4149 3.0762 3.0762 3.2203 3.2203 3.4960 3.4960 3.5128 3.5128 3.9052 3.9052 4.3268 4.3268 9.5589 9.5589 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 0.9996 0.9996 0.6939 0.6939 0.3347 0.3347 0.0485 0.0485 0.0134 0.0134 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2601-0.4064 ( 9744 PWs) bands (ev): -21.2401 -21.2401 -21.2217 -21.2217 -17.2586 -17.2586 -17.2482 -17.2482 -17.2266 -17.2266 -17.1961 -17.1961 -17.1461 -17.1461 -17.1299 -17.1299 -15.1543 -15.1543 -15.0114 -15.0114 -14.7310 -14.7310 -14.6494 -14.6494 -14.5599 -14.5599 -14.5570 -14.5570 -13.3775 -13.3775 -7.3483 -7.3483 -7.2401 -7.2401 -5.3533 -5.3533 -5.0909 -5.0909 -4.9228 -4.9228 -4.7497 -4.7497 -3.7469 -3.7469 -3.7123 -3.7123 -2.7846 -2.7846 -2.2160 -2.2160 -2.1724 -2.1724 -2.1435 -2.1435 -2.0241 -2.0241 -1.9876 -1.9876 -1.9084 -1.9084 -1.8110 -1.8110 -1.7897 -1.7897 -1.7116 -1.7116 -1.5002 -1.5002 -1.3683 -1.3683 -1.1701 -1.1701 -1.1369 -1.1369 -1.0422 -1.0422 -1.0161 -1.0161 -0.7489 -0.7489 -0.3992 -0.3992 -0.2783 -0.2783 -0.2414 -0.2414 -0.1078 -0.1078 0.1455 0.1455 0.1642 0.1642 0.1805 0.1805 0.3002 0.3002 0.4427 0.4427 0.7331 0.7331 0.7674 0.7674 0.7832 0.7832 0.9823 0.9823 0.9837 0.9837 1.0438 1.0438 1.0579 1.0579 1.3835 1.3835 1.4185 1.4185 1.4635 1.4635 1.4969 1.4969 1.6934 1.6934 1.7698 1.7698 1.8484 1.8484 1.9007 1.9007 1.9688 1.9688 1.9845 1.9845 2.0930 2.0930 2.1517 2.1517 2.4995 2.4995 3.1255 3.1255 3.3235 3.3235 3.4660 3.4660 3.4783 3.4783 3.7624 3.7624 4.3869 4.3869 9.6562 9.6562 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 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1.8815 1.9532 1.9532 2.2371 2.2371 2.2604 2.2604 2.5119 2.5119 2.9651 2.9651 3.1659 3.1659 3.2135 3.2135 3.7736 3.7736 3.8785 3.8785 4.6721 4.6721 9.3581 9.3581 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 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-0.1700 -0.1700 -0.1413 -0.1413 -0.1268 -0.1268 -0.0332 -0.0332 0.3035 0.3035 0.3645 0.3645 0.4335 0.4335 0.6517 0.6517 0.7900 0.7900 0.8561 0.8561 0.9050 0.9050 0.9608 0.9608 1.0111 1.0111 1.0867 1.0867 1.2963 1.2963 1.4109 1.4109 1.4331 1.4331 1.4909 1.4909 1.5836 1.5836 1.6393 1.6393 1.7247 1.7247 1.8118 1.8118 1.8500 1.8500 1.9747 1.9747 2.2254 2.2254 2.2826 2.2826 2.5553 2.5553 2.9785 2.9785 3.1420 3.1420 3.1850 3.1850 3.7566 3.7566 3.8844 3.8844 4.6751 4.6751 9.5184 9.5184 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 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2.1517 2.4995 2.4995 3.1255 3.1255 3.3235 3.3235 3.4660 3.4660 3.4783 3.4783 3.7624 3.7624 4.3869 4.3869 9.6562 9.6562 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 0.9993 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-0.1268 -0.0332 -0.0332 0.3035 0.3035 0.3645 0.3645 0.4335 0.4335 0.6517 0.6517 0.7900 0.7900 0.8561 0.8561 0.9050 0.9050 0.9608 0.9608 1.0111 1.0111 1.0867 1.0867 1.2963 1.2963 1.4109 1.4109 1.4331 1.4331 1.4909 1.4909 1.5836 1.5836 1.6393 1.6393 1.7247 1.7247 1.8118 1.8118 1.8500 1.8500 1.9747 1.9747 2.2254 2.2254 2.2826 2.2826 2.5553 2.5553 2.9785 2.9785 3.1420 3.1420 3.1850 3.1850 3.7566 3.7566 3.8844 3.8844 4.6751 4.6751 9.5184 9.5184 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 0.9845 0.9845 0.7930 0.7930 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3035-0.2189 ( 9714 PWs) bands (ev): -21.2416 -21.2416 -21.2201 -21.2201 -17.2809 -17.2809 -17.2206 -17.2206 -17.2124 -17.2124 -17.2114 -17.2114 -17.1447 -17.1447 -17.1362 -17.1362 -15.2933 -15.2933 -14.7778 -14.7778 -14.6871 -14.6871 -14.6870 -14.6870 -14.6100 -14.6100 -14.6040 -14.6040 -13.3726 -13.3726 -7.3799 -7.3799 -7.1442 -7.1442 -5.3168 -5.3168 -5.3005 -5.3005 -4.7996 -4.7996 -4.7821 -4.7821 -3.8153 -3.8153 -3.6720 -3.6720 -2.8549 -2.8549 -2.8541 -2.8541 -2.5816 -2.5816 -2.2879 -2.2879 -2.2753 -2.2753 -2.0860 -2.0860 -1.8164 -1.8164 -1.5958 -1.5958 -1.5847 -1.5847 -1.3804 -1.3804 -1.0945 -1.0945 -1.0909 -1.0909 -0.9923 -0.9923 -0.8102 -0.8102 -0.7905 -0.7905 -0.6955 -0.6955 -0.3706 -0.3706 -0.3593 -0.3593 -0.2073 -0.2073 -0.1940 -0.1940 -0.1171 -0.1171 -0.0511 -0.0511 -0.0403 -0.0403 -0.0265 -0.0265 0.4091 0.4091 0.4151 0.4151 0.5449 0.5449 0.7317 0.7317 0.7369 0.7369 1.0055 1.0055 1.0126 1.0126 1.2484 1.2484 1.2960 1.2960 1.3053 1.3053 1.3136 1.3136 1.3327 1.3327 1.3521 1.3521 1.3947 1.3947 1.4476 1.4476 1.6732 1.6732 1.7150 1.7150 1.7610 1.7610 1.8239 1.8239 2.3269 2.3269 2.3323 2.3323 2.6007 2.6007 2.8797 2.8797 3.0869 3.0869 3.1101 3.1101 3.8939 3.8939 3.9037 3.9037 4.9139 4.9139 9.6692 9.6694 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 0.9996 0.9996 0.9631 0.9631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.8683 ev ! total energy = -710.15435615 Ry Harris-Foulkes estimate = -710.15435616 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -303.73700568 Ry hartree contribution = 225.46340727 Ry xc contribution = -211.32669575 Ry ewald contribution = -420.55197758 Ry smearing contrib. (-TS) = -0.00208441 Ry convergence has been achieved in 54 iterations Writing output data file Fe3S2O15.save init_run : 8.91s CPU 9.14s WALL ( 1 calls) electrons : 1103.28s CPU 1114.48s WALL ( 1 calls) Called by init_run: wfcinit : 8.42s CPU 8.55s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 927.49s CPU 936.62s WALL ( 54 calls) sum_band : 167.77s CPU 169.79s WALL ( 54 calls) v_of_rho : 0.61s CPU 0.60s WALL ( 55 calls) v_h : 0.05s CPU 0.05s WALL ( 55 calls) v_xc : 0.56s CPU 0.55s WALL ( 55 calls) newd : 6.67s CPU 6.70s WALL ( 55 calls) mix_rho : 0.46s CPU 0.48s WALL ( 54 calls) Called by c_bands: init_us_2 : 1.79s CPU 1.84s WALL ( 3924 calls) cegterg : 904.39s CPU 912.77s WALL ( 1944 calls) Called by sum_band: sum_band:bec : 16.37s CPU 16.44s WALL ( 1944 calls) addusdens : 4.80s CPU 4.82s WALL ( 54 calls) Called by *egterg: h_psi : 590.33s CPU 598.51s WALL ( 5433 calls) s_psi : 59.10s CPU 58.92s WALL ( 5433 calls) g_psi : 0.66s CPU 0.58s WALL ( 3453 calls) cdiaghg : 172.85s CPU 173.22s WALL ( 5397 calls) cegterg:over : 33.48s CPU 33.68s WALL ( 3453 calls) cegterg:upda : 16.94s CPU 16.96s WALL ( 3453 calls) cegterg:last : 11.08s CPU 11.05s WALL ( 1944 calls) cdiaghg:chol : 7.44s CPU 7.47s WALL ( 5397 calls) cdiaghg:inve : 5.88s CPU 5.95s WALL ( 5397 calls) cdiaghg:para : 12.14s CPU 12.08s WALL ( 10794 calls) Called by h_psi: h_psi:vloc : 487.29s CPU 495.30s WALL ( 5433 calls) h_psi:vnl : 101.80s CPU 101.95s WALL ( 5433 calls) add_vuspsi : 50.40s CPU 50.51s WALL ( 5433 calls) General routines calbec : 75.14s CPU 75.21s WALL ( 7377 calls) fft : 1.48s CPU 1.50s WALL ( 1689 calls) ffts : 0.16s CPU 0.16s WALL ( 436 calls) fftw : 571.00s CPU 579.92s WALL ( 3111856 calls) interpolate : 0.57s CPU 0.57s WALL ( 436 calls) Parallel routines fft_scatter : 380.66s CPU 386.98s WALL ( 3113981 calls) PWSCF : 18m47.74s CPU 19m 3.00s WALL This run was terminated on: 17:38: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=