Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:17:56 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 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 40 40 10 2527 2475 347 Max 41 41 11 2536 2494 357 Sum 2931 2903 791 182249 178997 25553 bravais-lattice index = 14 lattice parameter (alat) = 12.6612 a.u. unit-cell volume = 1850.4144 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.661164 celldm(2)= 0.708955 celldm(3)= 1.294030 celldm(4)= 0.111469 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.708955 0.000000 ) a(3) = ( 0.000000 0.144244 1.285965 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.410526 -0.158216 ) b(3) = ( 0.000000 0.000000 0.777626 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Co 17.00 58.93320 Co( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 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= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2592086), wk = 0.0333333 k( 3) = ( 0.0000000 0.2821053 -0.0316432), wk = 0.0333333 k( 4) = ( 0.0000000 0.2821053 0.2275655), wk = 0.0333333 k( 5) = ( 0.0000000 0.2821053 -0.2908518), wk = 0.0333333 k( 6) = ( 0.0000000 0.5642105 -0.0632864), wk = 0.0333333 k( 7) = ( 0.0000000 0.5642105 0.1959223), wk = 0.0333333 k( 8) = ( 0.0000000 0.5642105 -0.3224950), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2592086), wk = 0.0333333 k( 11) = ( 0.2500000 0.2821053 -0.0316432), wk = 0.0333333 k( 12) = ( 0.2500000 0.2821053 0.2275655), wk = 0.0333333 k( 13) = ( 0.2500000 0.2821053 -0.2908518), wk = 0.0333333 k( 14) = ( 0.2500000 0.5642105 -0.0632864), wk = 0.0333333 k( 15) = ( 0.2500000 0.5642105 0.1959223), wk = 0.0333333 k( 16) = ( 0.2500000 0.5642105 -0.3224950), wk = 0.0333333 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2592086), wk = 0.0333333 k( 19) = ( -0.5000000 0.2821053 -0.0316432), wk = 0.0333333 k( 20) = ( -0.5000000 0.2821053 0.2275655), wk = 0.0333333 k( 21) = ( -0.5000000 0.2821053 -0.2908518), wk = 0.0333333 k( 22) = ( -0.5000000 0.5642105 -0.0632864), wk = 0.0333333 k( 23) = ( -0.5000000 0.5642105 0.1959223), wk = 0.0333333 k( 24) = ( -0.5000000 0.5642105 -0.3224950), wk = 0.0333333 k( 25) = ( 0.2500000 -0.0000000 -0.2592086), wk = 0.0333333 k( 26) = ( 0.2500000 -0.2821053 0.0316432), wk = 0.0333333 k( 27) = ( 0.2500000 -0.2821053 -0.2275655), wk = 0.0333333 k( 28) = ( 0.2500000 -0.2821053 0.2908518), wk = 0.0333333 k( 29) = ( 0.2500000 -0.5642105 0.0632864), wk = 0.0333333 k( 30) = ( 0.2500000 -0.5642105 -0.1959223), wk = 0.0333333 k( 31) = ( 0.2500000 -0.5642105 0.3224950), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0333333 k( 11) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0333333 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0333333 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0333333 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 k( 25) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0333333 k( 26) = ( 0.2500000 -0.2000000 0.0000000), wk = 0.0333333 k( 27) = ( 0.2500000 -0.2000000 -0.3333333), wk = 0.0333333 k( 28) = ( 0.2500000 -0.2000000 0.3333333), wk = 0.0333333 k( 29) = ( 0.2500000 -0.4000000 -0.0000000), wk = 0.0333333 k( 30) = ( 0.2500000 -0.4000000 -0.3333333), wk = 0.0333333 k( 31) = ( 0.2500000 -0.4000000 0.3333333), wk = 0.0333333 Dense grid: 182249 G-vectors FFT dimensions: ( 75, 54, 96) Smooth grid: 178997 G-vectors FFT dimensions: ( 75, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 644, 112) NL pseudopotentials 1.22 Mb ( 322, 248) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2535) G-vector shells 0.02 Mb ( 2451) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.40 Mb ( 644, 448) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.85 Mb ( 248, 2, 112) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 93.99935, renormalised to 94.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 81.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 45.1 secs total energy = -858.59338638 Ry Harris-Foulkes estimate = -863.33133322 Ry estimated scf accuracy < 5.87261164 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-03, avg # of iterations = 5.0 total cpu time spent up to now is 81.0 secs total energy = -850.71861206 Ry Harris-Foulkes estimate = -877.53328334 Ry estimated scf accuracy < 130.13813376 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-03, avg # of iterations = 7.3 total cpu time spent up to now is 122.1 secs total energy = -861.85889081 Ry Harris-Foulkes estimate = -862.75500837 Ry estimated scf accuracy < 2.97117834 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 1.5 total cpu time spent up to now is 140.1 secs total energy = -861.78044135 Ry Harris-Foulkes estimate = -862.10821673 Ry estimated scf accuracy < 7.75493935 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 1.0 total cpu time spent up to now is 157.1 secs total energy = -861.84800937 Ry Harris-Foulkes estimate = -862.34081902 Ry estimated scf accuracy < 11.74815662 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 1.5 total cpu time spent up to now is 174.7 secs total energy = -862.15272159 Ry Harris-Foulkes estimate = -862.09174308 Ry estimated scf accuracy < 2.87567372 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 191.6 secs total energy = -862.15741713 Ry Harris-Foulkes estimate = -862.19498453 Ry estimated scf accuracy < 4.42418335 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-03, avg # of iterations = 1.4 total cpu time spent up to now is 209.7 secs total energy = -862.06293474 Ry Harris-Foulkes estimate = -862.18760225 Ry estimated scf accuracy < 4.56009445 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 226.7 secs total energy = -862.09323028 Ry Harris-Foulkes estimate = -862.13808125 Ry estimated scf accuracy < 2.11236218 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 1.2 total cpu time spent up to now is 244.0 secs total energy = -862.11203686 Ry Harris-Foulkes estimate = -862.13717164 Ry estimated scf accuracy < 0.78157239 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 3.5 total cpu time spent up to now is 264.2 secs total energy = -862.12157970 Ry Harris-Foulkes estimate = -862.17071437 Ry estimated scf accuracy < 2.06972672 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 1.1 total cpu time spent up to now is 281.5 secs total energy = -862.10593218 Ry Harris-Foulkes estimate = -862.15070352 Ry estimated scf accuracy < 0.29968413 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 2.2 total cpu time spent up to now is 299.9 secs total energy = -862.10909596 Ry Harris-Foulkes estimate = -862.13047918 Ry estimated scf accuracy < 0.29344879 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 317.1 secs total energy = -862.05379085 Ry Harris-Foulkes estimate = -862.19833261 Ry estimated scf accuracy < 7.47796891 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 333.8 secs total energy = -862.09395640 Ry Harris-Foulkes estimate = -862.11846691 Ry estimated scf accuracy < 0.17225476 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 350.6 secs total energy = -862.08217777 Ry Harris-Foulkes estimate = -862.12307538 Ry estimated scf accuracy < 0.88188154 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.7 total cpu time spent up to now is 369.1 secs total energy = -862.07187240 Ry Harris-Foulkes estimate = -862.13882228 Ry estimated scf accuracy < 2.46746882 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 385.6 secs total energy = -862.10145646 Ry Harris-Foulkes estimate = -862.11469217 Ry estimated scf accuracy < 1.06346017 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 403.7 secs total energy = -862.10155791 Ry Harris-Foulkes estimate = -862.11593030 Ry estimated scf accuracy < 0.28593465 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.2 total cpu time spent up to now is 427.6 secs total energy = -862.10663586 Ry Harris-Foulkes estimate = -862.11064955 Ry estimated scf accuracy < 0.28840326 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 444.4 secs total energy = -862.10745983 Ry Harris-Foulkes estimate = -862.10999878 Ry estimated scf accuracy < 0.10371819 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.2 total cpu time spent up to now is 461.4 secs total energy = -862.10807674 Ry Harris-Foulkes estimate = -862.10914936 Ry estimated scf accuracy < 0.02219657 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.36E-05, avg # of iterations = 2.6 total cpu time spent up to now is 479.4 secs total energy = -862.10782027 Ry Harris-Foulkes estimate = -862.10921448 Ry estimated scf accuracy < 0.02027455 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 495.7 secs total energy = -862.10745362 Ry Harris-Foulkes estimate = -862.10952543 Ry estimated scf accuracy < 0.16934860 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 512.5 secs total energy = -862.10809948 Ry Harris-Foulkes estimate = -862.10939464 Ry estimated scf accuracy < 0.01144299 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 2.5 total cpu time spent up to now is 530.1 secs total energy = -862.10805778 Ry Harris-Foulkes estimate = -862.10939848 Ry estimated scf accuracy < 0.04642310 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 1.0 total cpu time spent up to now is 546.4 secs total energy = -862.10861050 Ry Harris-Foulkes estimate = -862.10895068 Ry estimated scf accuracy < 0.02057608 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 1.0 total cpu time spent up to now is 562.5 secs total energy = -862.10874365 Ry Harris-Foulkes estimate = -862.10878472 Ry estimated scf accuracy < 0.00065716 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 3.6 total cpu time spent up to now is 581.0 secs total energy = -862.10874249 Ry Harris-Foulkes estimate = -862.10877965 Ry estimated scf accuracy < 0.00222639 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 1.0 total cpu time spent up to now is 597.2 secs total energy = -862.10875368 Ry Harris-Foulkes estimate = -862.10876752 Ry estimated scf accuracy < 0.00005877 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 3.0 total cpu time spent up to now is 616.3 secs total energy = -862.10871794 Ry Harris-Foulkes estimate = -862.10880535 Ry estimated scf accuracy < 0.00379695 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 1.9 total cpu time spent up to now is 633.8 secs total energy = -862.10874272 Ry Harris-Foulkes estimate = -862.10879145 Ry estimated scf accuracy < 0.00086281 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 651.6 secs total energy = -862.10876286 Ry Harris-Foulkes estimate = -862.10877244 Ry estimated scf accuracy < 0.00048081 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 670.4 secs total energy = -862.10876587 Ry Harris-Foulkes estimate = -862.10876857 Ry estimated scf accuracy < 0.00003951 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 687.9 secs total energy = -862.10876690 Ry Harris-Foulkes estimate = -862.10876753 Ry estimated scf accuracy < 0.00001457 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 705.6 secs total energy = -862.10876629 Ry Harris-Foulkes estimate = -862.10876833 Ry estimated scf accuracy < 0.00007721 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 722.8 secs total energy = -862.10876560 Ry Harris-Foulkes estimate = -862.10876864 Ry estimated scf accuracy < 0.00020498 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.4 total cpu time spent up to now is 740.3 secs total energy = -862.10876622 Ry Harris-Foulkes estimate = -862.10876830 Ry estimated scf accuracy < 0.00003760 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 757.8 secs total energy = -862.10876548 Ry Harris-Foulkes estimate = -862.10876922 Ry estimated scf accuracy < 0.00031703 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 775.4 secs total energy = -862.10876704 Ry Harris-Foulkes estimate = -862.10876799 Ry estimated scf accuracy < 0.00000980 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 793.0 secs total energy = -862.10876744 Ry Harris-Foulkes estimate = -862.10876757 Ry estimated scf accuracy < 0.00000084 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-10, avg # of iterations = 1.0 total cpu time spent up to now is 811.2 secs total energy = -862.10876745 Ry Harris-Foulkes estimate = -862.10876756 Ry estimated scf accuracy < 0.00000399 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-10, avg # of iterations = 1.0 total cpu time spent up to now is 829.0 secs total energy = -862.10876747 Ry Harris-Foulkes estimate = -862.10876755 Ry estimated scf accuracy < 0.00000463 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-10, avg # of iterations = 1.0 total cpu time spent up to now is 846.8 secs total energy = -862.10876748 Ry Harris-Foulkes estimate = -862.10876751 Ry estimated scf accuracy < 0.00000010 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 872.3 secs total energy = -862.10876742 Ry Harris-Foulkes estimate = -862.10876757 Ry estimated scf accuracy < 0.00000546 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 891.6 secs total energy = -862.10876742 Ry Harris-Foulkes estimate = -862.10876759 Ry estimated scf accuracy < 0.00000779 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 909.6 secs total energy = -862.10876749 Ry Harris-Foulkes estimate = -862.10876751 Ry estimated scf accuracy < 0.00000036 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 927.2 secs total energy = -862.10876750 Ry Harris-Foulkes estimate = -862.10876751 Ry estimated scf accuracy < 0.00000017 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 945.0 secs total energy = -862.10876749 Ry Harris-Foulkes estimate = -862.10876751 Ry estimated scf accuracy < 0.00000074 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 962.9 secs total energy = -862.10876750 Ry Harris-Foulkes estimate = -862.10876751 Ry estimated scf accuracy < 0.00000053 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 980.7 secs total energy = -862.10876750 Ry Harris-Foulkes estimate = -862.10876751 Ry estimated scf accuracy < 0.00000002 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 1.0 total cpu time spent up to now is 998.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22345 PWs) bands (ev): -91.0221 -91.0221 -91.0200 -91.0200 -56.7584 -56.7584 -56.7561 -56.7561 -55.1217 -55.1217 -55.1184 -55.1184 -54.8756 -54.8756 -54.8743 -54.8743 -24.2613 -24.2613 -24.2212 -24.2212 -20.6160 -20.6160 -20.5344 -20.5344 -19.3768 -19.3768 -19.2407 -19.2407 -18.9626 -18.9626 -18.9474 -18.9474 -9.6360 -9.6360 -9.2354 -9.2354 -6.7767 -6.7767 -6.6566 -6.6566 -6.5828 -6.5828 -6.3160 -6.3160 -6.2273 -6.2273 -6.1154 -6.1154 -4.4329 -4.4329 -4.3027 -4.3027 -4.2434 -4.2434 -4.0436 -4.0436 -3.5645 -3.5645 -3.2911 -3.2911 -2.9367 -2.9367 -2.3533 -2.3533 -2.2940 -2.2940 -2.1377 -2.1377 -1.4029 -1.4029 -1.1544 -1.1544 -1.0343 -1.0343 -0.9564 -0.9564 -0.5879 -0.5879 -0.5809 -0.5809 -0.5648 -0.5648 -0.4894 -0.4894 -0.4448 -0.4448 -0.3488 -0.3488 -0.3317 -0.3317 -0.2904 -0.2904 -0.2816 -0.2816 -0.2051 -0.2051 -0.1679 -0.1679 0.0764 0.0764 1.6290 1.6290 3.5919 3.5919 3.8213 3.8213 5.6838 5.6838 7.0093 7.0093 7.2362 7.2362 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 0.9999 0.9999 0.9998 0.9998 0.9961 0.9961 0.9925 0.9925 0.3260 0.3260 0.0304 0.0304 0.0000 0.0000 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 0.2592 ( 22337 PWs) bands (ev): -91.0221 -91.0221 -91.0200 -91.0200 -56.7584 -56.7584 -56.7561 -56.7561 -55.1217 -55.1217 -55.1184 -55.1184 -54.8756 -54.8756 -54.8743 -54.8743 -24.2562 -24.2562 -24.2265 -24.2265 -20.5988 -20.5988 -20.5517 -20.5517 -19.3766 -19.3766 -19.2410 -19.2410 -18.9628 -18.9628 -18.9471 -18.9471 -9.5500 -9.5500 -9.3385 -9.3385 -6.7351 -6.7351 -6.6768 -6.6768 -6.5595 -6.5595 -6.3348 -6.3348 -6.2070 -6.2070 -6.1342 -6.1342 -4.5753 -4.5753 -4.2048 -4.2048 -4.1597 -4.1597 -4.1132 -4.1132 -3.4470 -3.4470 -3.2814 -3.2814 -3.0451 -3.0451 -2.3899 -2.3899 -2.2981 -2.2981 -2.1069 -2.1069 -1.4182 -1.4182 -1.1507 -1.1507 -1.0177 -1.0177 -0.8927 -0.8927 -0.6911 -0.6911 -0.5814 -0.5814 -0.5748 -0.5748 -0.4906 -0.4906 -0.4416 -0.4416 -0.3924 -0.3924 -0.3070 -0.3070 -0.2902 -0.2902 -0.2666 -0.2666 -0.1927 -0.1927 -0.1363 -0.1363 0.0835 0.0835 1.6900 1.6900 3.5801 3.5801 3.8112 3.8112 5.5774 5.5774 6.5911 6.5911 7.6675 7.6676 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 0.9988 0.9988 0.9960 0.9960 0.9778 0.9778 0.1628 0.1628 0.0031 0.0031 0.0000 0.0000 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 0.2821-0.0316 ( 22316 PWs) bands (ev): -91.0220 -91.0220 -91.0199 -91.0199 -56.7584 -56.7584 -56.7560 -56.7560 -55.1217 -55.1217 -55.1184 -55.1184 -54.8756 -54.8756 -54.8743 -54.8743 -24.2557 -24.2557 -24.2158 -24.2158 -20.6109 -20.6109 -20.5295 -20.5295 -19.3752 -19.3752 -19.2401 -19.2401 -18.9896 -18.9896 -18.9731 -18.9731 -9.6216 -9.6216 -9.2236 -9.2236 -6.7474 -6.7474 -6.6257 -6.6257 -6.5847 -6.5847 -6.3402 -6.3402 -6.1525 -6.1525 -6.0574 -6.0574 -4.4489 -4.4489 -4.3382 -4.3382 -4.2128 -4.2128 -4.0158 -4.0158 -3.5264 -3.5264 -3.3247 -3.3247 -2.9268 -2.9268 -2.4868 -2.4868 -2.3157 -2.3157 -2.2684 -2.2684 -1.3896 -1.3896 -1.1558 -1.1558 -1.0799 -1.0799 -0.9761 -0.9761 -0.6837 -0.6837 -0.5561 -0.5561 -0.4781 -0.4781 -0.4543 -0.4543 -0.4329 -0.4329 -0.3219 -0.3219 -0.2877 -0.2877 -0.2755 -0.2755 -0.2338 -0.2338 -0.1975 -0.1975 -0.1676 -0.1676 0.0820 0.0820 1.7615 1.7615 3.7558 3.7558 3.9566 3.9566 4.9438 4.9438 6.8217 6.8217 6.9887 6.9887 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 0.9996 0.9996 0.9952 0.9952 0.9884 0.9884 0.7993 0.7993 0.2160 0.2160 0.0298 0.0298 0.0000 0.0000 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 0.2821 0.2276 ( 22353 PWs) bands (ev): -91.0222 -91.0222 -91.0200 -91.0200 -56.7584 -56.7584 -56.7561 -56.7561 -55.1217 -55.1217 -55.1184 -55.1184 -54.8756 -54.8756 -54.8743 -54.8743 -24.2506 -24.2506 -24.2211 -24.2211 -20.5938 -20.5938 -20.5467 -20.5467 -19.3749 -19.3749 -19.2404 -19.2404 -18.9898 -18.9898 -18.9728 -18.9728 -9.5392 -9.5392 -9.3224 -9.3224 -6.7127 -6.7127 -6.6390 -6.6390 -6.5763 -6.5763 -6.3379 -6.3379 -6.1315 -6.1315 -6.0773 -6.0773 -4.6232 -4.6232 -4.1722 -4.1722 -4.1623 -4.1623 -4.1039 -4.1039 -3.4114 -3.4114 -3.3100 -3.3100 -3.0118 -3.0118 -2.5273 -2.5273 -2.3207 -2.3207 -2.2461 -2.2461 -1.4128 -1.4128 -1.1450 -1.1450 -1.0175 -1.0175 -0.9485 -0.9485 -0.8076 -0.8076 -0.5556 -0.5556 -0.4713 -0.4713 -0.4490 -0.4490 -0.4326 -0.4326 -0.3260 -0.3260 -0.2911 -0.2911 -0.2867 -0.2867 -0.2328 -0.2328 -0.1805 -0.1805 -0.1428 -0.1428 0.0898 0.0898 1.8078 1.8078 3.7525 3.7525 3.9449 3.9449 4.9356 4.9356 6.4125 6.4125 6.9807 6.9807 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 0.9997 0.9997 0.9963 0.9963 0.9949 0.9949 0.7868 0.7868 0.0733 0.0733 0.0049 0.0049 0.0000 0.0000 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 0.2821-0.2909 ( 22336 PWs) bands (ev): -91.0221 -91.0221 -91.0200 -91.0200 -56.7584 -56.7584 -56.7561 -56.7561 -55.1217 -55.1217 -55.1184 -55.1184 -54.8756 -54.8756 -54.8743 -54.8743 -24.2506 -24.2506 -24.2211 -24.2211 -20.5938 -20.5938 -20.5467 -20.5467 -19.3749 -19.3749 -19.2404 -19.2404 -18.9898 -18.9898 -18.9728 -18.9728 -9.5337 -9.5337 -9.3288 -9.3288 -6.6970 -6.6970 -6.6527 -6.6527 -6.5649 -6.5649 -6.3535 -6.3535 -6.1380 -6.1380 -6.0718 -6.0718 -4.6044 -4.6044 -4.1885 -4.1885 -4.1849 -4.1849 -4.0678 -4.0678 -3.4173 -3.4173 -3.3135 -3.3135 -3.0319 -3.0319 -2.5042 -2.5042 -2.3193 -2.3193 -2.2553 -2.2553 -1.4134 -1.4134 -1.1398 -1.1398 -1.0333 -1.0333 -0.9585 -0.9585 -0.7725 -0.7725 -0.5558 -0.5558 -0.4722 -0.4722 -0.4477 -0.4477 -0.4349 -0.4349 -0.3340 -0.3340 -0.2925 -0.2925 -0.2888 -0.2888 -0.2339 -0.2339 -0.1774 -0.1774 -0.1473 -0.1473 0.0937 0.0937 1.8204 1.8204 3.7389 3.7389 3.9454 3.9454 4.9387 4.9387 6.3586 6.3586 6.9782 6.9782 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 0.9998 0.9998 0.9966 0.9966 0.9956 0.9956 0.7996 0.7996 0.0593 0.0593 0.0068 0.0068 0.0000 0.0000 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 0.5642-0.0633 ( 22357 PWs) bands (ev): -91.0222 -91.0222 -91.0200 -91.0200 -56.7584 -56.7584 -56.7561 -56.7561 -55.1217 -55.1217 -55.1184 -55.1184 -54.8756 -54.8756 -54.8743 -54.8743 -24.2467 -24.2467 -24.2071 -24.2071 -20.6024 -20.6024 -20.5212 -20.5212 -19.3725 -19.3725 -19.2392 -19.2392 -19.0334 -19.0334 -19.0148 -19.0148 -9.5991 -9.5991 -9.2054 -9.2054 -6.7121 -6.7121 -6.5925 -6.5925 -6.5879 -6.5879 -6.3798 -6.3798 -6.0111 -6.0111 -5.9437 -5.9437 -4.4749 -4.4749 -4.3921 -4.3921 -4.1062 -4.1062 -3.9232 -3.9232 -3.4653 -3.4653 -3.3702 -3.3702 -3.0041 -3.0041 -2.6641 -2.6641 -2.5585 -2.5585 -2.3434 -2.3434 -1.3751 -1.3751 -1.2051 -1.2051 -1.1573 -1.1573 -0.9545 -0.9545 -0.8608 -0.8608 -0.5351 -0.5351 -0.4741 -0.4741 -0.4008 -0.4008 -0.3149 -0.3149 -0.3040 -0.3040 -0.2501 -0.2501 -0.2285 -0.2285 -0.1762 -0.1762 -0.1406 -0.1406 -0.0528 -0.0528 0.0938 0.0938 2.1556 2.1556 3.5665 3.5665 4.2342 4.2342 4.3584 4.3584 5.7168 5.7168 7.3775 7.3775 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 0.9994 0.9994 0.9986 0.9986 0.9292 0.9292 0.7293 0.7293 0.0544 0.0544 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 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 0.5642 0.1959 ( 22361 PWs) bands (ev): -91.0222 -91.0222 -91.0201 -91.0201 -56.7584 -56.7584 -56.7561 -56.7561 -55.1217 -55.1217 -55.1184 -55.1184 -54.8756 -54.8756 -54.8743 -54.8743 -24.2416 -24.2416 -24.2124 -24.2124 -20.5853 -20.5853 -20.5383 -20.5383 -19.3722 -19.3722 -19.2395 -19.2395 -19.0336 -19.0336 -19.0145 -19.0145 -9.5169 -9.5169 -9.3037 -9.3037 -6.6755 -6.6755 -6.6068 -6.6068 -6.5929 -6.5929 -6.3587 -6.3587 -5.9922 -5.9922 -5.9622 -5.9622 -4.6746 -4.6746 -4.2095 -4.2095 -4.0631 -4.0631 -4.0093 -4.0093 -3.3605 -3.3605 -3.3453 -3.3453 -3.0395 -3.0395 -2.7266 -2.7266 -2.5524 -2.5524 -2.3494 -2.3494 -1.4065 -1.4065 -1.1363 -1.1363 -1.1324 -1.1324 -0.9656 -0.9656 -0.9361 -0.9361 -0.5323 -0.5323 -0.4714 -0.4714 -0.3991 -0.3991 -0.3074 -0.3074 -0.2961 -0.2961 -0.2535 -0.2535 -0.2336 -0.2336 -0.1849 -0.1849 -0.1284 -0.1284 -0.0621 -0.0621 0.1123 0.1123 2.1888 2.1888 3.5612 3.5612 4.2334 4.2334 4.3446 4.3446 5.7107 5.7107 7.0017 7.0017 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 0.9989 0.9989 0.9974 0.9974 0.9441 0.9441 0.7971 0.7971 0.0985 0.0985 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 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 0.5642-0.3225 ( 22368 PWs) bands (ev): -91.0222 -91.0222 -91.0201 -91.0201 -56.7585 -56.7585 -56.7561 -56.7561 -55.1217 -55.1217 -55.1184 -55.1184 -54.8756 -54.8756 -54.8743 -54.8743 -24.2416 -24.2416 -24.2124 -24.2124 -20.5853 -20.5853 -20.5383 -20.5383 -19.3722 -19.3722 -19.2395 -19.2395 -19.0336 -19.0336 -19.0146 -19.0146 -9.5136 -9.5136 -9.3076 -9.3076 -6.6644 -6.6644 -6.6169 -6.6169 -6.5865 -6.5865 -6.3677 -6.3677 -5.9993 -5.9993 -5.9552 -5.9552 -4.6651 -4.6651 -4.2153 -4.2153 -4.0875 -4.0875 -3.9785 -3.9785 -3.3606 -3.3606 -3.3456 -3.3456 -3.0646 -3.0646 -2.7073 -2.7073 -2.5550 -2.5550 -2.3485 -2.3485 -1.4070 -1.4070 -1.1523 -1.1523 -1.1332 -1.1332 -0.9544 -0.9544 -0.9259 -0.9259 -0.5330 -0.5330 -0.4718 -0.4718 -0.3996 -0.3996 -0.3100 -0.3100 -0.2973 -0.2973 -0.2516 -0.2516 -0.2321 -0.2321 -0.1891 -0.1891 -0.1301 -0.1301 -0.0650 -0.0650 0.1169 0.1169 2.2024 2.2024 3.5501 3.5501 4.2286 4.2286 4.3438 4.3438 5.7124 5.7124 6.9209 6.9209 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 0.9991 0.9991 0.9976 0.9976 0.9364 0.9364 0.7786 0.7786 0.1298 0.1298 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 k = 0.2500-0.0000-0.0000 ( 22378 PWs) bands (ev): -91.0223 -91.0223 -91.0202 -91.0202 -56.7582 -56.7582 -56.7564 -56.7564 -55.1213 -55.1213 -55.1189 -55.1189 -54.8755 -54.8755 -54.8745 -54.8745 -24.2554 -24.2554 -24.2270 -24.2270 -20.6047 -20.6047 -20.5471 -20.5471 -19.3569 -19.3569 -19.2608 -19.2608 -18.9601 -18.9601 -18.9492 -18.9492 -9.5800 -9.5800 -9.2971 -9.2971 -6.7580 -6.7580 -6.6837 -6.6837 -6.5251 -6.5251 -6.3511 -6.3511 -6.2043 -6.2043 -6.1286 -6.1286 -4.4273 -4.4273 -4.3429 -4.3429 -4.2033 -4.2033 -4.0646 -4.0646 -3.5449 -3.5449 -3.3900 -3.3900 -2.7899 -2.7899 -2.3723 -2.3723 -2.3185 -2.3185 -2.1663 -2.1663 -1.4091 -1.4091 -1.2738 -1.2738 -0.9507 -0.9507 -0.8257 -0.8257 -0.6856 -0.6856 -0.5615 -0.5615 -0.5195 -0.5195 -0.4419 -0.4419 -0.4262 -0.4262 -0.3970 -0.3970 -0.3318 -0.3318 -0.2969 -0.2969 -0.2731 -0.2731 -0.2266 -0.2266 -0.1840 -0.1840 -0.0691 -0.0691 1.7874 1.7874 2.8910 2.8910 4.6320 4.6320 6.0594 6.0594 6.8164 6.8164 7.2470 7.2470 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 0.9998 0.9998 0.9976 0.9976 0.9861 0.9861 0.7007 0.7007 0.0929 0.0929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2592 ( 22362 PWs) bands (ev): -91.0222 -91.0222 -91.0201 -91.0201 -56.7581 -56.7581 -56.7564 -56.7564 -55.1213 -55.1213 -55.1189 -55.1189 -54.8755 -54.8755 -54.8745 -54.8745 -24.2518 -24.2518 -24.2308 -24.2308 -20.5926 -20.5926 -20.5593 -20.5593 -19.3566 -19.3566 -19.2609 -19.2609 -18.9602 -18.9602 -18.9491 -18.9491 -9.5190 -9.5190 -9.3694 -9.3694 -6.7239 -6.7239 -6.6856 -6.6856 -6.5153 -6.5153 -6.3616 -6.3616 -6.1938 -6.1938 -6.1428 -6.1428 -4.5401 -4.5401 -4.2729 -4.2729 -4.1650 -4.1650 -4.1037 -4.1037 -3.4880 -3.4880 -3.4120 -3.4120 -2.8130 -2.8130 -2.3600 -2.3600 -2.3402 -2.3402 -2.1446 -2.1446 -1.4174 -1.4174 -1.2612 -1.2612 -0.9004 -0.9004 -0.8268 -0.8268 -0.7462 -0.7462 -0.5572 -0.5572 -0.5318 -0.5318 -0.4554 -0.4554 -0.4281 -0.4281 -0.4030 -0.4030 -0.3193 -0.3193 -0.3018 -0.3018 -0.2678 -0.2678 -0.2203 -0.2203 -0.1676 -0.1676 -0.0599 -0.0599 1.8263 1.8263 2.8892 2.8892 4.5623 4.5623 6.0294 6.0294 6.7516 6.7516 6.9047 6.9047 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 0.9995 0.9995 0.9983 0.9983 0.9798 0.9798 0.5963 0.5963 0.0298 0.0298 0.0000 0.0000 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 0.2821-0.0316 ( 22369 PWs) bands (ev): -91.0222 -91.0222 -91.0201 -91.0201 -56.7582 -56.7582 -56.7564 -56.7564 -55.1213 -55.1213 -55.1188 -55.1188 -54.8754 -54.8754 -54.8745 -54.8745 -24.2499 -24.2499 -24.2217 -24.2217 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9977 0.9977 0.9922 0.9922 0.9736 0.9736 0.5798 0.5798 0.0842 0.0842 0.0000 0.0000 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 0.2821 0.2276 ( 22353 PWs) bands (ev): -91.0222 -91.0222 -91.0201 -91.0201 -56.7582 -56.7582 -56.7564 -56.7564 -55.1213 -55.1213 -55.1188 -55.1188 -54.8754 -54.8754 -54.8745 -54.8745 -24.2463 -24.2463 -24.2254 -24.2254 -20.5875 -20.5875 -20.5543 -20.5543 -19.3551 -19.3551 -19.2601 -19.2601 -18.9870 -18.9870 -18.9750 -18.9750 -9.5075 -9.5075 -9.3543 -9.3543 -6.7001 -6.7001 -6.6555 -6.6555 -6.5249 -6.5249 -6.3650 -6.3650 -6.1228 -6.1228 -6.0846 -6.0846 -4.5794 -4.5794 -4.2786 -4.2786 -4.1386 -4.1386 -4.0829 -4.0829 -3.4737 -3.4737 -3.4044 -3.4044 -2.8157 -2.8157 -2.4753 -2.4753 -2.3833 -2.3833 -2.2735 -2.2735 -1.4102 -1.4102 -1.2504 -1.2504 -0.9656 -0.9656 -0.8531 -0.8531 -0.8163 -0.8163 -0.5119 -0.5119 -0.4507 -0.4507 -0.4333 -0.4333 -0.4027 -0.4027 -0.3385 -0.3385 -0.3044 -0.3044 -0.2829 -0.2829 -0.2562 -0.2562 -0.2089 -0.2089 -0.1741 -0.1741 -0.0493 -0.0493 1.9534 1.9534 3.0363 3.0363 4.7680 4.7680 5.1386 5.1386 6.4279 6.4279 6.8743 6.8743 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 0.9999 0.9999 0.9986 0.9986 0.9932 0.9932 0.9537 0.9537 0.3897 0.3897 0.0471 0.0471 0.0000 0.0000 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 0.2821-0.2909 ( 22344 PWs) bands (ev): -91.0221 -91.0221 -91.0200 -91.0200 -56.7581 -56.7581 -56.7564 -56.7564 -55.1213 -55.1213 -55.1188 -55.1188 -54.8754 -54.8754 -54.8745 -54.8745 -24.2462 -24.2462 -24.2254 -24.2254 -20.5875 -20.5875 -20.5543 -20.5543 -19.3551 -19.3551 -19.2601 -19.2601 -18.9870 -18.9870 -18.9750 -18.9750 -9.5037 -9.5037 -9.3588 -9.3588 -6.6869 -6.6869 -6.6578 -6.6578 -6.5237 -6.5237 -6.3786 -6.3786 -6.1269 -6.1269 -6.0803 -6.0803 -4.5691 -4.5691 -4.2969 -4.2969 -4.1446 -4.1446 -4.0656 -4.0656 -3.4749 -3.4749 -3.4037 -3.4037 -2.8245 -2.8245 -2.4609 -2.4609 -2.3814 -2.3814 -2.2816 -2.2816 -1.4123 -1.4123 -1.2512 -1.2512 -0.9870 -0.9870 -0.8323 -0.8323 -0.8041 -0.8041 -0.5112 -0.5112 -0.4510 -0.4510 -0.4351 -0.4351 -0.4011 -0.4011 -0.3438 -0.3438 -0.3046 -0.3046 -0.2824 -0.2824 -0.2612 -0.2612 -0.2095 -0.2095 -0.1761 -0.1761 -0.0444 -0.0444 1.9592 1.9592 3.0325 3.0325 4.7443 4.7443 5.1402 5.1402 6.4272 6.4272 6.8552 6.8552 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 0.9999 0.9999 0.9986 0.9986 0.9930 0.9930 0.9676 0.9676 0.4000 0.4000 0.0543 0.0543 0.0000 0.0000 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 0.5642-0.0633 ( 22383 PWs) bands (ev): -91.0223 -91.0223 -91.0202 -91.0202 -56.7582 -56.7582 -56.7564 -56.7564 -55.1213 -55.1213 -55.1188 -55.1188 -54.8755 -54.8755 -54.8745 -54.8745 -24.2409 -24.2409 -24.2129 -24.2129 -20.5911 -20.5911 -20.5338 -20.5338 -19.3529 -19.3529 -19.2588 -19.2588 -19.0304 -19.0304 -19.0172 -19.0172 -9.5441 -9.5441 -9.2661 -9.2661 -6.6944 -6.6944 -6.6309 -6.6309 -6.5234 -6.5234 -6.3979 -6.3979 -6.0016 -6.0016 -5.9540 -5.9540 -4.4775 -4.4775 -4.4210 -4.4210 -4.0791 -4.0791 -3.9484 -3.9484 -3.4570 -3.4570 -3.4082 -3.4082 -2.9115 -2.9115 -2.6257 -2.6257 -2.5975 -2.5975 -2.3923 -2.3923 -1.3848 -1.3848 -1.2772 -1.2772 -1.1390 -1.1390 -0.9214 -0.9214 -0.8058 -0.8058 -0.4926 -0.4926 -0.4434 -0.4434 -0.3933 -0.3933 -0.3281 -0.3281 -0.2938 -0.2938 -0.2552 -0.2552 -0.2295 -0.2295 -0.1873 -0.1873 -0.1706 -0.1706 -0.0794 -0.0794 -0.0364 -0.0364 2.3173 2.3173 3.3862 3.3862 3.8894 3.8894 5.0610 5.0610 5.3408 5.3408 7.6195 7.6200 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 0.9998 0.9998 0.9969 0.9969 0.9503 0.9503 0.7429 0.7429 0.1153 0.1153 0.0368 0.0368 0.0000 0.0000 0.0000 0.0000 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 0.5642 0.1959 ( 22383 PWs) bands (ev): -91.0223 -91.0223 -91.0202 -91.0202 -56.7582 -56.7582 -56.7564 -56.7564 -55.1213 -55.1213 -55.1189 -55.1189 -54.8755 -54.8755 -54.8745 -54.8745 -24.2373 -24.2373 -24.2166 -24.2166 -20.5791 -20.5791 -20.5459 -20.5459 -19.3526 -19.3526 -19.2589 -19.2589 -19.0305 -19.0305 -19.0170 -19.0170 -9.4858 -9.4858 -9.3351 -9.3351 -6.6635 -6.6635 -6.6271 -6.6271 -6.5381 -6.5381 -6.3859 -6.3859 -5.9876 -5.9876 -5.9664 -5.9664 -4.6276 -4.6276 -4.3123 -4.3123 -4.0421 -4.0421 -3.9871 -3.9871 -3.4655 -3.4655 -3.3703 -3.3703 -2.9166 -2.9166 -2.6463 -2.6463 -2.5959 -2.5959 -2.3793 -2.3793 -1.4023 -1.4023 -1.2378 -1.2378 -1.1058 -1.1058 -0.9850 -0.9850 -0.8047 -0.8047 -0.4938 -0.4938 -0.4451 -0.4451 -0.3928 -0.3928 -0.3235 -0.3235 -0.2919 -0.2919 -0.2558 -0.2558 -0.2270 -0.2270 -0.1989 -0.1989 -0.1580 -0.1580 -0.1056 -0.1056 -0.0068 -0.0068 2.3409 2.3409 3.3844 3.3844 3.8864 3.8864 5.0586 5.0586 5.3145 5.3145 7.3419 7.3419 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 0.9997 0.9997 0.9965 0.9965 0.9523 0.9523 0.7066 0.7066 0.2343 0.2343 0.0149 0.0149 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 k = 0.2500 0.5642-0.3225 ( 22350 PWs) bands (ev): -91.0221 -91.0221 -91.0200 -91.0200 -56.7581 -56.7581 -56.7563 -56.7563 -55.1213 -55.1213 -55.1188 -55.1188 -54.8754 -54.8754 -54.8745 -54.8745 -24.2372 -24.2372 -24.2166 -24.2166 -20.5791 -20.5791 -20.5459 -20.5459 -19.3526 -19.3526 -19.2589 -19.2589 -19.0305 -19.0305 -19.0170 -19.0170 -9.4834 -9.4834 -9.3378 -9.3378 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-0.2701 -0.2604 -0.2604 -0.2058 -0.2058 -0.2055 -0.2055 2.2368 2.2368 2.2369 2.2369 5.5895 5.5895 5.5902 5.5902 6.8976 6.8976 6.8981 6.8981 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 0.9993 0.9993 0.9992 0.9992 0.9828 0.9828 0.9657 0.9657 0.3372 0.3372 0.3321 0.3321 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 0.2821-0.0316 ( 22368 PWs) bands (ev): 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5642 0.1959 ( 22364 PWs) bands (ev): -91.0222 -91.0222 -91.0201 -91.0201 -56.7577 -56.7577 -56.7568 -56.7568 -55.1206 -55.1206 -55.1195 -55.1195 -54.8751 -54.8751 -54.8748 -54.8748 -24.2269 -24.2269 -24.2269 -24.2269 -20.5632 -20.5632 -20.5631 -20.5631 -19.3057 -19.3057 -19.3057 -19.3057 -19.0236 -19.0236 -19.0234 -19.0234 -9.4106 -9.4106 -9.4105 -9.4105 -6.6420 -6.6420 -6.6416 -6.6416 -6.4557 -6.4557 -6.4556 -6.4556 -5.9770 -5.9770 -5.9766 -5.9766 -4.4921 -4.4921 -4.4921 -4.4921 -4.0023 -4.0023 -4.0011 -4.0011 -3.4659 -3.4659 -3.4649 -3.4649 -2.7394 -2.7394 -2.7394 -2.7394 -2.4792 -2.4792 -2.4783 -2.4783 -1.3563 -1.3563 -1.3553 -1.3553 -1.0487 -1.0487 -1.0468 -1.0468 -0.5413 -0.5413 -0.5406 -0.5406 -0.4268 -0.4268 -0.4210 -0.4210 -0.3193 -0.3193 -0.3155 -0.3155 -0.2543 -0.2543 -0.2455 -0.2455 -0.2011 -0.2011 -0.1987 -0.1987 -0.1313 -0.1313 -0.1274 -0.1274 2.7709 2.7709 2.7741 2.7741 4.3787 4.3787 4.3844 4.3844 6.3768 6.3768 6.3777 6.3777 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 0.9995 0.9995 0.9994 0.9994 0.9471 0.9471 0.9039 0.9039 0.2641 0.2641 0.2315 0.2315 0.0021 0.0021 0.0016 0.0016 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 0.5642-0.3225 ( 22368 PWs) bands (ev): -91.0222 -91.0222 -91.0201 -91.0201 -56.7578 -56.7578 -56.7568 -56.7568 -55.1206 -55.1206 -55.1195 -55.1195 -54.8751 -54.8751 -54.8748 -54.8748 -24.2269 -24.2269 -24.2269 -24.2269 -20.5632 -20.5632 -20.5631 -20.5631 -19.3057 -19.3057 -19.3057 -19.3057 -19.0236 -19.0236 -19.0234 -19.0234 -9.4107 -9.4107 -9.4106 -9.4106 -6.6363 -6.6363 -6.6361 -6.6361 -6.4613 -6.4613 -6.4612 -6.4612 -5.9767 -5.9767 -5.9764 -5.9764 -4.4958 -4.4958 -4.4957 -4.4957 -4.0013 -4.0013 -4.0004 -4.0004 -3.4624 -3.4624 -3.4610 -3.4610 -2.7390 -2.7390 -2.7383 -2.7383 -2.4804 -2.4804 -2.4793 -2.4793 -1.3595 -1.3595 -1.3580 -1.3580 -1.0470 -1.0470 -1.0431 -1.0431 -0.5416 -0.5416 -0.5386 -0.5386 -0.4261 -0.4261 -0.4208 -0.4208 -0.3174 -0.3174 -0.3145 -0.3145 -0.2506 -0.2506 -0.2502 -0.2502 -0.2043 -0.2043 -0.2037 -0.2037 -0.1288 -0.1288 -0.1251 -0.1251 2.7684 2.7684 2.7716 2.7716 4.3790 4.3790 4.3849 4.3849 6.3458 6.3458 6.3462 6.3462 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 0.9995 0.9995 0.9993 0.9993 0.9320 0.9320 0.9301 0.9301 0.3131 0.3131 0.3032 0.3032 0.0018 0.0018 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2592 ( 22362 PWs) bands (ev): -91.0222 -91.0222 -91.0201 -91.0201 -56.7582 -56.7582 -56.7564 -56.7564 -55.1213 -55.1213 -55.1189 -55.1189 -54.8755 -54.8755 -54.8745 -54.8745 -24.2518 -24.2518 -24.2308 -24.2308 -20.5926 -20.5926 -20.5593 -20.5593 -19.3566 -19.3566 -19.2609 -19.2609 -18.9602 -18.9602 -18.9491 -18.9491 -9.5190 -9.5190 -9.3695 -9.3695 -6.7239 -6.7239 -6.6856 -6.6856 -6.5153 -6.5153 -6.3616 -6.3616 -6.1938 -6.1938 -6.1428 -6.1428 -4.5401 -4.5401 -4.2729 -4.2729 -4.1650 -4.1650 -4.1037 -4.1037 -3.4880 -3.4880 -3.4120 -3.4120 -2.8130 -2.8130 -2.3600 -2.3600 -2.3402 -2.3402 -2.1446 -2.1446 -1.4173 -1.4173 -1.2612 -1.2612 -0.9004 -0.9004 -0.8268 -0.8268 -0.7462 -0.7462 -0.5572 -0.5572 -0.5318 -0.5318 -0.4554 -0.4554 -0.4281 -0.4281 -0.4030 -0.4030 -0.3193 -0.3193 -0.3018 -0.3018 -0.2678 -0.2678 -0.2203 -0.2203 -0.1676 -0.1676 -0.0599 -0.0599 1.8263 1.8263 2.8892 2.8892 4.5623 4.5623 6.0294 6.0294 6.7516 6.7516 6.9047 6.9047 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 0.9995 0.9995 0.9983 0.9983 0.9798 0.9798 0.5963 0.5963 0.0297 0.0297 0.0000 0.0000 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 = 0.2500-0.2821 0.0316 ( 22369 PWs) bands (ev): -91.0222 -91.0222 -91.0201 -91.0201 -56.7582 -56.7582 -56.7564 -56.7564 -55.1213 -55.1213 -55.1189 -55.1189 -54.8754 -54.8754 -54.8745 -54.8745 -24.2499 -24.2499 -24.2217 -24.2217 -20.5996 -20.5996 -20.5421 -20.5421 -19.3554 -19.3554 -19.2600 -19.2600 -18.9869 -18.9869 -18.9751 -18.9751 -9.5660 -9.5660 -9.2850 -9.2850 -6.7290 -6.7290 -6.6578 -6.6578 -6.5232 -6.5232 -6.3663 -6.3663 -6.1370 -6.1370 -6.0703 -6.0703 -4.4466 -4.4466 -4.3724 -4.3724 -4.1786 -4.1786 -4.0388 -4.0388 -3.5113 -3.5113 -3.3980 -3.3980 -2.7991 -2.7991 -2.4532 -2.4532 -2.3943 -2.3943 -2.2908 -2.2908 -1.3978 -1.3978 -1.2724 -1.2724 -1.0225 -1.0225 -0.8225 -0.8225 -0.7660 -0.7660 -0.5066 -0.5066 -0.4546 -0.4546 -0.4333 -0.4333 -0.4013 -0.4013 -0.3337 -0.3337 -0.2974 -0.2974 -0.2809 -0.2809 -0.2641 -0.2641 -0.2194 -0.2194 -0.1826 -0.1826 -0.0597 -0.0597 1.9216 1.9216 3.0368 3.0368 4.8110 4.8110 5.1421 5.1421 6.4400 6.4400 7.2046 7.2048 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 0.9998 0.9998 0.9977 0.9977 0.9922 0.9922 0.9736 0.9736 0.5799 0.5799 0.0842 0.0842 0.0000 0.0000 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 = 0.2500-0.2821-0.2276 ( 22353 PWs) bands (ev): -91.0222 -91.0222 -91.0200 -91.0200 -56.7582 -56.7582 -56.7564 -56.7564 -55.1213 -55.1213 -55.1188 -55.1188 -54.8754 -54.8754 -54.8745 -54.8745 -24.2463 -24.2463 -24.2254 -24.2254 -20.5875 -20.5875 -20.5543 -20.5543 -19.3551 -19.3551 -19.2601 -19.2601 -18.9870 -18.9870 -18.9750 -18.9750 -9.5075 -9.5075 -9.3543 -9.3543 -6.7001 -6.7001 -6.6555 -6.6555 -6.5249 -6.5249 -6.3650 -6.3650 -6.1228 -6.1228 -6.0846 -6.0846 -4.5794 -4.5794 -4.2786 -4.2786 -4.1386 -4.1386 -4.0829 -4.0829 -3.4737 -3.4737 -3.4044 -3.4044 -2.8157 -2.8157 -2.4753 -2.4753 -2.3833 -2.3833 -2.2735 -2.2735 -1.4102 -1.4102 -1.2504 -1.2504 -0.9656 -0.9656 -0.8531 -0.8531 -0.8163 -0.8163 -0.5119 -0.5119 -0.4507 -0.4507 -0.4333 -0.4333 -0.4028 -0.4028 -0.3385 -0.3385 -0.3044 -0.3044 -0.2829 -0.2829 -0.2562 -0.2562 -0.2089 -0.2089 -0.1741 -0.1741 -0.0493 -0.0493 1.9534 1.9534 3.0363 3.0363 4.7679 4.7679 5.1386 5.1386 6.4279 6.4279 6.8743 6.8744 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 0.9999 0.9999 0.9986 0.9986 0.9932 0.9932 0.9537 0.9537 0.3898 0.3898 0.0471 0.0471 0.0000 0.0000 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 = 0.2500-0.2821 0.2909 ( 22344 PWs) bands (ev): -91.0221 -91.0221 -91.0200 -91.0200 -56.7581 -56.7581 -56.7564 -56.7564 -55.1213 -55.1213 -55.1188 -55.1188 -54.8754 -54.8754 -54.8745 -54.8745 -24.2462 -24.2462 -24.2254 -24.2254 -20.5875 -20.5875 -20.5543 -20.5543 -19.3551 -19.3551 -19.2601 -19.2601 -18.9870 -18.9870 -18.9750 -18.9750 -9.5037 -9.5037 -9.3588 -9.3588 -6.6869 -6.6869 -6.6578 -6.6578 -6.5237 -6.5237 -6.3786 -6.3786 -6.1269 -6.1269 -6.0803 -6.0803 -4.5691 -4.5691 -4.2969 -4.2969 -4.1446 -4.1446 -4.0656 -4.0656 -3.4749 -3.4749 -3.4037 -3.4037 -2.8245 -2.8245 -2.4609 -2.4609 -2.3814 -2.3814 -2.2816 -2.2816 -1.4123 -1.4123 -1.2512 -1.2512 -0.9870 -0.9870 -0.8323 -0.8323 -0.8041 -0.8041 -0.5112 -0.5112 -0.4510 -0.4510 -0.4351 -0.4351 -0.4011 -0.4011 -0.3438 -0.3438 -0.3046 -0.3046 -0.2824 -0.2824 -0.2612 -0.2612 -0.2095 -0.2095 -0.1761 -0.1761 -0.0444 -0.0444 1.9592 1.9592 3.0325 3.0325 4.7443 4.7443 5.1402 5.1402 6.4272 6.4272 6.8552 6.8552 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 0.9999 0.9999 0.9986 0.9986 0.9930 0.9930 0.9676 0.9676 0.4000 0.4000 0.0543 0.0543 0.0000 0.0000 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 = 0.2500-0.5642 0.0633 ( 22383 PWs) bands (ev): -91.0223 -91.0223 -91.0202 -91.0202 -56.7582 -56.7582 -56.7564 -56.7564 -55.1213 -55.1213 -55.1188 -55.1188 -54.8755 -54.8755 -54.8745 -54.8745 -24.2409 -24.2409 -24.2129 -24.2129 -20.5911 -20.5911 -20.5338 -20.5338 -19.3529 -19.3529 -19.2588 -19.2588 -19.0304 -19.0304 -19.0172 -19.0172 -9.5441 -9.5441 -9.2661 -9.2661 -6.6944 -6.6944 -6.6309 -6.6309 -6.5234 -6.5234 -6.3979 -6.3979 -6.0016 -6.0016 -5.9540 -5.9540 -4.4775 -4.4775 -4.4210 -4.4210 -4.0791 -4.0791 -3.9484 -3.9484 -3.4570 -3.4570 -3.4082 -3.4082 -2.9115 -2.9115 -2.6257 -2.6257 -2.5975 -2.5975 -2.3923 -2.3923 -1.3848 -1.3848 -1.2772 -1.2772 -1.1390 -1.1390 -0.9214 -0.9214 -0.8058 -0.8058 -0.4926 -0.4926 -0.4434 -0.4434 -0.3933 -0.3933 -0.3281 -0.3281 -0.2938 -0.2938 -0.2552 -0.2552 -0.2295 -0.2295 -0.1873 -0.1873 -0.1706 -0.1706 -0.0794 -0.0794 -0.0364 -0.0364 2.3173 2.3173 3.3862 3.3862 3.8893 3.8893 5.0610 5.0610 5.3408 5.3408 7.6191 7.6196 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 0.9998 0.9998 0.9970 0.9970 0.9503 0.9503 0.7429 0.7429 0.1153 0.1153 0.0368 0.0368 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5642-0.1959 ( 22383 PWs) bands (ev): -91.0223 -91.0223 -91.0202 -91.0202 -56.7582 -56.7582 -56.7564 -56.7564 -55.1213 -55.1213 -55.1189 -55.1189 -54.8755 -54.8755 -54.8745 -54.8745 -24.2373 -24.2373 -24.2166 -24.2166 -20.5791 -20.5791 -20.5459 -20.5459 -19.3526 -19.3526 -19.2589 -19.2589 -19.0305 -19.0305 -19.0170 -19.0170 -9.4858 -9.4858 -9.3351 -9.3351 -6.6635 -6.6635 -6.6271 -6.6271 -6.5381 -6.5381 -6.3859 -6.3859 -5.9876 -5.9876 -5.9664 -5.9664 -4.6276 -4.6276 -4.3123 -4.3123 -4.0421 -4.0421 -3.9871 -3.9871 -3.4655 -3.4655 -3.3703 -3.3703 -2.9166 -2.9166 -2.6463 -2.6463 -2.5959 -2.5959 -2.3793 -2.3793 -1.4023 -1.4023 -1.2379 -1.2379 -1.1058 -1.1058 -0.9850 -0.9850 -0.8047 -0.8047 -0.4938 -0.4938 -0.4451 -0.4451 -0.3928 -0.3928 -0.3235 -0.3235 -0.2919 -0.2919 -0.2558 -0.2558 -0.2270 -0.2270 -0.1989 -0.1989 -0.1580 -0.1580 -0.1056 -0.1056 -0.0069 -0.0069 2.3409 2.3409 3.3844 3.3844 3.8864 3.8864 5.0586 5.0586 5.3145 5.3145 7.3419 7.3419 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 0.9997 0.9997 0.9965 0.9965 0.9523 0.9523 0.7066 0.7066 0.2344 0.2344 0.0149 0.0149 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 k = 0.2500-0.5642 0.3225 ( 22350 PWs) bands (ev): -91.0221 -91.0221 -91.0200 -91.0200 -56.7581 -56.7581 -56.7563 -56.7563 -55.1213 -55.1213 -55.1188 -55.1188 -54.8754 -54.8754 -54.8745 -54.8745 -24.2372 -24.2372 -24.2166 -24.2166 -20.5791 -20.5791 -20.5459 -20.5459 -19.3526 -19.3526 -19.2589 -19.2589 -19.0305 -19.0305 -19.0170 -19.0170 -9.4834 -9.4834 -9.3378 -9.3378 -6.6541 -6.6541 -6.6270 -6.6270 -6.5404 -6.5404 -6.3938 -6.3938 -5.9925 -5.9925 -5.9613 -5.9613 -4.6225 -4.6225 -4.3206 -4.3206 -4.0524 -4.0524 -3.9710 -3.9710 -3.4653 -3.4653 -3.3705 -3.3705 -2.9237 -2.9237 -2.6387 -2.6387 -2.5974 -2.5974 -2.3793 -2.3793 -1.4041 -1.4041 -1.2390 -1.2390 -1.1188 -1.1188 -0.9682 -0.9682 -0.8020 -0.8020 -0.4936 -0.4936 -0.4446 -0.4446 -0.3925 -0.3925 -0.3245 -0.3245 -0.2919 -0.2919 -0.2553 -0.2553 -0.2219 -0.2219 -0.2040 -0.2040 -0.1594 -0.1594 -0.1126 -0.1126 0.0007 0.0007 2.3478 2.3478 3.3802 3.3802 3.8824 3.8824 5.0529 5.0529 5.3053 5.3053 7.2915 7.2915 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 0.9997 0.9997 0.9965 0.9965 0.9506 0.9506 0.6236 0.6236 0.3077 0.3077 0.0165 0.0165 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 the Fermi energy is -0.2150 ev ! total energy = -862.10876750 Ry Harris-Foulkes estimate = -862.10876751 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -888.62364975 Ry hartree contribution = 467.78705964 Ry xc contribution = -128.10908739 Ry ewald contribution = -313.16056855 Ry smearing contrib. (-TS) = -0.00252145 Ry convergence has been achieved in 52 iterations Writing output data file CoSO4.save init_run : 7.26s CPU 7.43s WALL ( 1 calls) electrons : 980.44s CPU 989.61s WALL ( 1 calls) Called by init_run: wfcinit : 6.83s CPU 6.92s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 823.83s CPU 831.38s WALL ( 52 calls) sum_band : 151.09s CPU 152.62s WALL ( 52 calls) v_of_rho : 0.47s CPU 0.45s WALL ( 53 calls) v_h : 0.06s CPU 0.04s WALL ( 53 calls) v_xc : 0.41s CPU 0.41s WALL ( 53 calls) newd : 4.16s CPU 4.19s WALL ( 53 calls) mix_rho : 0.56s CPU 0.57s WALL ( 52 calls) Called by c_bands: init_us_2 : 2.18s CPU 2.35s WALL ( 3255 calls) cegterg : 794.94s CPU 801.64s WALL ( 1612 calls) Called by sum_band: sum_band:bec : 6.12s CPU 6.12s WALL ( 1612 calls) addusdens : 2.54s CPU 2.56s WALL ( 52 calls) Called by *egterg: h_psi : 586.88s CPU 593.12s WALL ( 4342 calls) s_psi : 24.71s CPU 24.63s WALL ( 4342 calls) g_psi : 0.78s CPU 0.83s WALL ( 2699 calls) cdiaghg : 99.46s CPU 99.64s WALL ( 4311 calls) cegterg:over : 29.06s CPU 29.24s WALL ( 2699 calls) cegterg:upda : 19.68s CPU 19.85s WALL ( 2699 calls) cegterg:last : 12.01s CPU 11.97s WALL ( 1624 calls) cdiaghg:chol : 4.00s CPU 4.00s WALL ( 4311 calls) cdiaghg:inve : 2.73s CPU 2.62s WALL ( 4311 calls) cdiaghg:para : 6.29s CPU 6.50s WALL ( 8622 calls) Called by h_psi: h_psi:vloc : 523.91s CPU 530.46s WALL ( 4342 calls) h_psi:vnl : 60.95s CPU 60.86s WALL ( 4342 calls) add_vuspsi : 29.85s CPU 29.83s WALL ( 4342 calls) General routines calbec : 44.92s CPU 45.03s WALL ( 5954 calls) fft : 1.26s CPU 1.18s WALL ( 1627 calls) ffts : 0.30s CPU 0.32s WALL ( 420 calls) fftw : 624.22s CPU 632.22s WALL ( 1914532 calls) interpolate : 0.67s CPU 0.65s WALL ( 420 calls) Parallel routines fft_scatter : 346.58s CPU 350.46s WALL ( 1916579 calls) PWSCF : 16m44.65s CPU 16m57.78s WALL This run was terminated on: 10:34:54 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=