Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:20:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 106 65 18 8062 3893 560 Max 107 66 19 8071 3926 565 Sum 3833 2369 649 290349 140805 20271 bravais-lattice index = 14 lattice parameter (alat) = 11.2061 a.u. unit-cell volume = 2948.2738 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 50.0000 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)= 11.206075 celldm(2)= 1.185497 celldm(3)= 1.767285 celldm(4)= 0.000000 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 1.185497 0.000000 ) a(3) = ( 0.000000 0.000000 1.767285 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.843528 -0.000000 ) b(3) = ( 0.000000 0.000000 0.565840 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8836425 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5927487 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5927487 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8836425 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8836425 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5927487 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5927487 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8836425 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1886132), wk = 0.0555556 k( 3) = ( 0.0000000 0.2811759 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2811759 0.1886132), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1886132), wk = 0.1111111 k( 7) = ( 0.2500000 0.2811759 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2811759 0.1886132), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1886132), wk = 0.0555556 k( 11) = ( -0.5000000 0.2811759 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2811759 0.1886132), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 290349 G-vectors FFT dimensions: ( 72, 80, 120) Smooth grid: 140805 G-vectors FFT dimensions: ( 54, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.99 Mb ( 1022, 192) NL pseudopotentials 3.93 Mb ( 511, 504) Each V/rho on FFT grid 0.35 Mb ( 23040) Each G-vector array 0.06 Mb ( 8064) G-vector shells 0.03 Mb ( 4047) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.98 Mb ( 1022, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.95 Mb ( 504, 2, 192) Arrays for rho mixing 2.81 Mb ( 23040, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 159.84067, renormalised to 160.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 29.0 secs total energy = -895.64065499 Ry Harris-Foulkes estimate = -902.20252519 Ry estimated scf accuracy < 8.42735621 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-03, avg # of iterations = 4.8 total cpu time spent up to now is 59.6 secs total energy = -893.45081706 Ry Harris-Foulkes estimate = -906.09478570 Ry estimated scf accuracy < 35.82548105 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-03, avg # of iterations = 4.2 total cpu time spent up to now is 85.5 secs total energy = -900.08679339 Ry Harris-Foulkes estimate = -900.63104551 Ry estimated scf accuracy < 1.52115753 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-04, avg # of iterations = 3.0 total cpu time spent up to now is 103.6 secs total energy = -900.14583988 Ry Harris-Foulkes estimate = -900.23013312 Ry estimated scf accuracy < 0.31960569 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 5.5 total cpu time spent up to now is 135.0 secs total energy = -900.25046071 Ry Harris-Foulkes estimate = -900.28845322 Ry estimated scf accuracy < 0.08362973 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 4.4 total cpu time spent up to now is 158.6 secs total energy = -900.26648825 Ry Harris-Foulkes estimate = -900.27360912 Ry estimated scf accuracy < 0.01572729 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-06, avg # of iterations = 6.4 total cpu time spent up to now is 185.5 secs total energy = -900.26991156 Ry Harris-Foulkes estimate = -900.27076085 Ry estimated scf accuracy < 0.00221323 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.38E-06, avg # of iterations = 7.4 total cpu time spent up to now is 212.9 secs total energy = -900.27047877 Ry Harris-Foulkes estimate = -900.27048454 Ry estimated scf accuracy < 0.00003006 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 5.0 total cpu time spent up to now is 243.6 secs total energy = -900.27049455 Ry Harris-Foulkes estimate = -900.27052835 Ry estimated scf accuracy < 0.00008209 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 5.0 total cpu time spent up to now is 269.9 secs total energy = -900.27051091 Ry Harris-Foulkes estimate = -900.27051224 Ry estimated scf accuracy < 0.00000434 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 287.9 secs total energy = -900.27051133 Ry Harris-Foulkes estimate = -900.27051147 Ry estimated scf accuracy < 0.00000038 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 4.7 total cpu time spent up to now is 314.0 secs total energy = -900.27051153 Ry Harris-Foulkes estimate = -900.27051154 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 1.8 total cpu time spent up to now is 330.2 secs total energy = -900.27051152 Ry Harris-Foulkes estimate = -900.27051153 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 4.0 total cpu time spent up to now is 355.5 secs total energy = -900.27051153 Ry Harris-Foulkes estimate = -900.27051153 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-12, avg # of iterations = 1.0 total cpu time spent up to now is 371.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17617 PWs) bands (ev): -24.2153 -24.2153 -24.1823 -24.1823 -24.1793 -24.1793 -24.1521 -24.1521 -24.1466 -24.1466 -24.1444 -24.1444 -24.1220 -24.1220 -24.1141 -24.1141 -11.9337 -11.9337 -11.8691 -11.8691 -11.5196 -11.5196 -11.4746 -11.4746 -11.2730 -11.2730 -11.2362 -11.2362 -11.2137 -11.2137 -11.1886 -11.1886 -10.9505 -10.9505 -10.9498 -10.9498 -10.8751 -10.8751 -10.8604 -10.8604 -7.9754 -7.9754 -7.9501 -7.9501 -7.9460 -7.9460 -7.9057 -7.9057 -7.8804 -7.8804 -7.8138 -7.8138 -7.7856 -7.7856 -7.7525 -7.7525 -7.7237 -7.7237 -7.6863 -7.6863 -7.6723 -7.6723 -7.6361 -7.6361 -7.6339 -7.6339 -7.6194 -7.6194 -7.5927 -7.5927 -7.5764 -7.5764 -7.5326 -7.5326 -7.5184 -7.5184 -7.4907 -7.4907 -7.4780 -7.4780 -7.4709 -7.4709 -7.4085 -7.4085 -7.4051 -7.4051 -7.3910 -7.3910 1.3827 1.3827 1.3848 1.3848 1.3850 1.3850 1.4236 1.4236 1.6864 1.6864 1.7003 1.7003 1.8316 1.8316 1.8868 1.8868 1.9585 1.9585 2.0291 2.0291 2.2479 2.2479 2.2757 2.2757 2.2831 2.2831 2.3106 2.3106 2.6549 2.6549 2.9306 2.9306 2.9549 2.9549 2.9796 2.9796 3.0236 3.0236 3.0330 3.0330 3.0873 3.0873 3.0922 3.0922 3.1476 3.1476 3.2174 3.2174 3.3401 3.3401 3.4565 3.4565 3.7382 3.7382 3.7806 3.7806 3.8373 3.8373 3.8457 3.8457 3.8619 3.8619 3.8956 3.8956 3.9732 3.9732 4.0230 4.0230 4.1816 4.1816 4.2029 4.2029 7.9107 7.9107 8.2330 8.2330 8.6941 8.6941 9.1396 9.1396 9.1449 9.1449 9.2181 9.2181 9.5762 9.5762 9.5908 9.5908 10.1229 10.1229 10.1989 10.1989 10.2227 10.2227 10.2405 10.2405 10.2621 10.2621 10.3813 10.3813 10.4076 10.4076 10.4406 10.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1886 ( 17618 PWs) bands (ev): -24.2106 -24.2106 -24.1980 -24.1980 -24.1637 -24.1637 -24.1512 -24.1512 -24.1505 -24.1505 -24.1467 -24.1467 -24.1197 -24.1197 -24.1158 -24.1158 -11.9172 -11.9172 -11.8848 -11.8848 -11.5100 -11.5100 -11.4878 -11.4878 -11.2608 -11.2608 -11.2315 -11.2315 -11.2216 -11.2216 -11.1983 -11.1983 -10.9488 -10.9488 -10.9483 -10.9483 -10.8718 -10.8718 -10.8645 -10.8645 -7.9705 -7.9705 -7.9610 -7.9610 -7.9223 -7.9223 -7.8994 -7.8994 -7.8821 -7.8821 -7.8458 -7.8458 -7.7648 -7.7648 -7.7425 -7.7425 -7.7206 -7.7206 -7.6940 -7.6940 -7.6580 -7.6580 -7.6382 -7.6382 -7.6283 -7.6283 -7.6165 -7.6165 -7.6075 -7.6075 -7.5956 -7.5956 -7.5278 -7.5278 -7.5123 -7.5123 -7.4982 -7.4982 -7.4830 -7.4830 -7.4546 -7.4546 -7.4223 -7.4223 -7.4042 -7.4042 -7.3964 -7.3964 1.3960 1.3960 1.4004 1.4004 1.4010 1.4010 1.4162 1.4162 1.6892 1.6892 1.6961 1.6961 1.8396 1.8396 1.8691 1.8691 1.9704 1.9704 2.0067 2.0067 2.2572 2.2572 2.2713 2.2713 2.2903 2.2903 2.3041 2.3041 2.7418 2.7418 2.9140 2.9140 2.9365 2.9365 2.9530 2.9530 2.9884 2.9884 2.9949 2.9949 3.0675 3.0675 3.0711 3.0711 3.1848 3.1848 3.2135 3.2135 3.3935 3.3935 3.4480 3.4480 3.7578 3.7578 3.8034 3.8034 3.8077 3.8077 3.8526 3.8526 3.8792 3.8792 3.8967 3.8967 3.9493 3.9493 3.9583 3.9583 4.1918 4.1918 4.2010 4.2010 8.1853 8.1853 8.3432 8.3432 8.5757 8.5757 8.7938 8.7938 9.1576 9.1576 9.1613 9.1613 9.6390 9.6390 9.7064 9.7064 10.1469 10.1469 10.1972 10.1972 10.2014 10.2014 10.2211 10.2211 10.2437 10.2437 10.3652 10.3653 10.3969 10.3970 10.4211 10.4219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2812-0.0000 ( 17620 PWs) bands (ev): -24.2075 -24.2075 -24.1902 -24.1902 -24.1749 -24.1749 -24.1578 -24.1578 -24.1482 -24.1482 -24.1450 -24.1450 -24.1178 -24.1178 -24.1147 -24.1147 -11.9236 -11.9236 -11.8914 -11.8914 -11.5082 -11.5082 -11.4856 -11.4856 -11.2586 -11.2586 -11.2299 -11.2299 -11.2237 -11.2237 -11.2007 -11.2007 -10.9562 -10.9562 -10.9542 -10.9542 -10.8603 -10.8603 -10.8537 -10.8537 -7.9832 -7.9832 -7.9789 -7.9789 -7.9379 -7.9379 -7.9201 -7.9201 -7.8684 -7.8684 -7.8172 -7.8172 -7.7694 -7.7694 -7.7536 -7.7536 -7.7317 -7.7317 -7.6932 -7.6932 -7.6769 -7.6769 -7.6649 -7.6649 -7.6394 -7.6394 -7.6288 -7.6288 -7.5834 -7.5834 -7.5300 -7.5300 -7.5186 -7.5186 -7.4949 -7.4949 -7.4774 -7.4774 -7.4672 -7.4672 -7.4565 -7.4565 -7.4218 -7.4218 -7.4118 -7.4118 -7.4029 -7.4029 1.3651 1.3651 1.3827 1.3827 1.3953 1.3953 1.3987 1.3987 1.6901 1.6901 1.6979 1.6979 1.7402 1.7402 1.7820 1.7820 1.9177 1.9177 1.9483 1.9483 2.1950 2.1950 2.2399 2.2399 2.2955 2.2955 2.3147 2.3147 2.7984 2.7984 2.9128 2.9128 2.9640 2.9640 2.9895 2.9895 3.0245 3.0245 3.0385 3.0385 3.0707 3.0707 3.0791 3.0791 3.2751 3.2751 3.3246 3.3246 3.5055 3.5055 3.5220 3.5220 3.7959 3.7959 3.8104 3.8104 3.8169 3.8169 3.8595 3.8595 3.8863 3.8863 3.8973 3.8973 3.9508 3.9508 3.9772 3.9772 4.0289 4.0289 4.0727 4.0727 8.3391 8.3391 8.4942 8.4942 8.5926 8.5926 9.2025 9.2025 9.2637 9.2637 9.5500 9.5500 9.5674 9.5674 9.6659 9.6659 9.8017 9.8017 10.0488 10.0488 10.2324 10.2324 10.2910 10.2910 10.3344 10.3344 10.3758 10.3758 10.3820 10.3820 10.4730 10.4731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2812 0.1886 ( 17603 PWs) bands (ev): -24.2041 -24.2041 -24.1959 -24.1959 -24.1706 -24.1706 -24.1629 -24.1629 -24.1454 -24.1454 -24.1433 -24.1433 -24.1177 -24.1177 -24.1160 -24.1160 -11.9143 -11.9143 -11.8981 -11.8981 -11.5032 -11.5032 -11.4920 -11.4920 -11.2550 -11.2550 -11.2403 -11.2403 -11.2172 -11.2172 -11.2055 -11.2055 -10.9544 -10.9544 -10.9524 -10.9524 -10.8591 -10.8591 -10.8558 -10.8558 -7.9779 -7.9779 -7.9739 -7.9739 -7.9380 -7.9380 -7.9251 -7.9251 -7.8546 -7.8546 -7.8281 -7.8281 -7.7591 -7.7591 -7.7466 -7.7466 -7.7307 -7.7307 -7.7012 -7.7012 -7.6746 -7.6746 -7.6629 -7.6629 -7.6423 -7.6423 -7.6341 -7.6341 -7.5743 -7.5743 -7.5530 -7.5530 -7.5037 -7.5037 -7.4934 -7.4934 -7.4856 -7.4856 -7.4650 -7.4650 -7.4539 -7.4539 -7.4325 -7.4325 -7.4118 -7.4118 -7.4064 -7.4064 1.3801 1.3801 1.3862 1.3862 1.4050 1.4050 1.4058 1.4058 1.6920 1.6920 1.6958 1.6958 1.7714 1.7714 1.8047 1.8047 1.8849 1.8849 1.9124 1.9124 2.2134 2.2134 2.2438 2.2438 2.2811 2.2811 2.2993 2.2993 2.8459 2.8459 2.8954 2.8954 2.9419 2.9419 2.9884 2.9884 2.9972 2.9972 3.0152 3.0152 3.0857 3.0857 3.0896 3.0896 3.2957 3.2957 3.3194 3.3194 3.5108 3.5108 3.5216 3.5216 3.7991 3.7991 3.8096 3.8096 3.8322 3.8322 3.8486 3.8486 3.8834 3.8834 3.8960 3.8960 3.9368 3.9368 3.9444 3.9444 4.0440 4.0440 4.0642 4.0642 8.4049 8.4049 8.5159 8.5159 8.7674 8.7674 9.2197 9.2197 9.2675 9.2675 9.3151 9.3151 9.6217 9.6217 9.6831 9.6831 9.8517 9.8517 10.0086 10.0086 10.0711 10.0711 10.1682 10.1682 10.2425 10.2425 10.2793 10.2793 10.4201 10.4201 10.4296 10.4297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17575 PWs) bands (ev): -24.2052 -24.2052 -24.1751 -24.1751 -24.1727 -24.1727 -24.1582 -24.1582 -24.1526 -24.1526 -24.1428 -24.1428 -24.1277 -24.1277 -24.1221 -24.1221 -11.8329 -11.8329 -11.7838 -11.7838 -11.4748 -11.4748 -11.4453 -11.4453 -11.3390 -11.3390 -11.3069 -11.3069 -11.3012 -11.3012 -11.2580 -11.2580 -10.9422 -10.9422 -10.9370 -10.9370 -10.8897 -10.8897 -10.8707 -10.8707 -7.9757 -7.9757 -7.9532 -7.9532 -7.9403 -7.9403 -7.8977 -7.8977 -7.8835 -7.8835 -7.8435 -7.8435 -7.8168 -7.8168 -7.7691 -7.7691 -7.7197 -7.7197 -7.7112 -7.7112 -7.6843 -7.6843 -7.6294 -7.6294 -7.6076 -7.6076 -7.5823 -7.5823 -7.5692 -7.5692 -7.5445 -7.5445 -7.5173 -7.5173 -7.5104 -7.5104 -7.4797 -7.4797 -7.4729 -7.4729 -7.4587 -7.4587 -7.4311 -7.4311 -7.4213 -7.4213 -7.4059 -7.4059 1.3576 1.3576 1.4512 1.4512 1.5719 1.5719 1.6847 1.6847 1.7354 1.7354 1.7436 1.7436 1.7446 1.7446 1.8090 1.8090 1.9422 1.9422 2.0197 2.0197 2.3115 2.3115 2.4581 2.4581 2.4656 2.4656 2.4904 2.4904 2.5257 2.5257 2.5843 2.5843 2.7428 2.7428 2.9282 2.9282 2.9460 2.9460 2.9610 2.9610 3.0701 3.0701 3.1697 3.1697 3.4530 3.4530 3.4710 3.4710 3.4789 3.4789 3.5010 3.5010 3.5151 3.5151 3.5938 3.5938 3.6438 3.6438 3.7195 3.7195 3.7279 3.7279 3.8098 3.8098 3.8762 3.8762 4.0274 4.0274 4.0483 4.0483 4.0776 4.0776 8.3658 8.3658 8.5632 8.5632 8.9463 8.9463 9.2152 9.2152 9.3134 9.3134 9.4680 9.4680 9.7801 9.7801 9.8067 9.8067 9.9217 9.9217 9.9508 9.9508 10.1206 10.1206 10.2739 10.2739 10.3188 10.3188 10.3453 10.3454 10.3874 10.3875 10.4158 10.4158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1886 ( 17581 PWs) bands (ev): -24.2009 -24.2009 -24.1894 -24.1894 -24.1583 -24.1583 -24.1569 -24.1569 -24.1542 -24.1542 -24.1470 -24.1470 -24.1262 -24.1262 -24.1234 -24.1234 -11.8201 -11.8201 -11.7955 -11.7955 -11.4690 -11.4690 -11.4546 -11.4546 -11.3288 -11.3288 -11.3129 -11.3129 -11.2925 -11.2925 -11.2705 -11.2705 -10.9402 -10.9402 -10.9377 -10.9377 -10.8849 -10.8849 -10.8754 -10.8754 -7.9688 -7.9688 -7.9531 -7.9531 -7.9345 -7.9345 -7.9030 -7.9030 -7.8814 -7.8814 -7.8663 -7.8663 -7.7882 -7.7882 -7.7685 -7.7685 -7.7236 -7.7236 -7.7152 -7.7152 -7.6717 -7.6717 -7.6437 -7.6437 -7.6037 -7.6037 -7.5919 -7.5919 -7.5642 -7.5642 -7.5543 -7.5543 -7.5120 -7.5120 -7.4969 -7.4969 -7.4860 -7.4860 -7.4758 -7.4758 -7.4509 -7.4509 -7.4329 -7.4329 -7.4238 -7.4238 -7.4155 -7.4155 1.3850 1.3850 1.4325 1.4325 1.6174 1.6174 1.7028 1.7028 1.7188 1.7188 1.7350 1.7350 1.7387 1.7387 1.7649 1.7649 1.9744 1.9744 2.0088 2.0088 2.3463 2.3463 2.4218 2.4218 2.4553 2.4553 2.4731 2.4731 2.5430 2.5430 2.5680 2.5680 2.7877 2.7877 2.8751 2.8751 2.9504 2.9504 2.9757 2.9757 3.0968 3.0968 3.1450 3.1450 3.4584 3.4584 3.4700 3.4700 3.4810 3.4810 3.4967 3.4967 3.5328 3.5328 3.5765 3.5765 3.6552 3.6552 3.6982 3.6982 3.7433 3.7433 3.7868 3.7868 3.9156 3.9156 4.0037 4.0037 4.0459 4.0459 4.0638 4.0638 8.5764 8.5764 8.6489 8.6489 8.8713 8.8713 9.1476 9.1476 9.2506 9.2506 9.2981 9.2981 9.8100 9.8100 9.8467 9.8467 9.8930 9.8930 9.9450 9.9450 10.0879 10.0879 10.1540 10.1540 10.2504 10.2504 10.2831 10.2831 10.4378 10.4379 10.4661 10.4662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2812-0.0000 ( 17609 PWs) bands (ev): -24.1986 -24.1986 -24.1842 -24.1842 -24.1663 -24.1663 -24.1552 -24.1552 -24.1529 -24.1529 -24.1521 -24.1521 -24.1246 -24.1246 -24.1223 -24.1223 -11.8271 -11.8271 -11.8026 -11.8026 -11.4676 -11.4676 -11.4528 -11.4528 -11.3351 -11.3351 -11.3192 -11.3192 -11.2914 -11.2914 -11.2695 -11.2695 -10.9392 -10.9392 -10.9364 -10.9364 -10.8762 -10.8762 -10.8671 -10.8671 -7.9781 -7.9781 -7.9608 -7.9608 -7.9213 -7.9213 -7.9071 -7.9071 -7.8716 -7.8716 -7.8417 -7.8417 -7.7951 -7.7951 -7.7726 -7.7726 -7.7198 -7.7198 -7.7045 -7.7045 -7.6636 -7.6636 -7.6440 -7.6440 -7.6208 -7.6208 -7.6098 -7.6098 -7.5720 -7.5720 -7.5380 -7.5380 -7.5138 -7.5138 -7.5004 -7.5004 -7.4815 -7.4815 -7.4677 -7.4677 -7.4520 -7.4520 -7.4480 -7.4480 -7.4185 -7.4185 -7.4109 -7.4109 1.3464 1.3464 1.4019 1.4019 1.6118 1.6118 1.6918 1.6918 1.7015 1.7015 1.7280 1.7280 1.7369 1.7369 1.7548 1.7548 1.9060 1.9060 1.9422 1.9422 2.2622 2.2622 2.3410 2.3410 2.4538 2.4538 2.4816 2.4816 2.4980 2.4980 2.5094 2.5094 2.8533 2.8533 2.9178 2.9178 3.0241 3.0241 3.0495 3.0495 3.2670 3.2670 3.3513 3.3513 3.4291 3.4291 3.4319 3.4319 3.4897 3.4897 3.5145 3.5145 3.5305 3.5305 3.5530 3.5530 3.7129 3.7129 3.7355 3.7355 3.8154 3.8154 3.8747 3.8747 3.8791 3.8791 3.9003 3.9003 3.9275 3.9275 4.0347 4.0347 8.6355 8.6355 8.7682 8.7682 8.9775 8.9775 9.2846 9.2846 9.3916 9.3916 9.6737 9.6737 9.7816 9.7816 9.8187 9.8187 9.8817 9.8817 9.9093 9.9093 10.0302 10.0302 10.1364 10.1364 10.2747 10.2747 10.3234 10.3234 10.3604 10.3604 10.3785 10.3785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2812 0.1886 ( 17615 PWs) bands (ev): -24.1956 -24.1956 -24.1885 -24.1885 -24.1650 -24.1650 -24.1597 -24.1597 -24.1509 -24.1509 -24.1484 -24.1484 -24.1247 -24.1247 -24.1234 -24.1234 -11.8198 -11.8198 -11.8075 -11.8075 -11.4645 -11.4645 -11.4572 -11.4572 -11.3305 -11.3305 -11.3228 -11.3228 -11.2878 -11.2878 -11.2769 -11.2769 -10.9379 -10.9379 -10.9362 -10.9362 -10.8741 -10.8741 -10.8695 -10.8695 -7.9704 -7.9704 -7.9610 -7.9610 -7.9248 -7.9248 -7.9137 -7.9137 -7.8640 -7.8640 -7.8473 -7.8473 -7.7788 -7.7788 -7.7675 -7.7675 -7.7231 -7.7231 -7.7151 -7.7151 -7.6597 -7.6597 -7.6505 -7.6505 -7.6166 -7.6166 -7.6105 -7.6105 -7.5661 -7.5661 -7.5486 -7.5486 -7.5108 -7.5108 -7.4957 -7.4957 -7.4829 -7.4829 -7.4711 -7.4711 -7.4511 -7.4511 -7.4484 -7.4484 -7.4200 -7.4200 -7.4167 -7.4167 1.3790 1.3790 1.4104 1.4104 1.6162 1.6162 1.6398 1.6398 1.7004 1.7004 1.7142 1.7142 1.7652 1.7652 1.7701 1.7701 1.9149 1.9149 1.9340 1.9340 2.2713 2.2713 2.3099 2.3099 2.4555 2.4555 2.4770 2.4770 2.4998 2.4998 2.5095 2.5095 2.8700 2.8700 2.9022 2.9022 3.0317 3.0317 3.0464 3.0464 3.2898 3.2898 3.3330 3.3330 3.4183 3.4183 3.4249 3.4249 3.5022 3.5022 3.5117 3.5117 3.5362 3.5362 3.5588 3.5588 3.7090 3.7090 3.7192 3.7192 3.8315 3.8315 3.8580 3.8580 3.8843 3.8843 3.8936 3.8936 3.9554 3.9554 4.0087 4.0087 8.6886 8.6886 8.7673 8.7673 9.1213 9.1213 9.3105 9.3105 9.4058 9.4058 9.5565 9.5565 9.7862 9.7862 9.8199 9.8199 9.9030 9.9030 9.9144 9.9144 10.0131 10.0131 10.0573 10.0573 10.1456 10.1456 10.2166 10.2166 10.2892 10.2892 10.3868 10.3869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 17506 PWs) bands (ev): -24.1808 -24.1808 -24.1808 -24.1808 -24.1647 -24.1647 -24.1647 -24.1647 -24.1494 -24.1494 -24.1494 -24.1494 -24.1333 -24.1333 -24.1333 -24.1333 -11.5791 -11.5791 -11.5791 -11.5791 -11.5698 -11.5698 -11.5698 -11.5698 -11.3727 -11.3727 -11.3727 -11.3727 -11.3655 -11.3655 -11.3655 -11.3655 -10.9182 -10.9182 -10.9182 -10.9182 -10.9039 -10.9039 -10.9039 -10.9039 -7.9800 -7.9800 -7.9800 -7.9800 -7.8969 -7.8969 -7.8969 -7.8969 -7.8739 -7.8739 -7.8739 -7.8739 -7.8210 -7.8210 -7.8210 -7.8210 -7.7141 -7.7141 -7.7141 -7.7141 -7.6630 -7.6630 -7.6630 -7.6630 -7.5668 -7.5668 -7.5668 -7.5668 -7.5344 -7.5344 -7.5344 -7.5344 -7.4980 -7.4980 -7.4980 -7.4980 -7.4792 -7.4792 -7.4792 -7.4792 -7.4509 -7.4509 -7.4509 -7.4509 -7.4245 -7.4245 -7.4245 -7.4245 1.3807 1.3807 1.3807 1.3807 1.5825 1.5825 1.5825 1.5825 1.9169 1.9169 1.9169 1.9169 1.9233 1.9233 1.9233 1.9233 2.3238 2.3238 2.3238 2.3238 2.4246 2.4246 2.4246 2.4246 2.5530 2.5530 2.5530 2.5530 2.6143 2.6143 2.6143 2.6143 2.6447 2.6447 2.6447 2.6447 2.6972 2.6972 2.6972 2.6972 2.9404 2.9404 2.9404 2.9404 3.1059 3.1059 3.1059 3.1059 3.5547 3.5547 3.5547 3.5547 3.6589 3.6589 3.6589 3.6589 3.7459 3.7459 3.7459 3.7459 3.7594 3.7594 3.7594 3.7594 3.9128 3.9128 3.9128 3.9128 3.9256 3.9256 3.9256 3.9256 9.1508 9.1508 9.1508 9.1508 9.3168 9.3168 9.3168 9.3168 9.3901 9.3901 9.3901 9.3901 9.6357 9.6357 9.6357 9.6357 9.9019 9.9019 9.9019 9.9019 10.1751 10.1751 10.1751 10.1751 10.2290 10.2290 10.2290 10.2290 10.4906 10.4906 10.4906 10.4906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1886 ( 17584 PWs) bands (ev): -24.1780 -24.1780 -24.1780 -24.1780 -24.1706 -24.1706 -24.1706 -24.1706 -24.1435 -24.1435 -24.1435 -24.1435 -24.1362 -24.1362 -24.1362 -24.1362 -11.5763 -11.5763 -11.5757 -11.5757 -11.5717 -11.5717 -11.5710 -11.5710 -11.3722 -11.3722 -11.3714 -11.3714 -11.3685 -11.3685 -11.3678 -11.3678 -10.9147 -10.9147 -10.9146 -10.9146 -10.9075 -10.9075 -10.9074 -10.9074 -7.9680 -7.9680 -7.9651 -7.9651 -7.9336 -7.9336 -7.9287 -7.9287 -7.8570 -7.8570 -7.8343 -7.8343 -7.8327 -7.8327 -7.8160 -7.8160 -7.7212 -7.7212 -7.7014 -7.7014 -7.6909 -7.6909 -7.6591 -7.6591 -7.5704 -7.5704 -7.5490 -7.5490 -7.5396 -7.5396 -7.5289 -7.5289 -7.4981 -7.4981 -7.4889 -7.4889 -7.4849 -7.4849 -7.4814 -7.4814 -7.4462 -7.4462 -7.4456 -7.4456 -7.4335 -7.4335 -7.4316 -7.4316 1.4268 1.4268 1.4275 1.4275 1.5270 1.5270 1.5280 1.5280 1.9088 1.9088 1.9129 1.9129 1.9139 1.9139 1.9170 1.9170 2.3678 2.3678 2.3690 2.3690 2.4188 2.4188 2.4198 2.4198 2.5577 2.5577 2.5584 2.5584 2.5890 2.5890 2.5892 2.5892 2.6631 2.6631 2.6645 2.6645 2.6865 2.6865 2.6874 2.6874 2.9778 2.9778 2.9809 2.9809 3.0599 3.0599 3.0633 3.0633 3.5828 3.5828 3.5837 3.5837 3.6349 3.6349 3.6366 3.6366 3.7530 3.7530 3.7531 3.7531 3.7575 3.7575 3.7594 3.7594 3.9103 3.9103 3.9111 3.9111 3.9153 3.9153 3.9156 3.9156 9.1921 9.1921 9.1950 9.1950 9.2820 9.2820 9.2852 9.2852 9.4611 9.4611 9.4619 9.4619 9.5989 9.5989 9.6035 9.6035 9.9344 9.9344 9.9362 9.9362 10.0757 10.0757 10.0768 10.0768 10.2581 10.2581 10.2624 10.2624 10.4619 10.4619 10.4709 10.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2812 0.0000 ( 17586 PWs) bands (ev): -24.1779 -24.1779 -24.1779 -24.1779 -24.1675 -24.1675 -24.1675 -24.1675 -24.1465 -24.1465 -24.1465 -24.1465 -24.1362 -24.1362 -24.1362 -24.1362 -11.5866 -11.5866 -11.5866 -11.5866 -11.5755 -11.5755 -11.5755 -11.5755 -11.3734 -11.3734 -11.3734 -11.3734 -11.3659 -11.3659 -11.3659 -11.3659 -10.9084 -10.9084 -10.9084 -10.9084 -10.9010 -10.9010 -10.9010 -10.9010 -7.9561 -7.9561 -7.9561 -7.9561 -7.9001 -7.9001 -7.9001 -7.9001 -7.8608 -7.8608 -7.8608 -7.8608 -7.8127 -7.8127 -7.8127 -7.8127 -7.7029 -7.7029 -7.7029 -7.7029 -7.6718 -7.6718 -7.6718 -7.6718 -7.5676 -7.5676 -7.5676 -7.5676 -7.5428 -7.5428 -7.5428 -7.5428 -7.5092 -7.5092 -7.5092 -7.5092 -7.4910 -7.4910 -7.4910 -7.4910 -7.4498 -7.4498 -7.4498 -7.4498 -7.4350 -7.4350 -7.4350 -7.4350 1.3988 1.3988 1.3988 1.3988 1.5099 1.5099 1.5099 1.5099 1.9187 1.9187 1.9187 1.9187 1.9229 1.9229 1.9229 1.9229 2.2882 2.2882 2.2882 2.2882 2.3862 2.3862 2.3862 2.3862 2.4907 2.4907 2.4907 2.4907 2.5358 2.5358 2.5358 2.5358 2.6134 2.6134 2.6134 2.6134 2.6542 2.6542 2.6542 2.6542 3.1766 3.1766 3.1766 3.1766 3.2771 3.2771 3.2771 3.2771 3.6361 3.6361 3.6361 3.6361 3.6675 3.6675 3.6675 3.6675 3.6918 3.6918 3.6918 3.6918 3.7294 3.7294 3.7294 3.7294 3.8806 3.8806 3.8806 3.8806 3.9270 3.9270 3.9270 3.9270 9.1355 9.1355 9.1355 9.1355 9.2453 9.2453 9.2453 9.2453 9.6288 9.6288 9.6288 9.6288 9.7838 9.7838 9.7838 9.7838 10.0385 10.0385 10.0385 10.0385 10.1123 10.1123 10.1123 10.1123 10.1530 10.1530 10.1530 10.1530 10.3796 10.3796 10.3796 10.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2812 0.1886 ( 17606 PWs) bands (ev): -24.1758 -24.1758 -24.1758 -24.1758 -24.1708 -24.1708 -24.1708 -24.1708 -24.1433 -24.1433 -24.1433 -24.1433 -24.1383 -24.1383 -24.1383 -24.1383 -11.5833 -11.5833 -11.5830 -11.5830 -11.5777 -11.5777 -11.5773 -11.5773 -11.3726 -11.3726 -11.3722 -11.3722 -11.3687 -11.3687 -11.3683 -11.3683 -10.9066 -10.9066 -10.9065 -10.9065 -10.9028 -10.9028 -10.9028 -10.9028 -7.9497 -7.9497 -7.9462 -7.9462 -7.9240 -7.9240 -7.9235 -7.9235 -7.8425 -7.8425 -7.8338 -7.8338 -7.8203 -7.8203 -7.8142 -7.8142 -7.7055 -7.7055 -7.6922 -7.6922 -7.6893 -7.6893 -7.6689 -7.6689 -7.5759 -7.5759 -7.5555 -7.5555 -7.5465 -7.5465 -7.5378 -7.5378 -7.5066 -7.5066 -7.5039 -7.5039 -7.4948 -7.4948 -7.4941 -7.4941 -7.4526 -7.4526 -7.4493 -7.4493 -7.4366 -7.4366 -7.4362 -7.4362 1.4267 1.4267 1.4270 1.4270 1.4824 1.4824 1.4827 1.4827 1.9113 1.9113 1.9138 1.9138 1.9148 1.9148 1.9168 1.9168 2.3224 2.3224 2.3235 2.3235 2.3745 2.3745 2.3749 2.3749 2.4959 2.4959 2.4962 2.4962 2.5219 2.5219 2.5224 2.5224 2.6261 2.6261 2.6269 2.6269 2.6457 2.6457 2.6464 2.6464 3.1962 3.1962 3.1984 3.1984 3.2460 3.2460 3.2484 3.2484 3.6311 3.6311 3.6337 3.6337 3.6473 3.6473 3.6491 3.6491 3.7168 3.7168 3.7169 3.7169 3.7384 3.7384 3.7392 3.7392 3.8870 3.8870 3.8871 3.8871 3.9117 3.9117 3.9117 3.9117 9.1735 9.1735 9.1753 9.1753 9.2320 9.2320 9.2342 9.2342 9.6646 9.6646 9.6666 9.6666 9.7443 9.7443 9.7496 9.7496 10.0040 10.0040 10.0065 10.0065 10.0675 10.0675 10.0691 10.0691 10.2670 10.2670 10.2728 10.2728 10.3910 10.3910 10.3916 10.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.1728 ev ! total energy = -900.27051153 Ry Harris-Foulkes estimate = -900.27051153 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -297.51897082 Ry hartree contribution = 228.00227259 Ry xc contribution = -206.51336186 Ry ewald contribution = -624.24045145 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file K2ZrO3.save init_run : 14.04s CPU 9.89s WALL ( 1 calls) electrons : 481.62s CPU 360.36s WALL ( 1 calls) Called by init_run: wfcinit : 12.04s CPU 8.55s WALL ( 1 calls) potinit : 0.26s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 373.98s CPU 302.68s WALL ( 15 calls) sum_band : 96.64s CPU 50.66s WALL ( 15 calls) v_of_rho : 0.68s CPU 0.34s WALL ( 16 calls) v_h : 0.14s CPU 0.07s WALL ( 16 calls) v_xc : 0.54s CPU 0.28s WALL ( 16 calls) newd : 10.07s CPU 6.00s WALL ( 16 calls) mix_rho : 0.48s CPU 0.24s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.92s CPU 1.03s WALL ( 372 calls) cegterg : 352.80s CPU 291.61s WALL ( 180 calls) Called by sum_band: sum_band:bec : 7.14s CPU 3.65s WALL ( 180 calls) addusdens : 5.02s CPU 3.35s WALL ( 15 calls) Called by *egterg: h_psi : 217.42s CPU 155.78s WALL ( 941 calls) s_psi : 20.42s CPU 20.38s WALL ( 941 calls) g_psi : 0.40s CPU 0.47s WALL ( 749 calls) cdiaghg : 71.90s CPU 72.74s WALL ( 929 calls) cegterg:over : 17.15s CPU 17.16s WALL ( 749 calls) cegterg:upda : 16.17s CPU 16.46s WALL ( 749 calls) cegterg:last : 5.38s CPU 5.41s WALL ( 180 calls) cdiaghg:chol : 4.74s CPU 4.86s WALL ( 929 calls) cdiaghg:inve : 3.57s CPU 3.61s WALL ( 929 calls) cdiaghg:para : 6.96s CPU 6.99s WALL ( 1858 calls) Called by h_psi: h_psi:vloc : 176.67s CPU 115.69s WALL ( 941 calls) h_psi:vnl : 39.32s CPU 39.00s WALL ( 941 calls) add_vuspsi : 19.41s CPU 19.44s WALL ( 941 calls) General routines calbec : 39.01s CPU 29.30s WALL ( 1121 calls) fft : 1.61s CPU 0.81s WALL ( 480 calls) ffts : 0.27s CPU 0.14s WALL ( 124 calls) fftw : 222.28s CPU 136.31s WALL ( 459772 calls) interpolate : 0.53s CPU 0.27s WALL ( 124 calls) Parallel routines fft_scatter : 63.24s CPU 44.54s WALL ( 460376 calls) PWSCF : 8m22.86s CPU 6m41.07s WALL This run was terminated on: 1:27:21 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=