Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 11:53:26 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 39 22 6 2401 1035 152 Max 40 23 7 2412 1061 157 Sum 2843 1631 461 173157 75511 11157 bravais-lattice index = 14 lattice parameter (alat) = 9.6244 a.u. unit-cell volume = 1733.0191 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 9.624374 celldm(2)= 1.182015 celldm(3)= 1.644610 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 1.182015 0.000000 ) a(3) = ( 0.000000 0.000000 1.644610 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.846013 -0.000000 ) b(3) = ( 0.000000 0.000000 0.608047 ) PseudoPot. # 1 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. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5910073 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8223051 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5910073 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8223051 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5910073 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8223051 ) 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 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5910073 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8223051 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 18 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 0.2026823), wk = 0.0333333 k( 3) = ( 0.0000000 0.2115033 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2115033 0.2026823), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4230066 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4230066 0.2026823), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2026823), wk = 0.0666667 k( 9) = ( 0.2000000 0.2115033 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2115033 0.2026823), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4230066 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4230066 0.2026823), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2026823), wk = 0.0666667 k( 15) = ( 0.4000000 0.2115033 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2115033 0.2026823), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4230066 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4230066 0.2026823), wk = 0.0666667 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 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 173157 G-vectors FFT dimensions: ( 60, 72, 96) Smooth grid: 75511 G-vectors FFT dimensions: ( 45, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 276, 154) NL pseudopotentials 0.76 Mb ( 138, 360) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2403) G-vector shells 0.01 Mb ( 1221) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.59 Mb ( 276, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.69 Mb ( 360, 2, 154) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 127.96943, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 55.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 24.7 secs total energy = -719.26783613 Ry Harris-Foulkes estimate = -721.83807121 Ry estimated scf accuracy < 3.62261806 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-03, avg # of iterations = 4.3 total cpu time spent up to now is 40.1 secs total energy = -720.20743669 Ry Harris-Foulkes estimate = -722.18203927 Ry estimated scf accuracy < 4.18039614 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-03, avg # of iterations = 1.6 total cpu time spent up to now is 48.1 secs total energy = -720.30800566 Ry Harris-Foulkes estimate = -720.59400536 Ry estimated scf accuracy < 0.51499489 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 5.3 total cpu time spent up to now is 66.9 secs total energy = -720.98267123 Ry Harris-Foulkes estimate = -721.31457028 Ry estimated scf accuracy < 0.95676067 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 1.3 total cpu time spent up to now is 74.7 secs total energy = -720.90207879 Ry Harris-Foulkes estimate = -721.02351969 Ry estimated scf accuracy < 0.28820940 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 2.9 total cpu time spent up to now is 86.5 secs total energy = -721.03549637 Ry Harris-Foulkes estimate = -721.04819113 Ry estimated scf accuracy < 0.03011640 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.35E-05, avg # of iterations = 10.6 total cpu time spent up to now is 108.8 secs total energy = -721.04255955 Ry Harris-Foulkes estimate = -721.04339249 Ry estimated scf accuracy < 0.00113389 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-07, avg # of iterations = 7.3 total cpu time spent up to now is 132.1 secs total energy = -721.04262643 Ry Harris-Foulkes estimate = -721.04413231 Ry estimated scf accuracy < 0.00274251 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-07, avg # of iterations = 3.0 total cpu time spent up to now is 146.4 secs total energy = -721.04340383 Ry Harris-Foulkes estimate = -721.04344251 Ry estimated scf accuracy < 0.00021322 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 1.0 total cpu time spent up to now is 154.3 secs total energy = -721.04335572 Ry Harris-Foulkes estimate = -721.04340688 Ry estimated scf accuracy < 0.00012889 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 3.1 total cpu time spent up to now is 165.8 secs total energy = -721.04338265 Ry Harris-Foulkes estimate = -721.04338284 Ry estimated scf accuracy < 0.00000043 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-10, avg # of iterations = 4.1 total cpu time spent up to now is 183.1 secs total energy = -721.04338327 Ry Harris-Foulkes estimate = -721.04338327 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 190.9 secs total energy = -721.04338323 Ry Harris-Foulkes estimate = -721.04338327 Ry estimated scf accuracy < 0.00000015 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 1.3 total cpu time spent up to now is 198.8 secs total energy = -721.04338321 Ry Harris-Foulkes estimate = -721.04338324 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-11, avg # of iterations = 3.6 total cpu time spent up to now is 210.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9443 PWs) bands (ev): -26.6104 -26.6104 -26.5909 -26.5909 -26.5828 -26.5828 -26.5743 -26.5743 -16.2414 -16.2414 -16.1874 -16.1874 -16.0251 -16.0251 -15.9511 -15.9511 -13.1239 -13.1239 -13.0099 -13.0099 -12.9444 -12.9444 -12.8670 -12.8670 -12.8614 -12.8614 -12.8486 -12.8486 -12.8408 -12.8408 -12.7451 -12.7451 -9.5325 -9.5325 -9.4134 -9.4134 -9.3355 -9.3355 -9.2957 -9.2957 -8.4579 -8.4579 -8.4298 -8.4298 -8.3360 -8.3360 -8.2626 -8.2626 -8.2136 -8.2136 -8.2049 -8.2049 -8.1891 -8.1891 -8.1579 -8.1579 -2.2499 -2.2499 -1.9138 -1.9138 -1.5818 -1.5818 -1.4996 -1.4996 -0.9964 -0.9964 -0.7347 -0.7347 -0.3536 -0.3536 -0.3048 -0.3048 -0.0463 -0.0463 0.0915 0.0915 0.1194 0.1194 0.1867 0.1867 0.2293 0.2293 0.2412 0.2412 0.9384 0.9384 1.1186 1.1186 2.9838 2.9838 3.2963 3.2963 3.4494 3.4494 3.5991 3.5991 3.7129 3.7129 3.8053 3.8053 3.8363 3.8363 3.9794 3.9794 4.0647 4.0647 4.1305 4.1305 4.1717 4.1717 4.2495 4.2495 4.2848 4.2848 4.5013 4.5013 4.5941 4.5941 4.6987 4.6987 4.9651 4.9651 5.4325 5.4325 5.6602 5.6602 5.7151 5.7151 10.1975 10.1975 10.7396 10.7396 10.9817 10.9817 11.7839 11.7839 11.8246 11.8246 12.5815 12.5815 12.6544 12.6544 12.7901 12.7901 13.1402 13.1402 13.6596 13.6596 13.6852 13.6852 13.9012 13.9012 13.9545 13.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2027 ( 9456 PWs) bands (ev): -26.6067 -26.6067 -26.5978 -26.5978 -26.5786 -26.5786 -26.5752 -26.5752 -16.2280 -16.2280 -16.2010 -16.2010 -16.0070 -16.0070 -15.9700 -15.9700 -13.0990 -13.0990 -13.0433 -13.0433 -12.9295 -12.9295 -12.8946 -12.8946 -12.8557 -12.8557 -12.8441 -12.8441 -12.8100 -12.8100 -12.7650 -12.7650 -9.4842 -9.4842 -9.3999 -9.3999 -9.3694 -9.3694 -9.3261 -9.3261 -8.4085 -8.4085 -8.3830 -8.3830 -8.3188 -8.3188 -8.2793 -8.2793 -8.2688 -8.2688 -8.2209 -8.2209 -8.2013 -8.2013 -8.1783 -8.1783 -2.0971 -2.0971 -1.8126 -1.8126 -1.7656 -1.7656 -1.6055 -1.6055 -0.9401 -0.9401 -0.8095 -0.8095 -0.2517 -0.2517 -0.1656 -0.1656 -0.0223 -0.0223 0.0139 0.0139 0.0727 0.0727 0.1128 0.1128 0.1917 0.1917 0.2155 0.2155 0.9866 0.9866 1.0752 1.0752 3.2456 3.2456 3.3814 3.3814 3.5749 3.5749 3.5931 3.5931 3.6130 3.6130 3.7771 3.7771 3.8364 3.8364 3.8771 3.8771 3.9280 3.9280 3.9588 3.9588 4.2004 4.2004 4.2554 4.2554 4.3666 4.3666 4.5237 4.5237 4.5681 4.5681 4.5907 4.5907 5.1601 5.1601 5.5003 5.5003 5.5385 5.5385 5.6191 5.6191 10.4067 10.4067 10.7988 10.7988 11.0230 11.0230 11.5353 11.5353 12.0784 12.0784 12.4892 12.4892 12.5344 12.5344 12.6768 12.6768 13.0361 13.0361 13.3452 13.3452 13.9329 13.9329 14.0839 14.0839 14.1794 14.1795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2115-0.0000 ( 9441 PWs) bands (ev): -26.6052 -26.6052 -26.5899 -26.5899 -26.5839 -26.5839 -26.5794 -26.5794 -16.2031 -16.2031 -16.1624 -16.1624 -16.0514 -16.0514 -15.9942 -15.9942 -13.0900 -13.0900 -12.9836 -12.9836 -12.9460 -12.9460 -12.9117 -12.9117 -12.8873 -12.8873 -12.8607 -12.8607 -12.8205 -12.8205 -12.7475 -12.7475 -9.5101 -9.5101 -9.4149 -9.4149 -9.3455 -9.3455 -9.3048 -9.3048 -8.4349 -8.4349 -8.4013 -8.4013 -8.3335 -8.3335 -8.2672 -8.2672 -8.2382 -8.2382 -8.2138 -8.2138 -8.1946 -8.1946 -8.1674 -8.1674 -2.1379 -2.1379 -1.8815 -1.8815 -1.6303 -1.6303 -1.5974 -1.5974 -0.7428 -0.7428 -0.5044 -0.5044 -0.2972 -0.2972 -0.2615 -0.2615 -0.0236 -0.0236 0.0363 0.0363 0.0914 0.0914 0.1165 0.1165 0.2286 0.2286 0.2369 0.2369 0.6702 0.6702 0.7444 0.7444 3.0198 3.0198 3.2642 3.2642 3.4443 3.4443 3.8240 3.8240 3.8370 3.8370 3.8574 3.8574 3.9045 3.9045 3.9746 3.9746 4.0424 4.0424 4.0736 4.0736 4.1820 4.1820 4.2114 4.2114 4.2538 4.2538 4.3899 4.3899 4.4886 4.4886 4.5875 4.5875 5.0205 5.0205 5.3379 5.3379 5.6978 5.6978 5.7219 5.7219 10.4155 10.4155 10.9061 10.9061 10.9266 10.9266 11.6115 11.6115 12.0592 12.0592 12.4848 12.4848 12.8327 12.8327 12.9183 12.9183 12.9981 12.9981 13.5686 13.5686 13.6611 13.6611 13.7026 13.7026 14.0441 14.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2115 0.2027 ( 9431 PWs) bands (ev): -26.6022 -26.6022 -26.5951 -26.5951 -26.5813 -26.5813 -26.5797 -26.5797 -16.1930 -16.1930 -16.1727 -16.1727 -16.0373 -16.0373 -16.0088 -16.0088 -13.0679 -13.0679 -13.0173 -13.0173 -12.9248 -12.9248 -12.8923 -12.8923 -12.8896 -12.8896 -12.8692 -12.8692 -12.8148 -12.8148 -12.7727 -12.7727 -9.4670 -9.4670 -9.3959 -9.3959 -9.3779 -9.3779 -9.3374 -9.3374 -8.3952 -8.3952 -8.3616 -8.3616 -8.3104 -8.3104 -8.2844 -8.2844 -8.2730 -8.2730 -8.2335 -8.2335 -8.2072 -8.2072 -8.1876 -8.1876 -2.0186 -2.0186 -1.8073 -1.8073 -1.7646 -1.7646 -1.6626 -1.6626 -0.7034 -0.7034 -0.5805 -0.5805 -0.2270 -0.2270 -0.1530 -0.1530 -0.0519 -0.0519 0.0280 0.0280 0.0355 0.0355 0.1011 0.1011 0.1889 0.1889 0.2078 0.2078 0.6859 0.6859 0.7256 0.7256 3.2691 3.2691 3.4244 3.4244 3.5201 3.5201 3.6939 3.6939 3.7472 3.7472 3.7949 3.7949 3.8856 3.8856 3.9098 3.9098 3.9412 3.9412 4.0251 4.0251 4.2020 4.2020 4.2149 4.2149 4.3112 4.3112 4.4070 4.4070 4.4579 4.4579 4.4950 4.4950 5.2003 5.2003 5.4346 5.4346 5.5536 5.5536 5.6182 5.6182 10.5614 10.5614 10.8152 10.8152 11.1154 11.1154 11.4833 11.4833 12.2589 12.2589 12.4521 12.4521 12.5505 12.5505 12.9613 12.9613 13.1639 13.1639 13.4004 13.4004 13.7032 13.7032 13.8682 13.8682 14.0028 14.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4230 0.0000 ( 9444 PWs) bands (ev): -26.5929 -26.5929 -26.5929 -26.5929 -26.5862 -26.5862 -26.5862 -26.5862 -16.1179 -16.1179 -16.1179 -16.1179 -16.0906 -16.0906 -16.0906 -16.0906 -13.0050 -13.0050 -13.0050 -13.0050 -12.9279 -12.9279 -12.9279 -12.9279 -12.9204 -12.9204 -12.9204 -12.9204 -12.7736 -12.7736 -12.7736 -12.7736 -9.4563 -9.4563 -9.4563 -9.4563 -9.3305 -9.3305 -9.3305 -9.3305 -8.3807 -8.3807 -8.3807 -8.3807 -8.3220 -8.3220 -8.3220 -8.3220 -8.2355 -8.2355 -8.2355 -8.2355 -8.1867 -8.1867 -8.1867 -8.1867 -1.8883 -1.8883 -1.8883 -1.8883 -1.7357 -1.7357 -1.7357 -1.7357 -0.2064 -0.2064 -0.2064 -0.2064 -0.1131 -0.1131 -0.1131 -0.1131 0.0182 0.0182 0.0182 0.0182 0.0331 0.0331 0.0331 0.0331 0.0910 0.0910 0.0910 0.0910 0.2305 0.2305 0.2305 0.2305 3.1118 3.1118 3.1118 3.1118 3.7721 3.7721 3.7721 3.7721 3.9576 3.9576 3.9576 3.9576 3.9831 3.9831 3.9831 3.9831 4.1041 4.1041 4.1041 4.1041 4.1197 4.1197 4.1197 4.1197 4.3058 4.3058 4.3058 4.3058 4.3198 4.3198 4.3198 4.3198 5.1677 5.1677 5.1677 5.1677 5.7258 5.7258 5.7258 5.7258 10.8228 10.8228 10.8228 10.8228 11.0971 11.0971 11.0971 11.0971 12.5582 12.5582 12.5582 12.5582 13.0399 13.0399 13.0399 13.0399 13.2783 13.2783 13.2783 13.2783 13.5706 13.5706 13.5706 13.5707 13.7346 13.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4230 0.2027 ( 9412 PWs) bands (ev): -26.5919 -26.5919 -26.5919 -26.5919 -26.5871 -26.5871 -26.5871 -26.5871 -16.1120 -16.1120 -16.1120 -16.1120 -16.0968 -16.0968 -16.0968 -16.0968 -12.9979 -12.9979 -12.9979 -12.9979 -12.9281 -12.9281 -12.9281 -12.9281 -12.9046 -12.9046 -12.9046 -12.9046 -12.7973 -12.7973 -12.7973 -12.7973 -9.4268 -9.4268 -9.4268 -9.4268 -9.3616 -9.3616 -9.3616 -9.3616 -8.3593 -8.3593 -8.3593 -8.3593 -8.2977 -8.2977 -8.2977 -8.2977 -8.2608 -8.2608 -8.2608 -8.2608 -8.2055 -8.2055 -8.2055 -8.2055 -1.8456 -1.8456 -1.8456 -1.8456 -1.7671 -1.7671 -1.7671 -1.7671 -0.1989 -0.1989 -0.1989 -0.1989 -0.1461 -0.1461 -0.1461 -0.1461 0.0196 0.0196 0.0196 0.0196 0.0644 0.0644 0.0644 0.0644 0.0884 0.0884 0.0884 0.0884 0.1936 0.1936 0.1936 0.1936 3.3252 3.3252 3.3252 3.3252 3.7681 3.7681 3.7681 3.7681 3.8119 3.8119 3.8119 3.8119 3.9162 3.9162 3.9162 3.9162 4.1142 4.1142 4.1142 4.1142 4.1368 4.1368 4.1368 4.1368 4.2603 4.2603 4.2603 4.2603 4.3202 4.3202 4.3202 4.3202 5.3079 5.3079 5.3079 5.3079 5.5908 5.5908 5.5908 5.5908 10.9102 10.9102 10.9102 10.9102 11.0545 11.0545 11.0545 11.0545 12.4722 12.4722 12.4722 12.4722 13.1267 13.1267 13.1267 13.1267 13.4134 13.4134 13.4134 13.4134 13.6959 13.6959 13.6959 13.6959 13.9130 13.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 9453 PWs) bands (ev): -26.6071 -26.6071 -26.5888 -26.5888 -26.5848 -26.5848 -26.5753 -26.5753 -16.2428 -16.2428 -16.1995 -16.1995 -16.0054 -16.0054 -15.9451 -15.9451 -13.1357 -13.1357 -13.0419 -13.0419 -12.9815 -12.9815 -12.9229 -12.9229 -12.8678 -12.8678 -12.8618 -12.8618 -12.8306 -12.8306 -12.7340 -12.7340 -9.4854 -9.4854 -9.4022 -9.4022 -9.3430 -9.3430 -9.2944 -9.2944 -8.4154 -8.4154 -8.3786 -8.3786 -8.3070 -8.3070 -8.2648 -8.2648 -8.2501 -8.2501 -8.2032 -8.2032 -8.1717 -8.1717 -8.1484 -8.1484 -2.0603 -2.0603 -1.7994 -1.7994 -1.4540 -1.4540 -1.4337 -1.4337 -0.9600 -0.9600 -0.7302 -0.7302 -0.4371 -0.4371 -0.4121 -0.4121 -0.0271 -0.0271 0.0625 0.0625 0.0942 0.0942 0.1555 0.1555 0.2052 0.2052 0.2432 0.2432 0.9603 0.9603 1.1076 1.1076 3.0981 3.0981 3.3657 3.3657 3.4321 3.4321 3.5895 3.5895 3.6458 3.6458 3.6943 3.6943 3.8231 3.8231 3.8958 3.8958 4.0465 4.0465 4.0612 4.0612 4.0902 4.0902 4.1313 4.1313 4.2941 4.2941 4.4615 4.4615 4.4955 4.4955 4.6589 4.6589 4.9323 4.9323 5.2836 5.2836 5.5430 5.5430 5.5444 5.5444 10.3928 10.3928 10.9831 10.9831 11.0075 11.0075 11.8070 11.8070 12.0215 12.0215 12.5873 12.5873 12.6100 12.6100 12.8458 12.8458 13.0953 13.0953 13.4772 13.4772 13.8220 13.8220 13.9383 13.9383 14.0361 14.0361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.2027 ( 9425 PWs) bands (ev): -26.6038 -26.6038 -26.5959 -26.5959 -26.5799 -26.5799 -26.5764 -26.5764 -16.2322 -16.2322 -16.2105 -16.2105 -15.9906 -15.9906 -15.9605 -15.9605 -13.1157 -13.1157 -13.0691 -13.0691 -12.9573 -12.9573 -12.9227 -12.9227 -12.8924 -12.8924 -12.8804 -12.8804 -12.7908 -12.7908 -12.7466 -12.7466 -9.4510 -9.4510 -9.3934 -9.3934 -9.3741 -9.3741 -9.3093 -9.3093 -8.3810 -8.3810 -8.3434 -8.3434 -8.3005 -8.3005 -8.2871 -8.2871 -8.2572 -8.2572 -8.2350 -8.2350 -8.1841 -8.1841 -8.1562 -8.1562 -1.9254 -1.9254 -1.7101 -1.7101 -1.6279 -1.6279 -1.5278 -1.5278 -0.9090 -0.9090 -0.7936 -0.7936 -0.3551 -0.3551 -0.2419 -0.2419 -0.1423 -0.1423 0.0137 0.0137 0.1032 0.1032 0.1459 0.1459 0.1816 0.1816 0.2137 0.2137 0.9997 0.9997 1.0724 1.0724 3.2725 3.2725 3.4248 3.4248 3.4802 3.4802 3.5716 3.5716 3.5976 3.5976 3.7059 3.7059 3.7387 3.7387 3.7998 3.7998 3.9095 3.9095 4.0241 4.0241 4.1015 4.1015 4.1666 4.1666 4.3103 4.3103 4.4208 4.4208 4.5358 4.5358 4.6323 4.6323 5.0939 5.0939 5.3752 5.3752 5.4085 5.4085 5.5132 5.5132 10.5535 10.5535 10.8600 10.8600 11.2015 11.2015 11.6071 11.6071 12.2506 12.2506 12.5090 12.5090 12.5337 12.5337 12.7660 12.7660 13.0200 13.0200 13.2281 13.2281 13.8673 13.8673 13.9872 13.9873 14.1853 14.1854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2115-0.0000 ( 9433 PWs) bands (ev): -26.6025 -26.6025 -26.5883 -26.5883 -26.5852 -26.5852 -26.5798 -26.5798 -16.2029 -16.2029 -16.1705 -16.1705 -16.0363 -16.0363 -15.9896 -15.9896 -13.1214 -13.1214 -13.0232 -13.0232 -13.0193 -13.0193 -12.9260 -12.9260 -12.8647 -12.8647 -12.8407 -12.8407 -12.8384 -12.8384 -12.7470 -12.7470 -9.4695 -9.4695 -9.4058 -9.4058 -9.3467 -9.3467 -9.3015 -9.3015 -8.3998 -8.3998 -8.3533 -8.3533 -8.3144 -8.3144 -8.2757 -8.2757 -8.2508 -8.2508 -8.2050 -8.2050 -8.1926 -8.1926 -8.1422 -8.1422 -1.9691 -1.9691 -1.7673 -1.7673 -1.5203 -1.5203 -1.5088 -1.5088 -0.7083 -0.7083 -0.4974 -0.4974 -0.3708 -0.3708 -0.3510 -0.3510 -0.0389 -0.0389 0.0200 0.0200 0.0529 0.0529 0.1404 0.1404 0.1718 0.1718 0.2323 0.2323 0.6896 0.6896 0.7424 0.7424 3.0899 3.0899 3.2611 3.2611 3.5132 3.5132 3.7066 3.7066 3.7198 3.7198 3.8567 3.8567 3.8796 3.8796 3.9352 3.9352 4.0238 4.0238 4.0466 4.0466 4.0661 4.0661 4.1049 4.1049 4.2759 4.2759 4.3688 4.3688 4.3988 4.3988 4.5566 4.5566 4.9728 4.9728 5.2168 5.2168 5.5499 5.5499 5.5572 5.5572 10.5935 10.5935 10.9854 10.9854 11.0725 11.0725 11.6850 11.6850 12.2425 12.2425 12.5275 12.5275 12.7855 12.7855 13.0037 13.0037 13.0876 13.0876 13.5492 13.5492 13.6007 13.6007 13.9004 13.9004 14.0528 14.0528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2115 0.2027 ( 9446 PWs) bands (ev): -26.5999 -26.5999 -26.5936 -26.5936 -26.5822 -26.5822 -26.5803 -26.5803 -16.1950 -16.1950 -16.1788 -16.1788 -16.0249 -16.0249 -16.0015 -16.0015 -13.0968 -13.0968 -13.0500 -13.0500 -12.9822 -12.9822 -12.9335 -12.9335 -12.8829 -12.8829 -12.8712 -12.8712 -12.8023 -12.8023 -12.7624 -12.7624 -9.4388 -9.4388 -9.3983 -9.3983 -9.3682 -9.3682 -9.3199 -9.3199 -8.3701 -8.3701 -8.3324 -8.3324 -8.3042 -8.3042 -8.2865 -8.2865 -8.2609 -8.2609 -8.2241 -8.2241 -8.1922 -8.1922 -8.1653 -8.1653 -1.8633 -1.8633 -1.7023 -1.7023 -1.6355 -1.6355 -1.5763 -1.5763 -0.6713 -0.6713 -0.5620 -0.5620 -0.3204 -0.3204 -0.2196 -0.2196 -0.1443 -0.1443 -0.0096 -0.0096 0.0947 0.0947 0.1214 0.1214 0.1605 0.1605 0.1982 0.1982 0.7009 0.7009 0.7289 0.7289 3.2572 3.2572 3.3556 3.3556 3.5460 3.5460 3.6231 3.6231 3.6736 3.6736 3.7781 3.7781 3.8071 3.8071 3.8541 3.8541 3.9622 3.9622 4.0520 4.0520 4.1191 4.1191 4.1280 4.1280 4.2703 4.2703 4.3423 4.3423 4.4283 4.4283 4.5187 4.5187 5.1284 5.1284 5.3282 5.3282 5.4196 5.4196 5.5002 5.5002 10.7005 10.7005 10.8944 10.8944 11.2356 11.2356 11.5434 11.5434 12.4053 12.4053 12.5261 12.5261 12.6280 12.6280 13.0391 13.0391 13.1466 13.1466 13.4107 13.4107 13.6725 13.6725 13.9127 13.9127 13.9740 13.9740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4230 0.0000 ( 9418 PWs) bands (ev): -26.5917 -26.5917 -26.5917 -26.5917 -26.5862 -26.5862 -26.5862 -26.5862 -16.1134 -16.1134 -16.1113 -16.1113 -16.0910 -16.0910 -16.0899 -16.0899 -13.0867 -13.0867 -13.0736 -13.0736 -12.9712 -12.9712 -12.9681 -12.9681 -12.8570 -12.8570 -12.8567 -12.8567 -12.7881 -12.7881 -12.7839 -12.7839 -9.4391 -9.4391 -9.4263 -9.4263 -9.3460 -9.3460 -9.3106 -9.3106 -8.3579 -8.3579 -8.3559 -8.3559 -8.3068 -8.3068 -8.2952 -8.2952 -8.2519 -8.2519 -8.2221 -8.2221 -8.1993 -8.1993 -8.1391 -8.1391 -1.7599 -1.7599 -1.7596 -1.7596 -1.6337 -1.6337 -1.6280 -1.6280 -0.2654 -0.2654 -0.2594 -0.2594 -0.0974 -0.0974 -0.0960 -0.0960 -0.0374 -0.0374 -0.0358 -0.0358 0.0197 0.0197 0.0307 0.0307 0.1109 0.1109 0.1119 0.1119 0.2106 0.2106 0.2162 0.2162 3.1252 3.1252 3.1370 3.1370 3.7306 3.7306 3.7389 3.7389 3.8317 3.8317 3.8373 3.8373 3.9700 3.9700 3.9783 3.9783 4.0787 4.0787 4.0808 4.0808 4.1458 4.1458 4.1465 4.1465 4.1937 4.1937 4.1954 4.1954 4.3149 4.3149 4.3151 4.3151 5.0818 5.0818 5.0873 5.0873 5.5611 5.5611 5.5623 5.5623 10.9480 10.9480 10.9507 10.9507 11.2104 11.2104 11.2115 11.2115 12.6275 12.6275 12.6290 12.6290 13.0277 13.0277 13.0285 13.0285 13.4092 13.4092 13.4107 13.4107 13.6089 13.6089 13.6203 13.6203 13.8558 13.8614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4230 0.2027 ( 9432 PWs) bands (ev): -26.5909 -26.5909 -26.5909 -26.5909 -26.5870 -26.5870 -26.5870 -26.5870 -16.1084 -16.1084 -16.1072 -16.1072 -16.0957 -16.0957 -16.0953 -16.0953 -13.0565 -13.0565 -13.0482 -13.0482 -12.9812 -12.9812 -12.9782 -12.9782 -12.8644 -12.8644 -12.8635 -12.8635 -12.7984 -12.7984 -12.7973 -12.7973 -9.4152 -9.4152 -9.4138 -9.4138 -9.3581 -9.3581 -9.3356 -9.3356 -8.3514 -8.3514 -8.3320 -8.3320 -8.3056 -8.3056 -8.2897 -8.2897 -8.2403 -8.2403 -8.2351 -8.2351 -8.1954 -8.1954 -8.1771 -8.1771 -1.7252 -1.7252 -1.7233 -1.7233 -1.6587 -1.6587 -1.6541 -1.6541 -0.2590 -0.2590 -0.2580 -0.2580 -0.1420 -0.1420 -0.1382 -0.1382 -0.0012 -0.0012 0.0025 0.0025 0.0362 0.0362 0.0419 0.0419 0.1145 0.1145 0.1175 0.1175 0.1766 0.1766 0.1807 0.1807 3.2737 3.2737 3.2780 3.2780 3.6210 3.6210 3.6227 3.6227 3.8032 3.8032 3.8128 3.8128 3.9294 3.9294 3.9335 3.9335 4.1029 4.1029 4.1041 4.1041 4.1245 4.1245 4.1272 4.1272 4.2301 4.2301 4.2337 4.2337 4.2687 4.2687 4.2703 4.2703 5.2198 5.2198 5.2227 5.2227 5.4609 5.4609 5.4612 5.4612 11.0179 11.0179 11.0203 11.0203 11.1552 11.1552 11.1569 11.1569 12.5558 12.5558 12.5566 12.5566 13.0605 13.0605 13.0606 13.0606 13.5534 13.5534 13.5567 13.5567 13.7235 13.7236 13.7331 13.7331 13.9190 13.9191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 9431 PWs) bands (ev): -26.5991 -26.5991 -26.5906 -26.5906 -26.5838 -26.5838 -26.5787 -26.5787 -16.2404 -16.2404 -16.2241 -16.2241 -15.9657 -15.9657 -15.9423 -15.9423 -13.1310 -13.1310 -13.0918 -13.0918 -13.0326 -13.0326 -13.0110 -13.0110 -12.9028 -12.9028 -12.8990 -12.8990 -12.7833 -12.7833 -12.7424 -12.7424 -9.4079 -9.4079 -9.3659 -9.3659 -9.3578 -9.3578 -9.3058 -9.3058 -8.3318 -8.3318 -8.2995 -8.2995 -8.2812 -8.2812 -8.2409 -8.2409 -8.2406 -8.2406 -8.2220 -8.2220 -8.1863 -8.1863 -8.1589 -8.1589 -1.6312 -1.6312 -1.5420 -1.5420 -1.3682 -1.3682 -1.3324 -1.3324 -0.8532 -0.8532 -0.7522 -0.7522 -0.5290 -0.5290 -0.4196 -0.4196 -0.3335 -0.3335 -0.1232 -0.1232 0.1469 0.1469 0.1586 0.1586 0.2469 0.2469 0.2636 0.2636 1.0115 1.0115 1.0682 1.0682 3.2742 3.2742 3.3379 3.3379 3.4252 3.4252 3.5077 3.5077 3.5262 3.5262 3.5340 3.5340 3.7061 3.7061 3.7173 3.7173 3.9186 3.9186 3.9568 3.9568 4.0061 4.0061 4.0460 4.0460 4.4111 4.4111 4.4177 4.4177 4.4267 4.4267 4.5525 4.5525 4.9644 4.9644 5.1710 5.1710 5.1999 5.1999 5.3215 5.3215 10.7611 10.7611 10.9811 10.9811 11.4407 11.4407 11.7420 11.7420 12.4580 12.4580 12.5389 12.5389 12.5505 12.5505 12.8198 12.8198 13.0419 13.0419 13.1908 13.1908 14.0441 14.0442 14.0914 14.0914 14.1378 14.1379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2027 ( 9424 PWs) bands (ev): -26.5974 -26.5974 -26.5933 -26.5933 -26.5819 -26.5819 -26.5796 -26.5796 -16.2366 -16.2366 -16.2284 -16.2284 -15.9600 -15.9600 -15.9483 -15.9483 -13.1222 -13.1222 -13.1023 -13.1023 -13.0191 -13.0191 -13.0081 -13.0081 -12.9150 -12.9150 -12.9101 -12.9101 -12.7676 -12.7676 -12.7465 -12.7465 -9.4182 -9.4182 -9.3942 -9.3942 -9.3317 -9.3317 -9.2973 -9.2973 -8.3420 -8.3420 -8.3131 -8.3131 -8.2812 -8.2812 -8.2622 -8.2622 -8.2201 -8.2201 -8.2095 -8.2095 -8.1786 -8.1786 -8.1563 -8.1563 -1.5690 -1.5690 -1.4946 -1.4946 -1.4254 -1.4254 -1.4059 -1.4059 -0.8272 -0.8272 -0.7760 -0.7760 -0.4571 -0.4571 -0.3622 -0.3622 -0.3214 -0.3214 -0.1674 -0.1674 0.1602 0.1602 0.1653 0.1653 0.2074 0.2074 0.2270 0.2270 1.0274 1.0274 1.0555 1.0555 3.2508 3.2508 3.3255 3.3255 3.3605 3.3605 3.4261 3.4261 3.5186 3.5186 3.5484 3.5484 3.6403 3.6403 3.6783 3.6783 3.9959 3.9959 4.0090 4.0090 4.0475 4.0475 4.0646 4.0646 4.2755 4.2755 4.3179 4.3179 4.5690 4.5690 4.6106 4.6106 5.0304 5.0304 5.1480 5.1480 5.2764 5.2764 5.3481 5.3481 10.8046 10.8046 10.9125 10.9125 11.5185 11.5185 11.6682 11.6682 12.4907 12.4907 12.5289 12.5289 12.6342 12.6342 12.8114 12.8114 12.9286 12.9286 12.9908 12.9908 13.8843 13.8843 13.8949 13.8949 14.3121 14.3121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2115-0.0000 ( 9406 PWs) bands (ev): -26.5961 -26.5961 -26.5895 -26.5895 -26.5848 -26.5848 -26.5816 -26.5816 -16.1994 -16.1994 -16.1873 -16.1873 -16.0058 -16.0058 -15.9877 -15.9877 -13.1301 -13.1301 -13.0830 -13.0830 -13.0714 -13.0714 -13.0260 -13.0260 -12.8681 -12.8681 -12.8665 -12.8665 -12.7913 -12.7913 -12.7606 -12.7606 -9.4025 -9.4025 -9.3633 -9.3633 -9.3587 -9.3587 -9.3098 -9.3098 -8.3212 -8.3212 -8.2995 -8.2995 -8.2725 -8.2725 -8.2491 -8.2491 -8.2379 -8.2379 -8.2251 -8.2251 -8.1934 -8.1934 -8.1514 -8.1514 -1.5923 -1.5923 -1.5247 -1.5247 -1.4069 -1.4069 -1.3658 -1.3658 -0.6198 -0.6198 -0.5187 -0.5187 -0.4516 -0.4516 -0.3743 -0.3743 -0.3033 -0.3033 -0.1452 -0.1452 0.1023 0.1023 0.1358 0.1358 0.1863 0.1863 0.2285 0.2285 0.7215 0.7215 0.7362 0.7362 3.1970 3.1970 3.2508 3.2508 3.4060 3.4060 3.4793 3.4793 3.6280 3.6280 3.7425 3.7425 3.7699 3.7699 3.8276 3.8276 3.9577 3.9577 3.9685 3.9685 4.0228 4.0228 4.0415 4.0415 4.3295 4.3295 4.3523 4.3523 4.3571 4.3571 4.4707 4.4707 4.9935 4.9935 5.1390 5.1390 5.2162 5.2162 5.3037 5.3037 10.9112 10.9112 11.0475 11.0475 11.3919 11.3919 11.6373 11.6373 12.5776 12.5776 12.6679 12.6679 12.7615 12.7615 13.0667 13.0667 13.1579 13.1579 13.2978 13.2978 13.7904 13.7904 13.9596 13.9596 14.0429 14.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2115 0.2027 ( 9421 PWs) bands (ev): -26.5948 -26.5948 -26.5916 -26.5916 -26.5836 -26.5836 -26.5821 -26.5821 -16.1967 -16.1967 -16.1907 -16.1907 -16.0015 -16.0015 -15.9925 -15.9925 -13.1127 -13.1127 -13.0903 -13.0903 -13.0425 -13.0425 -13.0204 -13.0204 -12.8895 -12.8895 -12.8855 -12.8855 -12.7860 -12.7860 -12.7700 -12.7700 -9.4055 -9.4055 -9.3847 -9.3847 -9.3366 -9.3366 -9.3072 -9.3072 -8.3264 -8.3264 -8.3069 -8.3069 -8.2723 -8.2723 -8.2638 -8.2638 -8.2224 -8.2224 -8.2103 -8.2103 -8.1870 -8.1870 -8.1626 -8.1626 -1.5446 -1.5446 -1.4904 -1.4904 -1.4388 -1.4388 -1.4254 -1.4254 -0.5916 -0.5916 -0.5406 -0.5406 -0.4118 -0.4118 -0.3373 -0.3373 -0.2832 -0.2832 -0.1738 -0.1738 0.1224 0.1224 0.1358 0.1358 0.1599 0.1599 0.1937 0.1937 0.7257 0.7257 0.7333 0.7333 3.2116 3.2116 3.2420 3.2420 3.3212 3.3212 3.3797 3.3797 3.6151 3.6151 3.6726 3.6726 3.7921 3.7921 3.8297 3.8297 3.9902 3.9902 4.0153 4.0153 4.0450 4.0450 4.0958 4.0958 4.2303 4.2303 4.2658 4.2658 4.4624 4.4624 4.5016 4.5016 5.0638 5.0638 5.1744 5.1744 5.2406 5.2406 5.3192 5.3192 10.9320 10.9320 10.9980 10.9980 11.4540 11.4540 11.5767 11.5767 12.5276 12.5276 12.5711 12.5711 12.9182 12.9182 13.0240 13.0240 13.1446 13.1446 13.3392 13.3392 13.6674 13.6674 13.7572 13.7572 14.2017 14.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4230 0.0000 ( 9426 PWs) bands (ev): -26.5890 -26.5890 -26.5890 -26.5890 -26.5869 -26.5869 -26.5869 -26.5869 -16.1025 -16.1025 -16.0997 -16.0997 -16.0939 -16.0939 -16.0917 -16.0917 -13.1203 -13.1203 -13.1080 -13.1080 -13.0599 -13.0599 -13.0566 -13.0566 -12.8212 -12.8212 -12.8184 -12.8184 -12.8106 -12.8106 -12.8052 -12.8052 -9.3964 -9.3964 -9.3608 -9.3608 -9.3600 -9.3600 -9.3142 -9.3142 -8.3075 -8.3075 -8.2968 -8.2968 -8.2678 -8.2678 -8.2626 -8.2626 -8.2272 -8.2272 -8.2260 -8.2260 -8.2062 -8.2062 -8.1447 -8.1447 -1.5043 -1.5043 -1.5005 -1.5005 -1.4507 -1.4507 -1.4437 -1.4437 -0.3426 -0.3426 -0.3356 -0.3356 -0.2579 -0.2579 -0.2541 -0.2541 0.0180 0.0180 0.0243 0.0243 0.0556 0.0556 0.0697 0.0697 0.0902 0.0902 0.0908 0.0908 0.1726 0.1726 0.1797 0.1797 3.1669 3.1669 3.1807 3.1807 3.4181 3.4181 3.4182 3.4182 3.7795 3.7795 3.7939 3.7939 3.8934 3.8934 3.9068 3.9068 4.0752 4.0752 4.0769 4.0769 4.0884 4.0884 4.0913 4.0913 4.1939 4.1939 4.1969 4.1969 4.2775 4.2775 4.2780 4.2780 5.0616 5.0616 5.0679 5.0679 5.2579 5.2579 5.2617 5.2617 11.1856 11.1856 11.1881 11.1881 11.3232 11.3232 11.3232 11.3232 12.7856 12.7856 12.7885 12.7885 12.9520 12.9520 12.9550 12.9550 13.6192 13.6193 13.6271 13.6271 13.7415 13.7415 13.7452 13.7452 13.9158 13.9183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4230 0.2027 ( 9412 PWs) bands (ev): -26.5887 -26.5887 -26.5887 -26.5887 -26.5872 -26.5872 -26.5872 -26.5872 -16.1005 -16.1005 -16.0990 -16.0990 -16.0955 -16.0955 -16.0945 -16.0945 -13.0905 -13.0905 -13.0827 -13.0827 -13.0524 -13.0524 -13.0522 -13.0522 -12.8427 -12.8427 -12.8411 -12.8411 -12.8218 -12.8218 -12.8197 -12.8197 -9.3894 -9.3894 -9.3715 -9.3715 -9.3442 -9.3442 -9.3214 -9.3214 -8.3030 -8.3030 -8.2984 -8.2984 -8.2722 -8.2722 -8.2665 -8.2665 -8.2204 -8.2204 -8.2142 -8.2142 -8.1960 -8.1960 -8.1694 -8.1694 -1.4907 -1.4907 -1.4897 -1.4897 -1.4602 -1.4602 -1.4558 -1.4558 -0.3322 -0.3322 -0.3292 -0.3292 -0.2387 -0.2387 -0.2357 -0.2357 0.0195 0.0195 0.0206 0.0206 0.0445 0.0445 0.0513 0.0513 0.1124 0.1124 0.1155 0.1155 0.1508 0.1508 0.1539 0.1539 3.1805 3.1805 3.1887 3.1887 3.3138 3.3138 3.3139 3.3139 3.8123 3.8123 3.8204 3.8204 3.8923 3.8923 3.8950 3.8950 4.0604 4.0604 4.0618 4.0618 4.0967 4.0967 4.0979 4.0979 4.2219 4.2219 4.2223 4.2223 4.2591 4.2591 4.2595 4.2595 5.1494 5.1494 5.1528 5.1528 5.2472 5.2472 5.2489 5.2489 11.2090 11.2090 11.2109 11.2109 11.2795 11.2795 11.2803 11.2803 12.7316 12.7316 12.7330 12.7330 12.8975 12.8975 12.8984 12.8984 13.7197 13.7197 13.7244 13.7244 13.7626 13.7626 13.7645 13.7645 13.9111 13.9114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.2172 ev ! total energy = -721.04338322 Ry Harris-Foulkes estimate = -721.04338322 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -226.34310028 Ry hartree contribution = 181.17435694 Ry xc contribution = -182.65589578 Ry ewald contribution = -493.21874410 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file SrCO3.save init_run : 3.82s CPU 3.96s WALL ( 1 calls) electrons : 202.33s CPU 204.35s WALL ( 1 calls) Called by init_run: wfcinit : 3.44s CPU 3.53s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 181.47s CPU 183.17s WALL ( 15 calls) sum_band : 19.41s CPU 19.67s WALL ( 15 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.11s CPU 0.12s WALL ( 16 calls) newd : 1.21s CPU 1.25s WALL ( 16 calls) mix_rho : 0.09s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.23s WALL ( 558 calls) cegterg : 178.59s CPU 180.24s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.99s CPU 2.01s WALL ( 270 calls) addusdens : 0.70s CPU 0.69s WALL ( 15 calls) Called by *egterg: h_psi : 85.53s CPU 87.00s WALL ( 1335 calls) s_psi : 10.13s CPU 10.01s WALL ( 1335 calls) g_psi : 0.12s CPU 0.13s WALL ( 1047 calls) cdiaghg : 66.36s CPU 66.64s WALL ( 1317 calls) cegterg:over : 8.44s CPU 8.41s WALL ( 1047 calls) cegterg:upda : 5.34s CPU 5.32s WALL ( 1047 calls) cegterg:last : 1.78s CPU 1.82s WALL ( 270 calls) cdiaghg:chol : 3.10s CPU 3.16s WALL ( 1317 calls) cdiaghg:inve : 2.41s CPU 2.48s WALL ( 1317 calls) cdiaghg:para : 5.27s CPU 5.24s WALL ( 2634 calls) Called by h_psi: h_psi:vloc : 67.69s CPU 69.08s WALL ( 1335 calls) h_psi:vnl : 17.60s CPU 17.69s WALL ( 1335 calls) add_vuspsi : 8.55s CPU 8.58s WALL ( 1335 calls) General routines calbec : 12.23s CPU 12.28s WALL ( 1605 calls) fft : 0.23s CPU 0.31s WALL ( 480 calls) ffts : 0.02s CPU 0.03s WALL ( 124 calls) fftw : 76.48s CPU 78.01s WALL ( 555160 calls) interpolate : 0.10s CPU 0.11s WALL ( 124 calls) Parallel routines fft_scatter : 53.39s CPU 54.96s WALL ( 555764 calls) PWSCF : 3m34.34s CPU 3m38.19s WALL This run was terminated on: 11:57: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=