Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:25 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 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 94 54 16 3982 1720 276 Max 95 55 17 3986 1755 282 Sum 3397 1951 577 143401 62399 10069 bravais-lattice index = 14 lattice parameter (alat) = 11.5210 a.u. unit-cell volume = 1435.7735 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 11.520969 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.187362 celldm(5)= -0.187362 celldm(6)= -0.187362 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.187362 0.982291 0.000000 ) a(3) = ( -0.187362 -0.226478 0.955826 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.190740 0.241216 ) b(2) = ( 0.000000 1.018028 0.241216 ) b(3) = ( 0.000000 0.000000 1.046216 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2615539), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5231078), wk = 0.0156250 k( 4) = ( 0.0000000 0.2545071 0.0603040), wk = 0.0312500 k( 5) = ( 0.0000000 0.2545071 0.3218579), wk = 0.0312500 k( 6) = ( 0.0000000 0.2545071 -0.4628038), wk = 0.0312500 k( 7) = ( 0.0000000 0.2545071 -0.2012499), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5090142 -0.1206081), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5090142 0.1409458), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5090142 -0.6437159), wk = 0.0156250 k( 11) = ( 0.2500000 0.0476850 0.0603040), wk = 0.0312500 k( 12) = ( 0.2500000 0.0476850 0.3218579), wk = 0.0312500 k( 13) = ( 0.2500000 0.0476850 -0.4628038), wk = 0.0312500 k( 14) = ( 0.2500000 0.0476850 -0.2012499), wk = 0.0312500 k( 15) = ( 0.2500000 0.3021921 0.1206081), wk = 0.0312500 k( 16) = ( 0.2500000 0.3021921 0.3821620), wk = 0.0312500 k( 17) = ( 0.2500000 0.3021921 -0.4024997), wk = 0.0312500 k( 18) = ( 0.2500000 0.3021921 -0.1409458), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4613292 -0.0603040), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4613292 0.2012499), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4613292 -0.5834118), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4613292 -0.3218579), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2068221 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2068221 0.2615539), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2068221 -0.5231078), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2068221 -0.2615539), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0953701 -0.1206081), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0953701 0.1409458), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0953701 -0.6437159), wk = 0.0156250 k( 30) = ( -0.5000000 0.1591370 -0.0603040), wk = 0.0312500 k( 31) = ( -0.5000000 0.1591370 0.2012499), wk = 0.0312500 k( 32) = ( -0.5000000 0.1591370 -0.5834118), wk = 0.0312500 k( 33) = ( -0.5000000 0.1591370 -0.3218579), wk = 0.0312500 k( 34) = ( -0.5000000 -0.6043843 -0.2412161), wk = 0.0156250 k( 35) = ( -0.5000000 -0.6043843 0.0203378), wk = 0.0312500 k( 36) = ( -0.5000000 -0.6043843 -0.7643239), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 143401 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 62399 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 436, 86) NL pseudopotentials 0.64 Mb ( 218, 192) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3986) G-vector shells 0.02 Mb ( 3179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.29 Mb ( 436, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 71.99963, renormalised to 72.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 27.0 secs total energy = -282.58863228 Ry Harris-Foulkes estimate = -283.51527485 Ry estimated scf accuracy < 1.76124900 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 3.0 total cpu time spent up to now is 42.7 secs total energy = -282.82725373 Ry Harris-Foulkes estimate = -283.07660619 Ry estimated scf accuracy < 0.40724492 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-04, avg # of iterations = 3.2 total cpu time spent up to now is 59.1 secs total energy = -282.94086148 Ry Harris-Foulkes estimate = -282.97505837 Ry estimated scf accuracy < 0.06816883 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-05, avg # of iterations = 3.1 total cpu time spent up to now is 70.8 secs total energy = -282.94551457 Ry Harris-Foulkes estimate = -282.94836378 Ry estimated scf accuracy < 0.00545610 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.58E-06, avg # of iterations = 6.2 total cpu time spent up to now is 93.0 secs total energy = -282.95585444 Ry Harris-Foulkes estimate = -282.95964599 Ry estimated scf accuracy < 0.01319347 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-06, avg # of iterations = 2.2 total cpu time spent up to now is 104.3 secs total energy = -282.95329694 Ry Harris-Foulkes estimate = -282.95617812 Ry estimated scf accuracy < 0.00575427 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-06, avg # of iterations = 4.1 total cpu time spent up to now is 122.8 secs total energy = -282.95572823 Ry Harris-Foulkes estimate = -282.95614951 Ry estimated scf accuracy < 0.00101465 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 1.9 total cpu time spent up to now is 133.4 secs total energy = -282.95563143 Ry Harris-Foulkes estimate = -282.95578164 Ry estimated scf accuracy < 0.00025231 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 4.0 total cpu time spent up to now is 150.8 secs total energy = -282.95583715 Ry Harris-Foulkes estimate = -282.95595048 Ry estimated scf accuracy < 0.00030389 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 161.5 secs total energy = -282.95579356 Ry Harris-Foulkes estimate = -282.95584948 Ry estimated scf accuracy < 0.00009314 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 4.0 total cpu time spent up to now is 180.1 secs total energy = -282.95585783 Ry Harris-Foulkes estimate = -282.95589008 Ry estimated scf accuracy < 0.00008854 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 190.2 secs total energy = -282.95585039 Ry Harris-Foulkes estimate = -282.95586115 Ry estimated scf accuracy < 0.00002844 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 206.0 secs total energy = -282.95586544 Ry Harris-Foulkes estimate = -282.95586588 Ry estimated scf accuracy < 0.00000275 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 1.1 total cpu time spent up to now is 217.6 secs total energy = -282.95586497 Ry Harris-Foulkes estimate = -282.95586550 Ry estimated scf accuracy < 0.00000183 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 230.0 secs total energy = -282.95586520 Ry Harris-Foulkes estimate = -282.95586515 Ry estimated scf accuracy < 0.00000034 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 2.8 total cpu time spent up to now is 242.6 secs total energy = -282.95586515 Ry Harris-Foulkes estimate = -282.95586524 Ry estimated scf accuracy < 0.00000037 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 1.0 total cpu time spent up to now is 253.3 secs total energy = -282.95586513 Ry Harris-Foulkes estimate = -282.95586516 Ry estimated scf accuracy < 0.00000018 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 3.2 total cpu time spent up to now is 266.9 secs total energy = -282.95586515 Ry Harris-Foulkes estimate = -282.95586516 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 3.9 total cpu time spent up to now is 282.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7787 PWs) bands (ev): -21.6761 -21.6761 -21.6062 -21.6062 -19.2075 -19.2075 -19.2069 -19.2069 -19.1722 -19.1722 -19.1716 -19.1716 -11.4818 -11.4818 -11.4808 -11.4808 -11.3195 -11.3195 -11.3183 -11.3183 -9.0777 -9.0777 -8.8259 -8.8259 -7.2946 -7.2946 -6.6964 -6.6964 -6.6204 -6.6204 -6.4542 -6.4542 -6.0460 -6.0460 -6.0457 -6.0457 -5.6851 -5.6851 -5.6846 -5.6846 -4.7596 -4.7596 -4.3693 -4.3693 -4.3634 -4.3634 -4.0485 -4.0485 -3.8657 -3.8657 -3.8602 -3.8602 -2.1357 -2.1357 -2.1321 -2.1321 -1.5130 -1.5130 -1.5083 -1.5083 -1.1685 -1.1685 -0.6088 -0.6088 -0.5984 -0.5984 -0.3714 -0.3714 -0.3588 -0.3588 0.0113 0.0113 6.7152 6.7152 7.0564 7.0564 7.0582 7.0582 7.4549 7.4549 7.4553 7.4553 8.2820 8.2820 8.6985 8.6990 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 0.0000 0.0000 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 0.2616 ( 7829 PWs) bands (ev): -21.6647 -21.6647 -21.6153 -21.6153 -19.2059 -19.2059 -19.2032 -19.2032 -19.1786 -19.1786 -19.1760 -19.1760 -11.4781 -11.4781 -11.4717 -11.4717 -11.3331 -11.3331 -11.3263 -11.3263 -9.0322 -9.0322 -8.8507 -8.8506 -7.2160 -7.2158 -6.7827 -6.7825 -6.6051 -6.6051 -6.4851 -6.4851 -6.0069 -6.0069 -5.9754 -5.9752 -5.7491 -5.7490 -5.7126 -5.7123 -4.7173 -4.7152 -4.3050 -4.3037 -4.2613 -4.2585 -4.1991 -4.1979 -3.9311 -3.9309 -3.9091 -3.9048 -2.0577 -2.0576 -2.0296 -2.0280 -1.6140 -1.6138 -1.5818 -1.5806 -1.0049 -1.0041 -0.5847 -0.5838 -0.5642 -0.5639 -0.4221 -0.4164 -0.3902 -0.3890 -0.1749 -0.1696 6.6803 6.6811 6.9848 6.9855 7.0102 7.0103 7.1032 7.1034 7.8477 7.8482 8.5961 8.5961 8.7677 8.7693 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 0.0000 0.0000 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 0.0000-0.5231 ( 7802 PWs) bands (ev): -21.6388 -21.6388 -21.6388 -21.6388 -19.2005 -19.2005 -19.2005 -19.2005 -19.1841 -19.1841 -19.1841 -19.1841 -11.4682 -11.4682 -11.4682 -11.4682 -11.3407 -11.3407 -11.3407 -11.3407 -8.9319 -8.9319 -8.9318 -8.9318 -7.0034 -7.0034 -7.0031 -7.0031 -6.5557 -6.5557 -6.5557 -6.5557 -5.8911 -5.8911 -5.8910 -5.8910 -5.8162 -5.8162 -5.8157 -5.8157 -4.5267 -4.5267 -4.5239 -4.5239 -4.1024 -4.1024 -4.1020 -4.1020 -4.0598 -4.0598 -4.0557 -4.0557 -1.8490 -1.8490 -1.8488 -1.8488 -1.7884 -1.7884 -1.7866 -1.7866 -0.6335 -0.6335 -0.6257 -0.6257 -0.5031 -0.5031 -0.4960 -0.4960 -0.4582 -0.4582 -0.4571 -0.4571 6.7874 6.7874 6.7883 6.7883 6.9581 6.9581 6.9584 6.9584 8.4151 8.4151 8.4158 8.4158 8.8407 8.8420 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 0.0000 0.0000 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 0.2545 0.0603 ( 7829 PWs) bands (ev): -21.6647 -21.6647 -21.6153 -21.6153 -19.2059 -19.2059 -19.2032 -19.2032 -19.1786 -19.1786 -19.1760 -19.1760 -11.4781 -11.4781 -11.4717 -11.4717 -11.3331 -11.3331 -11.3263 -11.3263 -9.0322 -9.0322 -8.8507 -8.8506 -7.2160 -7.2158 -6.7827 -6.7825 -6.6051 -6.6051 -6.4851 -6.4851 -6.0069 -6.0069 -5.9754 -5.9752 -5.7491 -5.7490 -5.7126 -5.7123 -4.7173 -4.7152 -4.3050 -4.3037 -4.2613 -4.2585 -4.1991 -4.1979 -3.9311 -3.9309 -3.9091 -3.9048 -2.0577 -2.0576 -2.0296 -2.0280 -1.6140 -1.6138 -1.5818 -1.5806 -1.0049 -1.0041 -0.5847 -0.5838 -0.5642 -0.5639 -0.4221 -0.4164 -0.3902 -0.3890 -0.1749 -0.1696 6.6803 6.6811 6.9848 6.9855 7.0102 7.0103 7.1032 7.1034 7.8477 7.8482 8.5961 8.5961 8.7686 8.7702 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 0.0000 0.0000 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 0.2545 0.3219 ( 7831 PWs) bands (ev): -21.6537 -21.6537 -21.6237 -21.6237 -19.2210 -19.2210 -19.1994 -19.1994 -19.1825 -19.1825 -19.1666 -19.1666 -11.4913 -11.4913 -11.4431 -11.4430 -11.3608 -11.3608 -11.3199 -11.3199 -8.9685 -8.9684 -8.9067 -8.9066 -7.1993 -7.1992 -6.7635 -6.7634 -6.5890 -6.5890 -6.4894 -6.4893 -5.8945 -5.8941 -5.8820 -5.8818 -5.8516 -5.8514 -5.8130 -5.8128 -4.6471 -4.6457 -4.4726 -4.4720 -4.2191 -4.2167 -4.1487 -4.1470 -4.0309 -4.0272 -3.8943 -3.8941 -1.9690 -1.9688 -1.8669 -1.8654 -1.8044 -1.8037 -1.6611 -1.6606 -0.6563 -0.6519 -0.6030 -0.6002 -0.5711 -0.5696 -0.4731 -0.4692 -0.4645 -0.4619 -0.3812 -0.3811 6.6493 6.6496 6.7007 6.7013 6.9749 6.9758 7.5535 7.5544 7.8014 7.8030 8.4765 8.4772 8.8919 8.8921 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 0.0000 0.0000 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 0.2545-0.4628 ( 7822 PWs) bands (ev): -21.6410 -21.6410 -21.6339 -21.6339 -19.2222 -19.2222 -19.1961 -19.1961 -19.1865 -19.1865 -19.1702 -19.1702 -11.4872 -11.4872 -11.4355 -11.4354 -11.3710 -11.3708 -11.3309 -11.3308 -9.0614 -9.0614 -8.7879 -8.7879 -7.0713 -7.0711 -6.8721 -6.8718 -6.5828 -6.5827 -6.5373 -6.5371 -5.9746 -5.9744 -5.9185 -5.9182 -5.7518 -5.7511 -5.7272 -5.7267 -4.5672 -4.5637 -4.5028 -4.5008 -4.2604 -4.2568 -4.1888 -4.1854 -3.9964 -3.9943 -3.9134 -3.9114 -2.0333 -2.0327 -1.8515 -1.8499 -1.8218 -1.8203 -1.6464 -1.6456 -1.0596 -1.0591 -0.5858 -0.5849 -0.5247 -0.5198 -0.4358 -0.4330 -0.3974 -0.3955 -0.1572 -0.1540 6.6055 6.6057 6.7287 6.7291 6.8706 6.8710 7.3507 7.3511 8.1189 8.1203 8.3364 8.3374 8.5985 8.6001 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 0.0000 0.0000 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 0.2545-0.2012 ( 7825 PWs) bands (ev): -21.6588 -21.6588 -21.6187 -21.6187 -19.2052 -19.2051 -19.2021 -19.2021 -19.1831 -19.1830 -19.1788 -19.1788 -11.4928 -11.4927 -11.4414 -11.4413 -11.3461 -11.3456 -11.3388 -11.3384 -9.0898 -9.0897 -8.7665 -8.7664 -7.0884 -7.0881 -6.9000 -6.8997 -6.5894 -6.5893 -6.5281 -6.5280 -6.0301 -6.0298 -6.0019 -6.0012 -5.6839 -5.6832 -5.6673 -5.6666 -4.6538 -4.6519 -4.3882 -4.3845 -4.3019 -4.2993 -4.0585 -4.0555 -4.0286 -4.0272 -3.9016 -3.9002 -2.1380 -2.1380 -1.9958 -1.9933 -1.6549 -1.6534 -1.5530 -1.5522 -1.1932 -1.1929 -0.6255 -0.6240 -0.5178 -0.5167 -0.4621 -0.4571 -0.3666 -0.3630 0.0170 0.0209 6.6384 6.6390 6.7318 6.7326 6.9183 6.9187 7.5127 7.5146 7.6933 7.6939 8.3969 8.3988 8.5172 8.5183 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 0.0000 0.0000 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 = 0.0000-0.5090-0.1206 ( 7802 PWs) bands (ev): -21.6388 -21.6388 -21.6388 -21.6388 -19.2005 -19.2005 -19.2005 -19.2005 -19.1841 -19.1841 -19.1841 -19.1841 -11.4682 -11.4682 -11.4682 -11.4682 -11.3407 -11.3407 -11.3407 -11.3407 -8.9319 -8.9319 -8.9318 -8.9318 -7.0034 -7.0034 -7.0031 -7.0031 -6.5557 -6.5557 -6.5557 -6.5557 -5.8911 -5.8911 -5.8910 -5.8910 -5.8162 -5.8162 -5.8157 -5.8157 -4.5267 -4.5267 -4.5239 -4.5239 -4.1024 -4.1024 -4.1020 -4.1020 -4.0598 -4.0598 -4.0557 -4.0557 -1.8490 -1.8490 -1.8488 -1.8488 -1.7884 -1.7884 -1.7866 -1.7866 -0.6335 -0.6335 -0.6257 -0.6257 -0.5031 -0.5031 -0.4960 -0.4960 -0.4582 -0.4582 -0.4571 -0.4571 6.7874 6.7874 6.7883 6.7883 6.9581 6.9581 6.9584 6.9584 8.4151 8.4151 8.4158 8.4158 8.8412 8.8421 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 0.0000 0.0000 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 = 0.0000-0.5090 0.1409 ( 7822 PWs) bands (ev): -21.6410 -21.6410 -21.6339 -21.6339 -19.2222 -19.2222 -19.1961 -19.1961 -19.1865 -19.1865 -19.1702 -19.1702 -11.4872 -11.4872 -11.4355 -11.4354 -11.3710 -11.3708 -11.3309 -11.3308 -9.0614 -9.0614 -8.7879 -8.7879 -7.0713 -7.0711 -6.8721 -6.8718 -6.5828 -6.5827 -6.5373 -6.5371 -5.9746 -5.9744 -5.9185 -5.9182 -5.7518 -5.7511 -5.7272 -5.7267 -4.5672 -4.5637 -4.5028 -4.5008 -4.2604 -4.2568 -4.1888 -4.1854 -3.9964 -3.9943 -3.9134 -3.9114 -2.0333 -2.0327 -1.8515 -1.8499 -1.8218 -1.8203 -1.6464 -1.6456 -1.0596 -1.0591 -0.5858 -0.5849 -0.5247 -0.5198 -0.4358 -0.4330 -0.3974 -0.3955 -0.1572 -0.1540 6.6055 6.6057 6.7287 6.7291 6.8706 6.8710 7.3507 7.3511 8.1189 8.1203 8.3364 8.3374 8.5985 8.6001 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 0.0000 0.0000 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 = 0.0000-0.5090-0.6437 ( 7788 PWs) bands (ev): -21.6410 -21.6410 -21.6310 -21.6310 -19.2344 -19.2344 -19.1933 -19.1933 -19.1896 -19.1896 -19.1632 -19.1632 -11.4799 -11.4799 -11.4254 -11.4254 -11.4041 -11.4041 -11.3211 -11.3211 -9.1115 -9.1115 -8.7234 -8.7234 -7.0953 -7.0953 -6.7754 -6.7754 -6.6034 -6.6034 -6.5295 -6.5295 -5.9731 -5.9731 -5.9616 -5.9616 -5.7268 -5.7268 -5.6705 -5.6705 -4.6049 -4.6049 -4.4984 -4.4984 -4.3555 -4.3555 -4.1692 -4.1692 -3.9854 -3.9854 -3.8581 -3.8581 -2.1201 -2.1201 -1.8819 -1.8819 -1.8521 -1.8521 -1.5682 -1.5682 -1.2522 -1.2522 -0.6338 -0.6338 -0.4904 -0.4904 -0.4192 -0.4192 -0.3642 -0.3642 0.0196 0.0196 6.6508 6.6508 6.6668 6.6668 6.9911 6.9911 7.1104 7.1104 8.0263 8.0263 8.1378 8.1378 8.9461 8.9461 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 0.0000 0.0000 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 0.0477 0.0603 ( 7829 PWs) bands (ev): -21.6647 -21.6647 -21.6153 -21.6153 -19.2059 -19.2059 -19.2032 -19.2032 -19.1786 -19.1786 -19.1760 -19.1760 -11.4781 -11.4781 -11.4717 -11.4717 -11.3331 -11.3331 -11.3263 -11.3263 -9.0322 -9.0322 -8.8507 -8.8506 -7.2160 -7.2158 -6.7827 -6.7825 -6.6051 -6.6051 -6.4851 -6.4851 -6.0069 -6.0069 -5.9754 -5.9752 -5.7491 -5.7490 -5.7126 -5.7123 -4.7173 -4.7152 -4.3050 -4.3037 -4.2613 -4.2585 -4.1991 -4.1979 -3.9311 -3.9309 -3.9091 -3.9048 -2.0577 -2.0576 -2.0296 -2.0280 -1.6140 -1.6138 -1.5818 -1.5806 -1.0049 -1.0041 -0.5847 -0.5838 -0.5642 -0.5639 -0.4221 -0.4164 -0.3902 -0.3890 -0.1749 -0.1696 6.6803 6.6811 6.9848 6.9855 7.0102 7.0103 7.1032 7.1034 7.8477 7.8482 8.5961 8.5961 8.7639 8.7684 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 0.0000 0.0000 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 0.0477 0.3219 ( 7831 PWs) bands (ev): -21.6537 -21.6537 -21.6237 -21.6237 -19.2210 -19.2210 -19.1994 -19.1994 -19.1825 -19.1825 -19.1666 -19.1666 -11.4913 -11.4913 -11.4431 -11.4430 -11.3608 -11.3608 -11.3199 -11.3199 -8.9685 -8.9684 -8.9067 -8.9066 -7.1993 -7.1992 -6.7635 -6.7634 -6.5890 -6.5890 -6.4894 -6.4893 -5.8945 -5.8941 -5.8820 -5.8818 -5.8516 -5.8514 -5.8130 -5.8128 -4.6471 -4.6457 -4.4726 -4.4720 -4.2191 -4.2167 -4.1487 -4.1470 -4.0309 -4.0272 -3.8943 -3.8941 -1.9690 -1.9688 -1.8669 -1.8654 -1.8044 -1.8037 -1.6611 -1.6606 -0.6563 -0.6519 -0.6030 -0.6002 -0.5711 -0.5696 -0.4731 -0.4692 -0.4645 -0.4619 -0.3812 -0.3811 6.6493 6.6496 6.7007 6.7013 6.9749 6.9758 7.5535 7.5544 7.8014 7.8030 8.4765 8.4772 8.8919 8.8921 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 0.0000 0.0000 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 0.0477-0.4628 ( 7822 PWs) bands (ev): -21.6410 -21.6410 -21.6339 -21.6339 -19.2222 -19.2222 -19.1961 -19.1961 -19.1865 -19.1865 -19.1702 -19.1701 -11.4872 -11.4872 -11.4355 -11.4354 -11.3710 -11.3708 -11.3309 -11.3308 -9.0614 -9.0614 -8.7879 -8.7879 -7.0713 -7.0711 -6.8721 -6.8718 -6.5828 -6.5827 -6.5373 -6.5371 -5.9746 -5.9744 -5.9185 -5.9182 -5.7518 -5.7511 -5.7272 -5.7267 -4.5672 -4.5637 -4.5028 -4.5008 -4.2604 -4.2568 -4.1888 -4.1854 -3.9964 -3.9943 -3.9134 -3.9114 -2.0333 -2.0327 -1.8515 -1.8499 -1.8218 -1.8203 -1.6464 -1.6456 -1.0596 -1.0591 -0.5858 -0.5849 -0.5247 -0.5198 -0.4358 -0.4330 -0.3974 -0.3955 -0.1572 -0.1540 6.6055 6.6057 6.7287 6.7291 6.8706 6.8710 7.3507 7.3511 8.1189 8.1203 8.3364 8.3374 8.5985 8.6001 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 0.0000 0.0000 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 0.0477-0.2012 ( 7825 PWs) bands (ev): -21.6588 -21.6588 -21.6187 -21.6187 -19.2052 -19.2051 -19.2021 -19.2021 -19.1831 -19.1830 -19.1788 -19.1788 -11.4928 -11.4927 -11.4414 -11.4413 -11.3461 -11.3456 -11.3388 -11.3384 -9.0898 -9.0897 -8.7665 -8.7664 -7.0884 -7.0881 -6.9000 -6.8997 -6.5894 -6.5893 -6.5281 -6.5280 -6.0301 -6.0298 -6.0019 -6.0012 -5.6839 -5.6832 -5.6673 -5.6666 -4.6538 -4.6519 -4.3882 -4.3845 -4.3019 -4.2993 -4.0585 -4.0555 -4.0286 -4.0272 -3.9016 -3.9002 -2.1380 -2.1380 -1.9958 -1.9933 -1.6549 -1.6534 -1.5530 -1.5522 -1.1932 -1.1929 -0.6255 -0.6240 -0.5178 -0.5167 -0.4621 -0.4571 -0.3666 -0.3630 0.0170 0.0209 6.6384 6.6390 6.7318 6.7326 6.9183 6.9187 7.5127 7.5146 7.6933 7.6939 8.3969 8.3988 8.5172 8.5183 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 0.0000 0.0000 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 0.3022 0.1206 ( 7831 PWs) bands (ev): -21.6537 -21.6537 -21.6237 -21.6237 -19.2210 -19.2210 -19.1994 -19.1994 -19.1825 -19.1825 -19.1666 -19.1666 -11.4913 -11.4913 -11.4431 -11.4430 -11.3608 -11.3608 -11.3199 -11.3199 -8.9685 -8.9684 -8.9067 -8.9066 -7.1993 -7.1992 -6.7635 -6.7634 -6.5890 -6.5890 -6.4894 -6.4893 -5.8945 -5.8941 -5.8820 -5.8818 -5.8516 -5.8514 -5.8130 -5.8128 -4.6471 -4.6457 -4.4726 -4.4720 -4.2191 -4.2167 -4.1487 -4.1470 -4.0309 -4.0272 -3.8943 -3.8941 -1.9690 -1.9688 -1.8669 -1.8654 -1.8044 -1.8037 -1.6611 -1.6606 -0.6563 -0.6519 -0.6030 -0.6002 -0.5711 -0.5696 -0.4731 -0.4692 -0.4645 -0.4619 -0.3812 -0.3811 6.6493 6.6496 6.7007 6.7013 6.9749 6.9758 7.5535 7.5544 7.8014 7.8030 8.4765 8.4772 8.8919 8.8921 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 0.0000 0.0000 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 0.3022 0.3822 ( 7847 PWs) bands (ev): -21.6444 -21.6444 -21.6303 -21.6303 -19.2184 -19.2184 -19.2179 -19.2179 -19.1698 -19.1698 -19.1692 -19.1692 -11.4655 -11.4654 -11.4645 -11.4645 -11.3446 -11.3446 -11.3435 -11.3435 -9.0948 -9.0948 -8.7764 -8.7764 -7.1775 -7.1775 -6.7724 -6.7724 -6.5174 -6.5174 -6.4766 -6.4766 -5.9724 -5.9720 -5.9719 -5.9719 -5.7503 -5.7500 -5.7490 -5.7490 -4.5758 -4.5758 -4.3453 -4.3451 -4.3404 -4.3404 -4.2108 -4.2108 -4.0175 -4.0174 -4.0117 -4.0117 -1.9070 -1.9070 -1.9044 -1.9042 -1.7723 -1.7723 -1.7668 -1.7660 -1.0808 -1.0808 -0.4842 -0.4842 -0.4745 -0.4729 -0.4533 -0.4533 -0.4416 -0.4410 -0.1688 -0.1688 6.5725 6.5725 6.5866 6.5877 6.5885 6.5885 8.0252 8.0252 8.0815 8.0835 8.0835 8.0846 9.2189 9.2192 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 0.0000 0.0000 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 0.3022-0.4025 ( 7807 PWs) bands (ev): -21.6411 -21.6411 -21.6310 -21.6310 -19.2233 -19.2233 -19.2019 -19.2019 -19.1857 -19.1857 -19.1698 -19.1698 -11.4858 -11.4857 -11.4139 -11.4139 -11.3721 -11.3720 -11.3564 -11.3564 -9.1184 -9.1184 -8.7279 -8.7279 -7.0581 -7.0580 -6.8344 -6.8342 -6.5530 -6.5529 -6.5198 -6.5198 -6.0468 -6.0466 -5.9608 -5.9608 -5.6908 -5.6904 -5.6842 -5.6842 -4.5207 -4.5166 -4.4194 -4.4178 -4.3099 -4.3055 -4.1763 -4.1760 -4.0700 -4.0700 -4.0092 -4.0072 -2.0508 -2.0507 -1.9340 -1.9329 -1.7584 -1.7578 -1.6361 -1.6359 -1.2425 -1.2424 -0.5728 -0.5725 -0.4778 -0.4755 -0.4580 -0.4575 -0.3922 -0.3917 0.0024 0.0047 6.4834 6.4838 6.6590 6.6597 6.7840 6.7844 7.6501 7.6501 7.9194 7.9194 8.2902 8.2902 8.6881 8.6882 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 0.0000 0.0000 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 0.3022-0.1409 ( 7801 PWs) bands (ev): -21.6516 -21.6516 -21.6232 -21.6232 -19.2114 -19.2114 -19.2025 -19.2025 -19.1866 -19.1866 -19.1744 -19.1744 -11.4950 -11.4950 -11.4114 -11.4114 -11.3800 -11.3800 -11.3390 -11.3389 -9.0408 -9.0408 -8.8093 -8.8092 -7.0483 -7.0480 -6.8893 -6.8891 -6.5854 -6.5854 -6.5389 -6.5388 -6.0135 -6.0133 -5.9301 -5.9300 -5.7190 -5.7186 -5.7139 -5.7138 -4.5916 -4.5902 -4.4828 -4.4803 -4.3007 -4.2992 -4.1232 -4.1184 -4.0206 -4.0190 -3.8944 -3.8940 -2.0803 -2.0802 -1.9162 -1.9144 -1.7567 -1.7557 -1.5790 -1.5787 -1.0306 -1.0303 -0.6369 -0.6362 -0.5175 -0.5137 -0.4588 -0.4584 -0.3717 -0.3712 -0.1661 -0.1620 6.5932 6.5933 6.7944 6.7950 7.1731 7.1731 7.4378 7.4389 7.7028 7.7033 8.0542 8.0546 8.6357 8.6359 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 0.0000 0.0000 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 = 0.2500-0.4613-0.0603 ( 7822 PWs) bands (ev): -21.6410 -21.6410 -21.6339 -21.6339 -19.2222 -19.2222 -19.1961 -19.1961 -19.1865 -19.1865 -19.1702 -19.1702 -11.4872 -11.4872 -11.4355 -11.4354 -11.3710 -11.3708 -11.3309 -11.3308 -9.0614 -9.0614 -8.7879 -8.7879 -7.0713 -7.0711 -6.8721 -6.8718 -6.5828 -6.5827 -6.5373 -6.5371 -5.9746 -5.9744 -5.9185 -5.9182 -5.7518 -5.7511 -5.7272 -5.7267 -4.5672 -4.5637 -4.5028 -4.5008 -4.2604 -4.2568 -4.1888 -4.1854 -3.9964 -3.9943 -3.9134 -3.9114 -2.0333 -2.0327 -1.8515 -1.8499 -1.8218 -1.8203 -1.6464 -1.6456 -1.0596 -1.0591 -0.5858 -0.5849 -0.5247 -0.5198 -0.4358 -0.4330 -0.3974 -0.3955 -0.1572 -0.1540 6.6055 6.6057 6.7287 6.7291 6.8706 6.8710 7.3507 7.3511 8.1189 8.1203 8.3364 8.3374 8.5985 8.6001 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 0.0000 0.0000 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 = 0.2500-0.4613 0.2012 ( 7807 PWs) bands (ev): -21.6411 -21.6411 -21.6310 -21.6310 -19.2233 -19.2233 -19.2019 -19.2019 -19.1857 -19.1857 -19.1698 -19.1698 -11.4858 -11.4857 -11.4139 -11.4139 -11.3721 -11.3720 -11.3564 -11.3564 -9.1184 -9.1184 -8.7279 -8.7279 -7.0581 -7.0580 -6.8344 -6.8342 -6.5530 -6.5529 -6.5198 -6.5198 -6.0468 -6.0466 -5.9608 -5.9608 -5.6908 -5.6904 -5.6842 -5.6842 -4.5207 -4.5166 -4.4194 -4.4178 -4.3099 -4.3055 -4.1763 -4.1760 -4.0700 -4.0700 -4.0092 -4.0072 -2.0508 -2.0507 -1.9340 -1.9329 -1.7584 -1.7578 -1.6361 -1.6359 -1.2425 -1.2424 -0.5728 -0.5725 -0.4778 -0.4755 -0.4580 -0.4575 -0.3922 -0.3917 0.0024 0.0047 6.4834 6.4838 6.6590 6.6597 6.7840 6.7844 7.6501 7.6501 7.9194 7.9194 8.2902 8.2902 8.6881 8.6882 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 0.0000 0.0000 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 = 0.2500-0.4613-0.5834 ( 7786 PWs) bands (ev): -21.6382 -21.6382 -21.6312 -21.6312 -19.2237 -19.2236 -19.1960 -19.1960 -19.1935 -19.1935 -19.1732 -19.1732 -11.4603 -11.4603 -11.4208 -11.4207 -11.4044 -11.4044 -11.3502 -11.3502 -9.0593 -9.0593 -8.7824 -8.7824 -7.0131 -7.0130 -6.8369 -6.8369 -6.5473 -6.5473 -6.5265 -6.5265 -5.9585 -5.9582 -5.9331 -5.9329 -5.7672 -5.7671 -5.7139 -5.7136 -4.5118 -4.5114 -4.4633 -4.4629 -4.3278 -4.3265 -4.2126 -4.2114 -4.0810 -4.0798 -3.9786 -3.9783 -2.0242 -2.0239 -1.8585 -1.8585 -1.8276 -1.8273 -1.6384 -1.6383 -1.0709 -1.0705 -0.5936 -0.5933 -0.5060 -0.5059 -0.4474 -0.4466 -0.4064 -0.4051 -0.1752 -0.1741 6.7699 6.7700 6.8032 6.8032 7.0108 7.0111 7.2504 7.2514 7.8073 7.8085 7.8349 7.8350 8.8432 8.8434 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 0.0000 0.0000 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 = 0.2500-0.4613-0.3219 ( 7804 PWs) bands (ev): -21.6361 -21.6361 -21.6361 -21.6361 -19.2119 -19.2119 -19.2119 -19.2119 -19.1784 -19.1784 -19.1784 -19.1784 -11.4580 -11.4580 -11.4580 -11.4580 -11.3580 -11.3580 -11.3580 -11.3580 -8.9224 -8.9224 -8.9223 -8.9223 -6.9501 -6.9501 -6.9498 -6.9498 -6.5633 -6.5633 -6.5630 -6.5630 -5.8590 -5.8590 -5.8585 -5.8585 -5.8192 -5.8192 -5.8188 -5.8188 -4.5406 -4.5406 -4.5369 -4.5369 -4.2726 -4.2726 -4.2692 -4.2692 -3.9384 -3.9384 -3.9364 -3.9364 -1.9393 -1.9393 -1.9389 -1.9389 -1.7229 -1.7229 -1.7218 -1.7218 -0.6726 -0.6726 -0.6672 -0.6672 -0.5482 -0.5482 -0.5428 -0.5428 -0.3906 -0.3906 -0.3898 -0.3898 6.8475 6.8475 6.8485 6.8485 7.1789 7.1789 7.1794 7.1794 7.8161 7.8161 7.8173 7.8173 8.7631 8.7636 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 0.0000 0.0000 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 = 0.2500-0.2068 0.0000 ( 7825 PWs) bands (ev): -21.6588 -21.6588 -21.6187 -21.6187 -19.2052 -19.2051 -19.2021 -19.2021 -19.1831 -19.1830 -19.1788 -19.1788 -11.4928 -11.4927 -11.4414 -11.4413 -11.3461 -11.3456 -11.3388 -11.3384 -9.0898 -9.0897 -8.7665 -8.7664 -7.0884 -7.0881 -6.9000 -6.8997 -6.5894 -6.5893 -6.5281 -6.5280 -6.0301 -6.0298 -6.0019 -6.0012 -5.6839 -5.6832 -5.6673 -5.6666 -4.6538 -4.6519 -4.3882 -4.3845 -4.3019 -4.2993 -4.0585 -4.0555 -4.0286 -4.0272 -3.9016 -3.9002 -2.1380 -2.1380 -1.9958 -1.9933 -1.6549 -1.6534 -1.5530 -1.5522 -1.1932 -1.1929 -0.6255 -0.6240 -0.5178 -0.5167 -0.4621 -0.4571 -0.3666 -0.3630 0.0170 0.0209 6.6384 6.6390 6.7318 6.7326 6.9183 6.9187 7.5127 7.5146 7.6933 7.6939 8.3969 8.3988 8.5172 8.5183 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 0.0000 0.0000 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 = 0.2500-0.2068 0.2616 ( 7801 PWs) bands (ev): -21.6516 -21.6516 -21.6232 -21.6232 -19.2114 -19.2114 -19.2025 -19.2025 -19.1866 -19.1866 -19.1744 -19.1744 -11.4950 -11.4950 -11.4114 -11.4114 -11.3800 -11.3800 -11.3390 -11.3389 -9.0408 -9.0408 -8.8093 -8.8092 -7.0483 -7.0480 -6.8893 -6.8891 -6.5854 -6.5854 -6.5389 -6.5388 -6.0135 -6.0133 -5.9301 -5.9300 -5.7190 -5.7186 -5.7139 -5.7138 -4.5916 -4.5902 -4.4828 -4.4803 -4.3006 -4.2992 -4.1232 -4.1184 -4.0206 -4.0190 -3.8945 -3.8940 -2.0803 -2.0802 -1.9162 -1.9144 -1.7567 -1.7557 -1.5790 -1.5787 -1.0306 -1.0303 -0.6369 -0.6362 -0.5175 -0.5137 -0.4588 -0.4584 -0.3717 -0.3712 -0.1661 -0.1620 6.5932 6.5933 6.7944 6.7950 7.1731 7.1731 7.4378 7.4389 7.7028 7.7033 8.0542 8.0546 8.6357 8.6359 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 0.0000 0.0000 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 = 0.2500-0.2068-0.5231 ( 7804 PWs) bands (ev): -21.6361 -21.6361 -21.6361 -21.6361 -19.2119 -19.2119 -19.2119 -19.2119 -19.1784 -19.1784 -19.1784 -19.1784 -11.4580 -11.4580 -11.4580 -11.4580 -11.3580 -11.3580 -11.3580 -11.3580 -8.9224 -8.9224 -8.9223 -8.9223 -6.9501 -6.9501 -6.9498 -6.9498 -6.5633 -6.5633 -6.5630 -6.5630 -5.8590 -5.8590 -5.8585 -5.8585 -5.8192 -5.8192 -5.8188 -5.8188 -4.5406 -4.5406 -4.5369 -4.5369 -4.2726 -4.2726 -4.2692 -4.2692 -3.9384 -3.9384 -3.9364 -3.9364 -1.9393 -1.9393 -1.9389 -1.9389 -1.7229 -1.7229 -1.7218 -1.7218 -0.6726 -0.6726 -0.6672 -0.6672 -0.5482 -0.5482 -0.5428 -0.5428 -0.3906 -0.3906 -0.3898 -0.3898 6.8475 6.8475 6.8485 6.8485 7.1789 7.1789 7.1794 7.1794 7.8161 7.8161 7.8173 7.8173 8.7631 8.7640 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 0.0000 0.0000 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 = 0.2500-0.2068-0.2616 ( 7801 PWs) bands (ev): -21.6516 -21.6516 -21.6232 -21.6232 -19.2114 -19.2114 -19.2025 -19.2025 -19.1866 -19.1866 -19.1744 -19.1744 -11.4950 -11.4950 -11.4114 -11.4114 -11.3800 -11.3800 -11.3390 -11.3389 -9.0408 -9.0408 -8.8093 -8.8092 -7.0483 -7.0480 -6.8893 -6.8891 -6.5854 -6.5854 -6.5389 -6.5388 -6.0135 -6.0133 -5.9300 -5.9300 -5.7190 -5.7186 -5.7139 -5.7138 -4.5916 -4.5902 -4.4828 -4.4803 -4.3007 -4.2992 -4.1232 -4.1184 -4.0206 -4.0190 -3.8945 -3.8940 -2.0803 -2.0802 -1.9162 -1.9144 -1.7567 -1.7557 -1.5790 -1.5787 -1.0306 -1.0303 -0.6369 -0.6362 -0.5175 -0.5137 -0.4588 -0.4584 -0.3717 -0.3712 -0.1661 -0.1620 6.5932 6.5933 6.7944 6.7950 7.1731 7.1731 7.4378 7.4389 7.7028 7.7033 8.0542 8.0546 8.6357 8.6359 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 0.0000 0.0000 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 =-0.5000-0.0954-0.1206 ( 7802 PWs) bands (ev): -21.6388 -21.6388 -21.6388 -21.6388 -19.2005 -19.2005 -19.2005 -19.2005 -19.1841 -19.1841 -19.1841 -19.1841 -11.4682 -11.4682 -11.4682 -11.4682 -11.3407 -11.3407 -11.3407 -11.3407 -8.9319 -8.9319 -8.9318 -8.9318 -7.0034 -7.0034 -7.0031 -7.0031 -6.5557 -6.5557 -6.5557 -6.5557 -5.8911 -5.8911 -5.8910 -5.8910 -5.8162 -5.8162 -5.8157 -5.8157 -4.5267 -4.5267 -4.5239 -4.5239 -4.1024 -4.1024 -4.1020 -4.1020 -4.0598 -4.0598 -4.0557 -4.0557 -1.8490 -1.8490 -1.8488 -1.8488 -1.7884 -1.7884 -1.7866 -1.7866 -0.6335 -0.6335 -0.6257 -0.6257 -0.5031 -0.5031 -0.4960 -0.4960 -0.4582 -0.4582 -0.4571 -0.4571 6.7874 6.7874 6.7883 6.7883 6.9581 6.9581 6.9584 6.9584 8.4151 8.4151 8.4158 8.4158 8.8407 8.8415 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 0.0000 0.0000 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 =-0.5000-0.0954 0.1409 ( 7822 PWs) bands (ev): -21.6410 -21.6410 -21.6339 -21.6339 -19.2222 -19.2222 -19.1961 -19.1961 -19.1865 -19.1865 -19.1702 -19.1701 -11.4872 -11.4872 -11.4355 -11.4354 -11.3710 -11.3708 -11.3309 -11.3308 -9.0614 -9.0614 -8.7879 -8.7879 -7.0713 -7.0711 -6.8721 -6.8718 -6.5828 -6.5827 -6.5373 -6.5371 -5.9746 -5.9744 -5.9185 -5.9182 -5.7518 -5.7511 -5.7272 -5.7267 -4.5672 -4.5637 -4.5028 -4.5008 -4.2604 -4.2568 -4.1888 -4.1854 -3.9964 -3.9943 -3.9134 -3.9114 -2.0333 -2.0327 -1.8515 -1.8499 -1.8218 -1.8203 -1.6464 -1.6456 -1.0596 -1.0591 -0.5858 -0.5849 -0.5247 -0.5198 -0.4358 -0.4330 -0.3974 -0.3955 -0.1572 -0.1540 6.6055 6.6057 6.7287 6.7291 6.8706 6.8710 7.3507 7.3511 8.1189 8.1203 8.3364 8.3374 8.5985 8.6001 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 0.0000 0.0000 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 =-0.5000-0.0954-0.6437 ( 7788 PWs) bands (ev): -21.6410 -21.6410 -21.6310 -21.6310 -19.2344 -19.2344 -19.1933 -19.1933 -19.1896 -19.1896 -19.1632 -19.1632 -11.4799 -11.4799 -11.4254 -11.4254 -11.4041 -11.4041 -11.3211 -11.3211 -9.1115 -9.1115 -8.7234 -8.7234 -7.0953 -7.0953 -6.7754 -6.7754 -6.6034 -6.6034 -6.5295 -6.5295 -5.9731 -5.9731 -5.9616 -5.9616 -5.7268 -5.7268 -5.6705 -5.6705 -4.6049 -4.6049 -4.4984 -4.4984 -4.3555 -4.3555 -4.1692 -4.1692 -3.9854 -3.9854 -3.8581 -3.8581 -2.1201 -2.1201 -1.8819 -1.8819 -1.8521 -1.8521 -1.5682 -1.5682 -1.2522 -1.2522 -0.6338 -0.6338 -0.4904 -0.4904 -0.4192 -0.4192 -0.3642 -0.3642 0.0196 0.0196 6.6508 6.6508 6.6668 6.6668 6.9911 6.9911 7.1104 7.1104 8.0263 8.0263 8.1378 8.1378 8.9464 8.9464 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 0.0000 0.0000 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 0.1591-0.0603 ( 7822 PWs) bands (ev): -21.6410 -21.6410 -21.6339 -21.6339 -19.2222 -19.2222 -19.1961 -19.1961 -19.1865 -19.1865 -19.1702 -19.1702 -11.4872 -11.4872 -11.4355 -11.4354 -11.3710 -11.3708 -11.3309 -11.3308 -9.0614 -9.0614 -8.7879 -8.7879 -7.0713 -7.0711 -6.8721 -6.8718 -6.5828 -6.5827 -6.5373 -6.5371 -5.9746 -5.9744 -5.9185 -5.9182 -5.7518 -5.7511 -5.7272 -5.7267 -4.5672 -4.5637 -4.5028 -4.5008 -4.2604 -4.2568 -4.1888 -4.1854 -3.9964 -3.9943 -3.9134 -3.9114 -2.0333 -2.0327 -1.8515 -1.8499 -1.8218 -1.8203 -1.6464 -1.6456 -1.0596 -1.0591 -0.5858 -0.5849 -0.5247 -0.5198 -0.4358 -0.4330 -0.3974 -0.3955 -0.1572 -0.1540 6.6055 6.6057 6.7287 6.7291 6.8706 6.8710 7.3507 7.3511 8.1189 8.1203 8.3364 8.3374 8.5985 8.6001 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 0.0000 0.0000 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 0.1591 0.2012 ( 7807 PWs) bands (ev): -21.6411 -21.6411 -21.6310 -21.6310 -19.2233 -19.2233 -19.2019 -19.2019 -19.1857 -19.1857 -19.1698 -19.1698 -11.4858 -11.4857 -11.4139 -11.4139 -11.3721 -11.3720 -11.3564 -11.3564 -9.1184 -9.1184 -8.7279 -8.7279 -7.0581 -7.0580 -6.8344 -6.8342 -6.5530 -6.5529 -6.5198 -6.5198 -6.0468 -6.0466 -5.9608 -5.9608 -5.6908 -5.6904 -5.6842 -5.6842 -4.5207 -4.5166 -4.4194 -4.4178 -4.3099 -4.3055 -4.1763 -4.1760 -4.0700 -4.0700 -4.0092 -4.0072 -2.0508 -2.0507 -1.9340 -1.9329 -1.7584 -1.7578 -1.6361 -1.6359 -1.2425 -1.2424 -0.5728 -0.5725 -0.4778 -0.4755 -0.4580 -0.4575 -0.3922 -0.3917 0.0024 0.0047 6.4834 6.4838 6.6590 6.6597 6.7840 6.7844 7.6501 7.6501 7.9194 7.9194 8.2902 8.2902 8.6881 8.6882 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 0.0000 0.0000 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 0.1591-0.5834 ( 7786 PWs) bands (ev): -21.6382 -21.6382 -21.6312 -21.6312 -19.2237 -19.2236 -19.1960 -19.1960 -19.1935 -19.1935 -19.1732 -19.1732 -11.4603 -11.4603 -11.4208 -11.4207 -11.4044 -11.4044 -11.3502 -11.3502 -9.0593 -9.0593 -8.7824 -8.7824 -7.0131 -7.0130 -6.8369 -6.8369 -6.5473 -6.5473 -6.5265 -6.5265 -5.9585 -5.9582 -5.9331 -5.9329 -5.7672 -5.7671 -5.7139 -5.7136 -4.5118 -4.5114 -4.4633 -4.4629 -4.3278 -4.3265 -4.2126 -4.2114 -4.0810 -4.0798 -3.9786 -3.9783 -2.0242 -2.0239 -1.8585 -1.8585 -1.8276 -1.8273 -1.6384 -1.6383 -1.0709 -1.0705 -0.5936 -0.5933 -0.5060 -0.5059 -0.4474 -0.4466 -0.4064 -0.4051 -0.1752 -0.1741 6.7699 6.7700 6.8032 6.8032 7.0108 7.0111 7.2504 7.2514 7.8073 7.8085 7.8349 7.8350 8.8430 8.8431 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 0.0000 0.0000 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 0.1591-0.3219 ( 7804 PWs) bands (ev): -21.6361 -21.6361 -21.6361 -21.6361 -19.2119 -19.2119 -19.2119 -19.2119 -19.1784 -19.1784 -19.1784 -19.1784 -11.4580 -11.4580 -11.4580 -11.4580 -11.3580 -11.3580 -11.3580 -11.3580 -8.9224 -8.9224 -8.9223 -8.9223 -6.9501 -6.9501 -6.9498 -6.9498 -6.5633 -6.5633 -6.5630 -6.5630 -5.8590 -5.8590 -5.8585 -5.8585 -5.8192 -5.8192 -5.8188 -5.8188 -4.5406 -4.5406 -4.5369 -4.5369 -4.2726 -4.2726 -4.2692 -4.2692 -3.9384 -3.9384 -3.9364 -3.9364 -1.9393 -1.9393 -1.9389 -1.9389 -1.7229 -1.7229 -1.7218 -1.7218 -0.6726 -0.6726 -0.6672 -0.6672 -0.5482 -0.5482 -0.5428 -0.5428 -0.3906 -0.3906 -0.3898 -0.3898 6.8475 6.8475 6.8485 6.8485 7.1789 7.1789 7.1794 7.1794 7.8161 7.8161 7.8173 7.8173 8.7633 8.7638 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 0.0000 0.0000 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 =-0.5000-0.6044-0.2412 ( 7788 PWs) bands (ev): -21.6410 -21.6410 -21.6310 -21.6310 -19.2344 -19.2344 -19.1933 -19.1933 -19.1896 -19.1896 -19.1632 -19.1632 -11.4799 -11.4799 -11.4254 -11.4254 -11.4041 -11.4041 -11.3211 -11.3211 -9.1115 -9.1115 -8.7234 -8.7234 -7.0953 -7.0953 -6.7754 -6.7754 -6.6034 -6.6034 -6.5295 -6.5295 -5.9731 -5.9731 -5.9616 -5.9616 -5.7268 -5.7268 -5.6705 -5.6705 -4.6049 -4.6049 -4.4984 -4.4984 -4.3555 -4.3555 -4.1692 -4.1692 -3.9854 -3.9854 -3.8581 -3.8581 -2.1201 -2.1201 -1.8819 -1.8819 -1.8521 -1.8521 -1.5682 -1.5682 -1.2522 -1.2522 -0.6338 -0.6338 -0.4904 -0.4904 -0.4192 -0.4192 -0.3642 -0.3642 0.0196 0.0196 6.6508 6.6508 6.6668 6.6668 6.9911 6.9911 7.1104 7.1104 8.0263 8.0263 8.1378 8.1378 8.9463 8.9464 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 0.0000 0.0000 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 =-0.5000-0.6044 0.0203 ( 7786 PWs) bands (ev): -21.6382 -21.6382 -21.6312 -21.6312 -19.2237 -19.2236 -19.1960 -19.1960 -19.1935 -19.1935 -19.1732 -19.1732 -11.4603 -11.4603 -11.4208 -11.4207 -11.4044 -11.4044 -11.3502 -11.3502 -9.0593 -9.0593 -8.7824 -8.7824 -7.0131 -7.0130 -6.8369 -6.8369 -6.5473 -6.5473 -6.5265 -6.5265 -5.9585 -5.9582 -5.9331 -5.9329 -5.7672 -5.7671 -5.7139 -5.7136 -4.5118 -4.5114 -4.4633 -4.4629 -4.3278 -4.3265 -4.2126 -4.2114 -4.0810 -4.0798 -3.9786 -3.9783 -2.0242 -2.0239 -1.8585 -1.8585 -1.8276 -1.8273 -1.6384 -1.6383 -1.0709 -1.0705 -0.5936 -0.5933 -0.5060 -0.5059 -0.4474 -0.4466 -0.4064 -0.4051 -0.1752 -0.1741 6.7699 6.7700 6.8032 6.8032 7.0108 7.0111 7.2504 7.2514 7.8073 7.8085 7.8349 7.8350 8.8430 8.8430 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 0.0000 0.0000 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 =-0.5000-0.6044-0.7643 ( 7842 PWs) bands (ev): -21.6334 -21.6334 -21.6334 -21.6334 -19.1984 -19.1984 -19.1983 -19.1983 -19.1978 -19.1978 -19.1978 -19.1978 -11.4107 -11.4107 -11.4107 -11.4107 -11.4097 -11.4097 -11.4097 -11.4097 -8.9244 -8.9244 -8.9244 -8.9244 -6.9112 -6.9112 -6.9112 -6.9112 -6.5048 -6.5048 -6.5048 -6.5048 -5.8569 -5.8569 -5.8564 -5.8564 -5.8557 -5.8557 -5.8557 -5.8557 -4.3820 -4.3820 -4.3820 -4.3820 -4.2294 -4.2294 -4.2288 -4.2288 -4.2242 -4.2242 -4.2242 -4.2242 -1.8211 -1.8211 -1.8211 -1.8211 -1.8171 -1.8171 -1.8167 -1.8167 -0.6361 -0.6361 -0.6361 -0.6361 -0.5012 -0.5012 -0.5012 -0.5012 -0.4912 -0.4912 -0.4903 -0.4903 7.2017 7.2017 7.2033 7.2033 7.2039 7.2039 7.2039 7.2039 7.2569 7.2569 7.2569 7.2569 8.6942 8.6942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5090 ev ! total energy = -282.95586515 Ry Harris-Foulkes estimate = -282.95586515 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -226.58468198 Ry hartree contribution = 140.77070981 Ry xc contribution = -81.19168439 Ry ewald contribution = -115.95020860 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file H2CO.save init_run : 14.99s CPU 7.95s WALL ( 1 calls) electrons : 486.76s CPU 273.92s WALL ( 1 calls) Called by init_run: wfcinit : 13.35s CPU 6.96s WALL ( 1 calls) potinit : 0.48s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 414.71s CPU 236.28s WALL ( 19 calls) sum_band : 70.27s CPU 36.70s WALL ( 19 calls) v_of_rho : 0.30s CPU 0.16s WALL ( 20 calls) v_h : 0.02s CPU 0.01s WALL ( 20 calls) v_xc : 0.29s CPU 0.15s WALL ( 20 calls) newd : 0.98s CPU 0.51s WALL ( 20 calls) mix_rho : 0.26s CPU 0.14s WALL ( 19 calls) Called by c_bands: init_us_2 : 1.24s CPU 0.64s WALL ( 1404 calls) cegterg : 407.43s CPU 232.45s WALL ( 684 calls) Called by sum_band: sum_band:bec : 2.76s CPU 1.40s WALL ( 684 calls) addusdens : 0.68s CPU 0.45s WALL ( 19 calls) Called by *egterg: h_psi : 287.77s CPU 155.69s WALL ( 2736 calls) s_psi : 16.44s CPU 8.88s WALL ( 2736 calls) g_psi : 0.48s CPU 0.28s WALL ( 2016 calls) cdiaghg : 65.67s CPU 44.48s WALL ( 2700 calls) cegterg:over : 16.43s CPU 10.08s WALL ( 2016 calls) cegterg:upda : 13.14s CPU 7.83s WALL ( 2016 calls) cegterg:last : 3.97s CPU 3.03s WALL ( 720 calls) cdiaghg:chol : 3.78s CPU 2.60s WALL ( 2700 calls) cdiaghg:inve : 2.44s CPU 1.65s WALL ( 2700 calls) cdiaghg:para : 4.38s CPU 3.19s WALL ( 5400 calls) Called by h_psi: h_psi:vloc : 252.19s CPU 136.13s WALL ( 2736 calls) h_psi:vnl : 34.53s CPU 18.99s WALL ( 2736 calls) add_vuspsi : 16.78s CPU 9.16s WALL ( 2736 calls) General routines calbec : 24.69s CPU 13.39s WALL ( 3420 calls) fft : 0.82s CPU 0.46s WALL ( 604 calls) ffts : 0.17s CPU 0.09s WALL ( 156 calls) fftw : 289.86s CPU 155.78s WALL ( 768108 calls) interpolate : 0.40s CPU 0.20s WALL ( 156 calls) Parallel routines fft_scatter : 123.76s CPU 68.47s WALL ( 768868 calls) PWSCF : 8m26.86s CPU 4m48.34s WALL This run was terminated on: 0:33:13 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=