Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:22:11 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 121 81 22 8909 4837 702 Max 122 82 23 8916 4870 707 Sum 4389 2925 805 320893 174631 25351 bravais-lattice index = 14 lattice parameter (alat) = 10.4162 a.u. unit-cell volume = 3257.0665 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 178.00 number of Kohn-Sham states= 214 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.416170 celldm(2)= 1.591038 celldm(3)= 1.995918 celldm(4)= 0.378261 celldm(5)= 0.151071 celldm(6)= 0.174112 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.277019 1.566736 0.000000 ) a(3) = ( 0.301525 0.713375 1.839529 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.176813 -0.095346 ) b(2) = ( 0.000000 0.638270 -0.247523 ) b(3) = ( 0.000000 0.000000 0.543617 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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) Cl 7.00 35.45300 Cl( 1.00) Re 15.00 186.20700 Re( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1812058), wk = 0.0555556 k( 3) = ( 0.0000000 0.2127566 -0.0825076), wk = 0.0555556 k( 4) = ( 0.0000000 0.2127566 0.0986982), wk = 0.0555556 k( 5) = ( 0.0000000 0.2127566 -0.2637134), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0442032 -0.0238365), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0442032 0.1573693), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0442032 -0.2050423), wk = 0.0555556 k( 9) = ( 0.2500000 0.1685533 -0.1063441), wk = 0.0555556 k( 10) = ( 0.2500000 0.1685533 0.0748617), wk = 0.0555556 k( 11) = ( 0.2500000 0.1685533 -0.2875499), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2569598 0.0586711), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2569598 0.2398769), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2569598 -0.1225347), wk = 0.0555556 k( 15) = ( -0.5000000 0.0884065 0.0476729), wk = 0.0277778 k( 16) = ( -0.5000000 0.0884065 0.2288787), wk = 0.0555556 k( 17) = ( -0.5000000 0.3011630 -0.0348347), wk = 0.0555556 k( 18) = ( -0.5000000 0.3011630 0.1463711), wk = 0.0555556 k( 19) = ( -0.5000000 0.3011630 -0.2160404), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 320893 G-vectors FFT dimensions: ( 60, 96, 120) Smooth grid: 174631 G-vectors FFT dimensions: ( 50, 80, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.98 Mb ( 1220, 214) NL pseudopotentials 5.47 Mb ( 610, 588) Each V/rho on FFT grid 0.35 Mb ( 23040) Each G-vector array 0.07 Mb ( 8912) G-vector shells 0.07 Mb ( 8912) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.94 Mb ( 1220, 856) Each subspace H/S matrix 0.70 Mb ( 214, 214) Each matrix 3.84 Mb ( 588, 2, 214) Arrays for rho mixing 2.81 Mb ( 23040, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 177.99867, renormalised to 178.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 18.1 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 60.3 secs total energy = -1315.16941314 Ry Harris-Foulkes estimate = -1320.91690511 Ry estimated scf accuracy < 7.14042497 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-03, avg # of iterations = 4.0 total cpu time spent up to now is 125.2 secs total energy = -1310.26942287 Ry Harris-Foulkes estimate = -1329.43377836 Ry estimated scf accuracy < 67.56792306 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-03, avg # of iterations = 4.0 total cpu time spent up to now is 184.4 secs total energy = -1318.40815434 Ry Harris-Foulkes estimate = -1320.79800244 Ry estimated scf accuracy < 11.42597799 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-03, avg # of iterations = 1.2 total cpu time spent up to now is 217.7 secs total energy = -1319.48119249 Ry Harris-Foulkes estimate = -1319.67426864 Ry estimated scf accuracy < 0.70967703 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 3.7 total cpu time spent up to now is 265.5 secs total energy = -1319.64456522 Ry Harris-Foulkes estimate = -1319.70893355 Ry estimated scf accuracy < 0.21693218 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.5 total cpu time spent up to now is 300.9 secs total energy = -1319.65178057 Ry Harris-Foulkes estimate = -1319.66763645 Ry estimated scf accuracy < 0.05375887 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-05, avg # of iterations = 5.1 total cpu time spent up to now is 351.4 secs total energy = -1319.65432157 Ry Harris-Foulkes estimate = -1319.66705458 Ry estimated scf accuracy < 0.03765423 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-05, avg # of iterations = 2.0 total cpu time spent up to now is 386.0 secs total energy = -1319.65926114 Ry Harris-Foulkes estimate = -1319.66265092 Ry estimated scf accuracy < 0.01240647 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-06, avg # of iterations = 1.8 total cpu time spent up to now is 420.4 secs total energy = -1319.66037465 Ry Harris-Foulkes estimate = -1319.66106452 Ry estimated scf accuracy < 0.00282757 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 3.5 total cpu time spent up to now is 462.2 secs total energy = -1319.66066422 Ry Harris-Foulkes estimate = -1319.66096513 Ry estimated scf accuracy < 0.00101747 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 1.1 total cpu time spent up to now is 496.1 secs total energy = -1319.66072611 Ry Harris-Foulkes estimate = -1319.66077725 Ry estimated scf accuracy < 0.00017411 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-08, avg # of iterations = 3.0 total cpu time spent up to now is 540.0 secs total energy = -1319.66075037 Ry Harris-Foulkes estimate = -1319.66077146 Ry estimated scf accuracy < 0.00004636 Ry iteration # 13 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 3.2 total cpu time spent up to now is 585.3 secs total energy = -1319.66074995 Ry Harris-Foulkes estimate = -1319.66077321 Ry estimated scf accuracy < 0.00007407 Ry iteration # 14 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 3.7 total cpu time spent up to now is 623.3 secs total energy = -1319.66075867 Ry Harris-Foulkes estimate = -1319.66076135 Ry estimated scf accuracy < 0.00000713 Ry iteration # 15 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-09, avg # of iterations = 3.1 total cpu time spent up to now is 671.3 secs total energy = -1319.66076106 Ry Harris-Foulkes estimate = -1319.66076160 Ry estimated scf accuracy < 0.00000150 Ry iteration # 16 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 2.1 total cpu time spent up to now is 707.0 secs total energy = -1319.66076127 Ry Harris-Foulkes estimate = -1319.66076136 Ry estimated scf accuracy < 0.00000026 Ry iteration # 17 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 750.5 secs total energy = -1319.66076132 Ry Harris-Foulkes estimate = -1319.66076135 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-11, avg # of iterations = 3.0 total cpu time spent up to now is 790.7 secs total energy = -1319.66076133 Ry Harris-Foulkes estimate = -1319.66076134 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 2.1 total cpu time spent up to now is 826.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21833 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 -77.8598 -77.8598 -77.8598 -77.8598 -48.6482 -48.6482 -48.6481 -48.6481 -47.8099 -47.8099 -47.8098 -47.8098 -37.9874 -37.9874 -37.9867 -37.9867 -37.7972 -37.7972 -37.7969 -37.7969 -37.2384 -37.2384 -37.2384 -37.2384 -36.6070 -36.6070 -36.6069 -36.6069 -15.5293 -15.5293 -15.4628 -15.4628 -15.2941 -15.2941 -15.2032 -15.2032 -14.9538 -14.9538 -14.9014 -14.9014 -14.6590 -14.6590 -14.6037 -14.6037 -12.1166 -12.1166 -12.1163 -12.1163 -11.4254 -11.4254 -11.2810 -11.2810 -10.8234 -10.8234 -10.7597 -10.7597 -10.7182 -10.7182 -10.6750 -10.6750 -10.6295 -10.6295 -10.5888 -10.5888 -3.3981 -3.3981 -3.2151 -3.2151 -2.7277 -2.7277 -2.7107 -2.7107 -2.5953 -2.5953 -2.4973 -2.4973 -2.3854 -2.3854 -2.3724 -2.3724 -2.1559 -2.1559 -2.1019 -2.1019 -2.0773 -2.0773 -1.9899 -1.9899 -1.8968 -1.8968 -1.8136 -1.8136 -1.7929 -1.7929 -1.6133 -1.6133 -1.5336 -1.5336 -1.4213 -1.4213 -1.3761 -1.3761 -1.3464 -1.3464 -1.2414 -1.2414 -0.9608 -0.9608 -0.7939 -0.7939 -0.5987 -0.5987 -0.3235 -0.3235 -0.2283 -0.2283 -0.0321 -0.0321 0.0749 0.0749 0.1193 0.1193 0.1621 0.1621 0.3248 0.3248 0.3327 0.3327 0.4334 0.4334 0.5731 0.5731 0.6718 0.6718 0.7173 0.7173 0.8159 0.8159 0.9767 0.9767 1.0588 1.0588 1.1521 1.1521 1.2626 1.2626 1.4654 1.4654 1.4955 1.4955 1.5695 1.5695 1.7198 1.7198 1.7357 1.7357 1.7995 1.7995 1.8900 1.8900 1.9040 1.9040 2.0007 2.0007 2.0493 2.0493 2.2461 2.2461 2.5544 2.5544 2.5586 2.5586 4.0121 4.0121 4.0985 4.0985 5.0402 5.0402 5.1504 5.1504 5.2965 5.2965 5.3105 5.3105 5.5176 5.5176 5.5791 5.5791 5.7050 5.7050 5.7362 5.7362 6.4626 6.4626 6.5019 6.5019 7.2316 7.2316 7.3652 7.3652 7.4881 7.4881 7.5273 7.5273 7.9976 7.9976 8.1259 8.1259 8.4293 8.4293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9796 0.9796 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1812 ( 21823 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 -77.8598 -77.8598 -77.8597 -77.8597 -48.6482 -48.6482 -48.6481 -48.6481 -47.8099 -47.8099 -47.8098 -47.8098 -37.9874 -37.9874 -37.9866 -37.9866 -37.7972 -37.7972 -37.7969 -37.7969 -37.2384 -37.2384 -37.2384 -37.2384 -36.6070 -36.6070 -36.6069 -36.6069 -15.5160 -15.5160 -15.4839 -15.4839 -15.2679 -15.2679 -15.2234 -15.2234 -14.9482 -14.9482 -14.9054 -14.9054 -14.6580 -14.6580 -14.6043 -14.6043 -12.1216 -12.1216 -12.1112 -12.1112 -11.3979 -11.3979 -11.3232 -11.3232 -10.7837 -10.7837 -10.7519 -10.7519 -10.7226 -10.7226 -10.6961 -10.6961 -10.6218 -10.6218 -10.6036 -10.6036 -3.3684 -3.3684 -3.2628 -3.2628 -2.7333 -2.7333 -2.6901 -2.6901 -2.6326 -2.6326 -2.4924 -2.4924 -2.3739 -2.3739 -2.3629 -2.3629 -2.1484 -2.1484 -2.0953 -2.0953 -2.0529 -2.0529 -1.9980 -1.9980 -1.8833 -1.8833 -1.8190 -1.8190 -1.7811 -1.7811 -1.6854 -1.6854 -1.5426 -1.5426 -1.4553 -1.4553 -1.3462 -1.3462 -1.2853 -1.2853 -1.1949 -1.1949 -1.0179 -1.0179 -0.7449 -0.7449 -0.6358 -0.6358 -0.3002 -0.3002 -0.2272 -0.2272 -0.0431 -0.0431 0.0223 0.0223 0.1098 0.1098 0.2110 0.2110 0.2894 0.2894 0.3462 0.3462 0.4505 0.4505 0.5314 0.5314 0.7097 0.7097 0.7413 0.7413 0.7953 0.7953 0.9772 0.9772 1.0294 1.0294 1.1518 1.1518 1.3023 1.3023 1.4673 1.4673 1.4933 1.4933 1.5962 1.5962 1.6861 1.6861 1.7496 1.7496 1.8090 1.8090 1.8854 1.8854 1.9606 1.9606 1.9849 1.9849 2.0579 2.0579 2.1322 2.1322 2.5565 2.5565 2.5608 2.5608 4.0295 4.0295 4.0843 4.0843 5.0772 5.0772 5.1353 5.1353 5.2991 5.2991 5.3360 5.3360 5.5108 5.5108 5.5513 5.5513 5.6910 5.6910 5.7390 5.7390 6.4652 6.4652 6.5138 6.5138 7.2542 7.2542 7.3689 7.3689 7.4884 7.4884 7.5113 7.5113 8.0049 8.0049 8.1121 8.1121 8.3598 8.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9306 0.9306 0.1927 0.1927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2128-0.0825 ( 21827 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 -77.8598 -77.8598 -77.8597 -77.8597 -48.6482 -48.6482 -48.6481 -48.6481 -47.8099 -47.8099 -47.8098 -47.8098 -37.9874 -37.9874 -37.9867 -37.9867 -37.7972 -37.7972 -37.7969 -37.7969 -37.2384 -37.2384 -37.2384 -37.2384 -36.6070 -36.6070 -36.6069 -36.6069 -15.5134 -15.5134 -15.4801 -15.4801 -15.2723 -15.2723 -15.2263 -15.2263 -14.9480 -14.9480 -14.9058 -14.9058 -14.6581 -14.6581 -14.6042 -14.6042 -12.1159 -12.1159 -12.1155 -12.1155 -11.3982 -11.3982 -11.3230 -11.3230 -10.7887 -10.7887 -10.7613 -10.7613 -10.7239 -10.7239 -10.6983 -10.6983 -10.6192 -10.6192 -10.5876 -10.5876 -3.3469 -3.3469 -3.2380 -3.2380 -2.7018 -2.7018 -2.6576 -2.6576 -2.5961 -2.5961 -2.5522 -2.5522 -2.4124 -2.4124 -2.3448 -2.3448 -2.1728 -2.1728 -2.1202 -2.1202 -2.0865 -2.0865 -2.0438 -2.0438 -1.9013 -1.9013 -1.8623 -1.8623 -1.8034 -1.8034 -1.6677 -1.6677 -1.5864 -1.5864 -1.4879 -1.4879 -1.3451 -1.3451 -1.2598 -1.2598 -1.1073 -1.1073 -0.9615 -0.9615 -0.7418 -0.7418 -0.6453 -0.6453 -0.3089 -0.3089 -0.1788 -0.1788 -0.0059 -0.0059 0.0611 0.0611 0.1442 0.1442 0.1999 0.1999 0.3065 0.3065 0.3696 0.3696 0.4210 0.4210 0.5262 0.5262 0.6640 0.6640 0.6930 0.6930 0.8007 0.8007 0.9734 0.9734 1.0348 1.0348 1.1330 1.1330 1.2561 1.2561 1.4137 1.4137 1.6044 1.6044 1.6630 1.6630 1.7163 1.7163 1.7299 1.7299 1.8099 1.8099 1.8638 1.8638 1.9152 1.9152 1.9867 1.9867 2.0287 2.0287 2.1020 2.1020 2.5374 2.5374 2.6167 2.6167 4.0218 4.0218 4.1181 4.1181 5.0882 5.0882 5.1589 5.1589 5.2840 5.2840 5.3658 5.3658 5.4985 5.4985 5.5548 5.5548 5.6232 5.6232 5.6868 5.6868 6.4356 6.4356 6.5029 6.5029 7.2790 7.2790 7.3531 7.3531 7.4523 7.4523 7.6366 7.6366 8.0102 8.0102 8.0981 8.0981 8.4556 8.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9593 0.9593 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2128 0.0987 ( 21814 PWs) bands (ev): -78.6340 -78.6340 -78.6339 -78.6339 -77.8598 -77.8598 -77.8597 -77.8597 -48.6482 -48.6482 -48.6481 -48.6481 -47.8099 -47.8099 -47.8098 -47.8098 -37.9873 -37.9873 -37.9867 -37.9867 -37.7972 -37.7972 -37.7969 -37.7969 -37.2384 -37.2384 -37.2384 -37.2384 -36.6069 -36.6069 -36.6069 -36.6069 -15.5085 -15.5085 -15.4855 -15.4855 -15.2737 -15.2737 -15.2243 -15.2243 -14.9480 -14.9480 -14.9059 -14.9059 -14.6581 -14.6581 -14.6042 -14.6042 -12.1206 -12.1206 -12.1106 -12.1106 -11.4083 -11.4083 -11.3057 -11.3057 -10.8211 -10.8211 -10.7725 -10.7725 -10.7116 -10.7116 -10.6749 -10.6749 -10.6129 -10.6129 -10.5931 -10.5931 -3.3450 -3.3450 -3.2479 -3.2479 -2.6981 -2.6981 -2.6564 -2.6564 -2.6208 -2.6208 -2.5333 -2.5333 -2.3964 -2.3964 -2.3273 -2.3273 -2.1832 -2.1832 -2.1171 -2.1171 -2.0717 -2.0717 -2.0402 -2.0402 -1.9081 -1.9081 -1.8735 -1.8735 -1.8062 -1.8062 -1.7469 -1.7469 -1.5586 -1.5586 -1.4532 -1.4532 -1.3544 -1.3544 -1.2859 -1.2859 -1.0770 -1.0770 -0.9689 -0.9689 -0.7464 -0.7464 -0.6056 -0.6056 -0.2989 -0.2989 -0.1855 -0.1855 -0.0282 -0.0282 0.0441 0.0441 0.1613 0.1613 0.2164 0.2164 0.3106 0.3106 0.3639 0.3639 0.4097 0.4097 0.5108 0.5108 0.7112 0.7112 0.7350 0.7350 0.7886 0.7886 0.9529 0.9529 1.0067 1.0067 1.1592 1.1592 1.3019 1.3019 1.3954 1.3954 1.4769 1.4769 1.6265 1.6265 1.6521 1.6521 1.7283 1.7283 1.7936 1.7936 1.8957 1.8957 1.9307 1.9307 1.9857 1.9857 2.0720 2.0720 2.1978 2.1978 2.5353 2.5353 2.6225 2.6225 3.9962 3.9962 4.1211 4.1211 5.0917 5.0917 5.1859 5.1859 5.2778 5.2778 5.3598 5.3598 5.4916 5.4916 5.5438 5.5438 5.6202 5.6202 5.6874 5.6874 6.4468 6.4468 6.4890 6.4890 7.2910 7.2910 7.3742 7.3742 7.5091 7.5091 7.5980 7.5980 8.0009 8.0009 8.0749 8.0749 8.4256 8.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.0158 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2128-0.2637 ( 21813 PWs) bands (ev): -78.6340 -78.6340 -78.6339 -78.6339 -77.8598 -77.8598 -77.8597 -77.8597 -48.6482 -48.6482 -48.6481 -48.6481 -47.8099 -47.8099 -47.8098 -47.8098 -37.9874 -37.9874 -37.9866 -37.9866 -37.7972 -37.7972 -37.7969 -37.7969 -37.2384 -37.2384 -37.2384 -37.2384 -36.6069 -36.6069 -36.6069 -36.6069 -15.5222 -15.5222 -15.4639 -15.4639 -15.3001 -15.3001 -15.2037 -15.2037 -14.9536 -14.9536 -14.9020 -14.9020 -14.6590 -14.6590 -14.6036 -14.6036 -12.1207 -12.1207 -12.1106 -12.1106 -11.3759 -11.3759 -11.3488 -11.3488 -10.7840 -10.7840 -10.7679 -10.7679 -10.7174 -10.7174 -10.6939 -10.6939 -10.6181 -10.6181 -10.5941 -10.5941 -3.3801 -3.3801 -3.2019 -3.2019 -2.7004 -2.7004 -2.6430 -2.6430 -2.6193 -2.6193 -2.5418 -2.5418 -2.4060 -2.4060 -2.3509 -2.3509 -2.1719 -2.1719 -2.1318 -2.1318 -2.0862 -2.0862 -2.0365 -2.0365 -1.9175 -1.9175 -1.8595 -1.8595 -1.8139 -1.8139 -1.7343 -1.7343 -1.5782 -1.5782 -1.4260 -1.4260 -1.3348 -1.3348 -1.2557 -1.2557 -1.0443 -1.0443 -0.9973 -0.9973 -0.7196 -0.7196 -0.6509 -0.6509 -0.3264 -0.3264 -0.2049 -0.2049 -0.0080 -0.0080 0.0562 0.0562 0.1422 0.1422 0.2069 0.2069 0.3037 0.3037 0.3723 0.3723 0.4472 0.4472 0.5051 0.5051 0.6713 0.6713 0.7284 0.7284 0.8185 0.8185 0.9344 0.9344 1.0074 1.0074 1.1520 1.1520 1.2633 1.2633 1.4204 1.4204 1.5612 1.5612 1.6417 1.6417 1.6917 1.6917 1.7496 1.7496 1.7758 1.7758 1.8913 1.8913 1.9454 1.9454 1.9931 1.9931 2.0429 2.0429 2.0897 2.0897 2.5423 2.5423 2.6153 2.6153 4.0134 4.0134 4.1155 4.1155 5.1155 5.1155 5.1660 5.1660 5.2862 5.2862 5.3519 5.3519 5.5088 5.5088 5.5334 5.5334 5.6162 5.6162 5.6824 5.6824 6.4625 6.4625 6.4845 6.4845 7.2970 7.2970 7.3950 7.3950 7.4580 7.4580 7.6038 7.6038 8.0051 8.0051 8.0786 8.0786 8.4106 8.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9776 0.9776 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0442-0.0238 ( 21827 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 -77.8598 -77.8598 -77.8598 -77.8598 -48.6482 -48.6482 -48.6481 -48.6481 -47.8099 -47.8099 -47.8099 -47.8099 -37.9874 -37.9874 -37.9867 -37.9867 -37.7972 -37.7972 -37.7969 -37.7969 -37.2384 -37.2384 -37.2384 -37.2384 -36.6070 -36.6070 -36.6069 -36.6069 -15.4993 -15.4993 -15.4803 -15.4803 -15.2507 -15.2507 -15.2301 -15.2301 -14.9467 -14.9467 -14.9067 -14.9067 -14.6642 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2.5397 2.5915 2.5915 3.9959 3.9959 4.1320 4.1320 5.0872 5.0872 5.1531 5.1531 5.2726 5.2726 5.3801 5.3801 5.4868 5.4868 5.5723 5.5723 5.6427 5.6427 5.7252 5.7252 6.4321 6.4321 6.4740 6.4740 7.1910 7.1910 7.4386 7.4386 7.4744 7.4744 7.5793 7.5793 8.0063 8.0063 8.1454 8.1454 8.3528 8.3528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0442 0.1574 ( 21820 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 -77.8598 -77.8598 -77.8597 -77.8597 -48.6482 -48.6482 -48.6481 -48.6481 -47.8099 -47.8099 -47.8098 -47.8098 -37.9874 -37.9874 -37.9867 -37.9867 -37.7972 -37.7972 -37.7969 -37.7969 -37.2385 -37.2385 -37.2384 -37.2384 -36.6070 -36.6070 -36.6069 -36.6069 -15.5139 -15.5139 -15.4589 -15.4589 -15.2817 -15.2817 -15.2042 -15.2042 -14.9519 -14.9519 -14.9030 -14.9030 -14.6652 -14.6652 -14.6149 -14.6149 -12.1190 -12.1190 -12.1094 -12.1094 -11.3706 -11.3706 -11.3108 -11.3108 -10.8160 -10.8160 -10.7648 -10.7648 -10.7211 -10.7211 -10.6961 -10.6961 -10.6275 -10.6275 -10.6226 -10.6226 -3.3798 -3.3798 -3.2243 -3.2243 -2.7435 -2.7435 -2.6746 -2.6746 -2.6128 -2.6128 -2.5380 -2.5380 -2.4288 -2.4288 -2.3721 -2.3721 -2.2355 -2.2355 -2.1898 -2.1898 -2.1146 -2.1146 -2.0253 -2.0253 -1.9249 -1.9249 -1.8795 -1.8795 -1.7987 -1.7987 -1.6759 -1.6759 -1.5025 -1.5025 -1.4166 -1.4166 -1.3545 -1.3545 -1.2572 -1.2572 -1.0469 -1.0469 -0.9603 -0.9603 -0.7332 -0.7332 -0.6455 -0.6455 -0.3520 -0.3520 -0.2563 -0.2563 -0.0238 -0.0238 0.0615 0.0615 0.1617 0.1617 0.2097 0.2097 0.2965 0.2965 0.3865 0.3865 0.4775 0.4775 0.5815 0.5815 0.6745 0.6745 0.7779 0.7779 0.8465 0.8465 0.9367 0.9367 1.0012 1.0012 1.1459 1.1459 1.2262 1.2262 1.2935 1.2935 1.5545 1.5545 1.6755 1.6755 1.6972 1.6972 1.8053 1.8053 1.8799 1.8799 1.9087 1.9087 1.9422 1.9422 1.9890 1.9890 2.0434 2.0434 2.1555 2.1555 2.5378 2.5378 2.5978 2.5978 4.0205 4.0205 4.1155 4.1155 5.1010 5.1010 5.1510 5.1510 5.2802 5.2802 5.3658 5.3658 5.5150 5.5150 5.5639 5.5639 5.6513 5.6513 5.7109 5.7109 6.4276 6.4276 6.4819 6.4819 7.2465 7.2465 7.4181 7.4181 7.4497 7.4497 7.5618 7.5618 8.0169 8.0169 8.1282 8.1282 8.3790 8.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9628 0.9628 0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0442-0.2050 ( 21834 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 -77.8598 -77.8598 -77.8598 -77.8598 -48.6483 -48.6483 -48.6481 -48.6481 -47.8099 -47.8099 -47.8099 -47.8099 -37.9874 -37.9874 -37.9867 -37.9867 -37.7972 -37.7972 -37.7969 -37.7969 -37.2384 -37.2384 -37.2384 -37.2384 -36.6070 -36.6070 -36.6069 -36.6069 -15.5069 -15.5069 -15.4694 -15.4694 -15.2707 -15.2707 -15.2128 -15.2128 -14.9479 -14.9479 -14.9060 -14.9060 -14.6645 -14.6645 -14.6154 -14.6154 -12.1190 -12.1190 -12.1095 -12.1095 -11.3812 -11.3812 -11.2968 -11.2968 -10.8078 -10.8078 -10.7787 -10.7787 -10.7346 -10.7346 -10.6835 -10.6835 -10.6439 -10.6439 -10.6029 -10.6029 -3.3716 -3.3716 -3.2416 -3.2416 -2.7313 -2.7313 -2.6662 -2.6662 -2.6315 -2.6315 -2.5421 -2.5421 -2.4152 -2.4152 -2.3398 -2.3398 -2.2269 -2.2269 -2.1915 -2.1915 -2.1431 -2.1431 -2.0415 -2.0415 -1.9268 -1.9268 -1.8749 -1.8749 -1.8105 -1.8105 -1.6856 -1.6856 -1.4730 -1.4730 -1.4202 -1.4202 -1.3619 -1.3619 -1.2777 -1.2777 -1.0246 -1.0246 -0.9805 -0.9805 -0.7342 -0.7342 -0.6513 -0.6513 -0.3234 -0.3234 -0.1750 -0.1750 -0.0442 -0.0442 0.0771 0.0771 0.1659 0.1659 0.1958 0.1958 0.2908 0.2908 0.3438 0.3438 0.4265 0.4265 0.5634 0.5634 0.7516 0.7516 0.7881 0.7881 0.8151 0.8151 0.9114 0.9114 1.0120 1.0120 1.1347 1.1347 1.1970 1.1970 1.3729 1.3729 1.5487 1.5487 1.6412 1.6412 1.7002 1.7002 1.7802 1.7802 1.8543 1.8543 1.9007 1.9007 1.9724 1.9724 2.0349 2.0349 2.0544 2.0544 2.1227 2.1227 2.5446 2.5446 2.5989 2.5989 4.0401 4.0401 4.0996 4.0996 5.0983 5.0983 5.1524 5.1524 5.2797 5.2797 5.3789 5.3789 5.4952 5.4952 5.5755 5.5755 5.6454 5.6454 5.7140 5.7140 6.4350 6.4350 6.4724 6.4724 7.2905 7.2905 7.3777 7.3777 7.4855 7.4855 7.5149 7.5149 8.0190 8.0190 8.1365 8.1365 8.3251 8.3251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8602 0.8602 0.0717 0.0717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1686-0.1063 ( 21797 PWs) bands (ev): -78.6340 -78.6340 -78.6339 -78.6339 -77.8598 -77.8598 -77.8597 -77.8597 -48.6482 -48.6482 -48.6481 -48.6481 -47.8099 -47.8099 -47.8098 -47.8098 -37.9874 -37.9874 -37.9867 -37.9867 -37.7972 -37.7972 -37.7969 -37.7969 -37.2384 -37.2384 -37.2384 -37.2384 -36.6069 -36.6069 -36.6069 -36.6069 -15.5140 -15.5140 -15.4613 -15.4613 -15.2802 -15.2802 -15.2025 -15.2025 -14.9517 -14.9517 -14.9031 -14.9031 -14.6653 -14.6653 -14.6150 -14.6150 -12.1154 -12.1154 -12.1137 -12.1137 -11.3776 -11.3776 -11.3014 -11.3014 -10.8211 -10.8211 -10.7823 -10.7823 -10.7228 -10.7228 -10.6838 -10.6838 -10.6375 -10.6375 -10.6029 -10.6029 -3.3816 -3.3816 -3.2306 -3.2306 -2.7503 -2.7503 -2.6789 -2.6789 -2.6103 -2.6103 -2.5450 -2.5450 -2.4146 -2.4146 -2.3855 -2.3855 -2.2324 -2.2324 -2.1691 -2.1691 -2.0745 -2.0745 -1.9974 -1.9974 -1.8765 -1.8765 -1.8312 -1.8312 -1.7791 -1.7791 -1.6828 -1.6828 -1.5559 -1.5559 -1.4430 -1.4430 -1.3402 -1.3402 -1.3005 -1.3005 -1.1466 -1.1466 -0.9981 -0.9981 -0.7315 -0.7315 -0.6773 -0.6773 -0.2973 -0.2973 -0.2294 -0.2294 -0.0648 -0.0648 0.0326 0.0326 0.1696 0.1696 0.2590 0.2590 0.3225 0.3225 0.3996 0.3996 0.4512 0.4512 0.5347 0.5347 0.6778 0.6778 0.7962 0.7962 0.8221 0.8221 0.9514 0.9514 1.0114 1.0114 1.1396 1.1396 1.2339 1.2339 1.3324 1.3324 1.5401 1.5401 1.7038 1.7038 1.7385 1.7385 1.7596 1.7596 1.8255 1.8255 1.8711 1.8711 1.9410 1.9410 2.0359 2.0359 2.0824 2.0824 2.1275 2.1275 2.5145 2.5145 2.6457 2.6457 4.0361 4.0361 4.1233 4.1233 5.0804 5.0804 5.1424 5.1424 5.3026 5.3026 5.3754 5.3754 5.5156 5.5156 5.5635 5.5635 5.6689 5.6689 5.7085 5.7085 6.4479 6.4479 6.4749 6.4749 7.3104 7.3104 7.3478 7.3478 7.4083 7.4083 7.5624 7.5624 7.9910 7.9910 8.1230 8.1230 8.4090 8.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8915 0.8915 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1686 0.0749 ( 21828 PWs) bands (ev): -78.6340 -78.6340 -78.6339 -78.6339 -77.8598 -77.8598 -77.8598 -77.8598 -48.6482 -48.6482 -48.6482 -48.6482 -47.8099 -47.8099 -47.8099 -47.8099 -37.9874 -37.9874 -37.9867 -37.9867 -37.7972 -37.7972 -37.7970 -37.7970 -37.2384 -37.2384 -37.2384 -37.2384 -36.6070 -36.6070 -36.6070 -36.6070 -15.5114 -15.5114 -15.4667 -15.4667 -15.2676 -15.2676 -15.2139 -15.2139 -14.9477 -14.9477 -14.9060 -14.9060 -14.6645 -14.6645 -14.6155 -14.6155 -12.1197 -12.1197 -12.1093 -12.1093 -11.3786 -11.3786 -11.2975 -11.2975 -10.8367 -10.8367 -10.7675 -10.7675 -10.7292 -10.7292 -10.6969 -10.6969 -10.6251 -10.6251 -10.5978 -10.5978 -3.3726 -3.3726 -3.2395 -3.2395 -2.7526 -2.7526 -2.6923 -2.6923 -2.6213 -2.6213 -2.5365 -2.5365 -2.4230 -2.4230 -2.3568 -2.3568 -2.2357 -2.2357 -2.1567 -2.1567 -2.0936 -2.0936 -2.0074 -2.0074 -1.8929 -1.8929 -1.8133 -1.8133 -1.7506 -1.7506 -1.6681 -1.6681 -1.5631 -1.5631 -1.4476 -1.4476 -1.3689 -1.3689 -1.2539 -1.2539 -1.2035 -1.2035 -0.9977 -0.9977 -0.7295 -0.7295 -0.6272 -0.6272 -0.3154 -0.3154 -0.2231 -0.2231 -0.0823 -0.0823 0.0289 0.0289 0.1679 0.1679 0.2414 0.2414 0.3469 0.3469 0.3908 0.3908 0.4382 0.4382 0.5794 0.5794 0.6772 0.6772 0.7717 0.7717 0.8504 0.8504 0.9742 0.9742 1.0138 1.0138 1.1566 1.1566 1.1788 1.1788 1.3235 1.3235 1.4791 1.4791 1.6312 1.6312 1.7431 1.7431 1.7932 1.7932 1.8155 1.8155 1.8970 1.8970 1.9847 1.9847 2.0147 2.0147 2.0685 2.0685 2.2048 2.2048 2.5490 2.5490 2.6202 2.6202 3.9788 3.9788 4.1515 4.1515 5.0957 5.0957 5.1469 5.1469 5.2931 5.2931 5.3871 5.3871 5.5131 5.5131 5.5510 5.5510 5.6616 5.6616 5.7071 5.7071 6.4495 6.4495 6.4758 6.4758 7.2562 7.2562 7.3667 7.3667 7.5018 7.5018 7.5677 7.5677 7.9806 7.9806 8.0834 8.0834 8.4714 8.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1686-0.2875 ( 21824 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 -77.8598 -77.8598 -77.8598 -77.8598 -48.6482 -48.6482 -48.6481 -48.6481 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0.3754 0.4521 0.4521 0.5574 0.5574 0.6914 0.6914 0.7819 0.7819 0.8361 0.8361 0.9064 0.9064 1.0215 1.0215 1.1417 1.1417 1.1708 1.1708 1.4208 1.4208 1.5607 1.5607 1.6548 1.6548 1.7126 1.7126 1.7671 1.7671 1.8488 1.8488 1.8913 1.8913 1.9242 1.9242 2.0416 2.0416 2.0771 2.0771 2.1090 2.1090 2.5542 2.5542 2.6185 2.6185 4.0056 4.0056 4.1428 4.1428 5.1071 5.1071 5.1400 5.1400 5.3144 5.3144 5.3767 5.3767 5.5060 5.5060 5.5524 5.5524 5.6683 5.6683 5.7012 5.7012 6.4524 6.4524 6.4774 6.4774 7.2533 7.2533 7.3523 7.3523 7.4816 7.4816 7.5712 7.5712 7.9771 7.9771 8.1064 8.1064 8.4260 8.4260 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 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0.0000 0.0000 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 = 0.2500-0.2570 0.0587 ( 21821 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 -77.8598 -77.8598 -77.8597 -77.8597 -48.6482 -48.6482 -48.6481 -48.6481 -47.8099 -47.8099 -47.8098 -47.8098 -37.9874 -37.9874 -37.9867 -37.9867 -37.7972 -37.7972 -37.7969 -37.7969 -37.2384 -37.2384 -37.2384 -37.2384 -36.6070 -36.6070 -36.6069 -36.6069 -15.5048 -15.5048 -15.4673 -15.4673 -15.2737 -15.2737 -15.2145 -15.2145 -14.9475 -14.9475 -14.9066 -14.9066 -14.6645 -14.6645 -14.6152 -14.6152 -12.1147 -12.1147 -12.1137 -12.1137 -11.3683 -11.3683 -11.3097 -11.3097 -10.8243 -10.8243 -10.7765 -10.7765 -10.7210 -10.7210 -10.6897 -10.6897 -10.6301 -10.6301 -10.6090 -10.6090 -3.3541 -3.3541 -3.2260 -3.2260 -2.7121 -2.7121 -2.6458 -2.6458 -2.6174 -2.6174 -2.5778 -2.5778 -2.4147 -2.4147 -2.3616 -2.3616 -2.2693 -2.2693 -2.1884 -2.1884 -2.1166 -2.1166 -2.0595 -2.0595 -1.9238 -1.9238 -1.8811 -1.8811 -1.8017 -1.8017 -1.6809 -1.6809 -1.5066 -1.5066 -1.4591 -1.4591 -1.3709 -1.3709 -1.2608 -1.2608 -0.9931 -0.9931 -0.9218 -0.9218 -0.7435 -0.7435 -0.6529 -0.6529 -0.4177 -0.4177 -0.1715 -0.1715 -0.0442 -0.0442 0.0309 0.0309 0.1500 0.1500 0.1982 0.1982 0.2967 0.2967 0.3901 0.3901 0.4687 0.4687 0.5388 0.5388 0.6941 0.6941 0.7582 0.7582 0.8505 0.8505 0.9113 0.9113 1.0669 1.0669 1.1636 1.1636 1.1935 1.1935 1.3539 1.3539 1.6235 1.6235 1.6433 1.6433 1.7103 1.7103 1.8041 1.8041 1.8597 1.8597 1.8953 1.8953 1.9521 1.9521 2.0217 2.0217 2.0838 2.0838 2.1301 2.1301 2.5090 2.5090 2.6143 2.6143 4.0064 4.0064 4.1206 4.1206 5.1196 5.1196 5.1681 5.1681 5.3010 5.3010 5.3497 5.3497 5.5005 5.5005 5.5573 5.5573 5.6248 5.6248 5.6690 5.6690 6.4210 6.4210 6.4670 6.4670 7.2106 7.2106 7.3682 7.3682 7.4685 7.4685 7.6426 7.6426 7.9982 7.9982 8.1101 8.1101 8.4521 8.4521 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2570 0.2399 ( 21837 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 -77.8598 -77.8598 -77.8598 -77.8598 -48.6482 -48.6482 -48.6482 -48.6482 -47.8099 -47.8099 -47.8099 -47.8099 -37.9874 -37.9874 -37.9867 -37.9867 -37.7972 -37.7972 -37.7970 -37.7970 -37.2385 -37.2385 -37.2384 -37.2384 -36.6070 -36.6070 -36.6069 -36.6069 -15.4960 -15.4960 -15.4796 -15.4796 -15.2546 -15.2546 -15.2308 -15.2308 -14.9464 -14.9464 -14.9073 -14.9073 -14.6643 -14.6643 -14.6153 -14.6153 -12.1194 -12.1194 -12.1089 -12.1089 -11.3541 -11.3541 -11.3248 -11.3248 -10.8237 -10.8237 -10.7823 -10.7823 -10.7183 -10.7183 -10.6864 -10.6864 -10.6306 -10.6306 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7.2972 7.2972 7.3482 7.3482 7.4301 7.4301 7.6464 7.6464 8.0128 8.0128 8.0940 8.0940 8.3748 8.3748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9768 0.9768 0.0509 0.0509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2570-0.1225 ( 21815 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 -77.8598 -77.8598 -77.8597 -77.8597 -48.6482 -48.6482 -48.6481 -48.6481 -47.8099 -47.8099 -47.8098 -47.8098 -37.9874 -37.9874 -37.9867 -37.9867 -37.7972 -37.7972 -37.7969 -37.7969 -37.2384 -37.2384 -37.2384 -37.2384 -36.6070 -36.6070 -36.6069 -36.6069 -15.5083 -15.5083 -15.4608 -15.4608 -15.2863 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1.9054 1.9761 1.9761 2.0353 2.0353 2.0976 2.0976 2.1921 2.1921 2.5545 2.5545 2.5857 2.5857 3.9654 3.9654 4.1358 4.1358 5.1246 5.1246 5.1973 5.1973 5.3006 5.3006 5.3388 5.3388 5.4745 5.4745 5.5593 5.5593 5.6279 5.6279 5.6668 5.6668 6.4305 6.4305 6.4588 6.4588 7.2013 7.2013 7.3901 7.3901 7.5343 7.5343 7.6381 7.6381 7.9758 7.9758 8.0807 8.0807 8.3613 8.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0884 0.0477 ( 21842 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 -77.8598 -77.8598 -77.8598 -77.8598 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0.2048 0.2048 0.3218 0.3218 0.3891 0.3891 0.5546 0.5546 0.6063 0.6063 0.6838 0.6838 0.8377 0.8377 0.8534 0.8534 0.9472 0.9472 1.0104 1.0104 1.0864 1.0864 1.1561 1.1561 1.1755 1.1755 1.4671 1.4671 1.7091 1.7091 1.7974 1.7974 1.8523 1.8523 1.8548 1.8548 1.8731 1.8731 1.9833 1.9833 2.0652 2.0652 2.1526 2.1526 2.2450 2.2450 2.5191 2.5191 2.6059 2.6059 3.9795 3.9795 4.1461 4.1461 5.1145 5.1145 5.1889 5.1889 5.3023 5.3023 5.3294 5.3294 5.5013 5.5013 5.5522 5.5522 5.6478 5.6478 5.6725 5.6725 6.3977 6.3977 6.4353 6.4353 7.2216 7.2216 7.3491 7.3491 7.5846 7.5846 7.5918 7.5918 8.0498 8.0498 8.1469 8.1469 8.3255 8.3255 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 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5.7039 6.4255 6.4255 6.4481 6.4481 7.2513 7.2513 7.3036 7.3036 7.4280 7.4280 7.6289 7.6289 8.0024 8.0024 8.1241 8.1241 8.4020 8.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9821 0.9821 0.0366 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3012 0.1464 ( 21832 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 -77.8598 -77.8598 -77.8598 -77.8598 -48.6483 -48.6483 -48.6481 -48.6481 -47.8099 -47.8099 -47.8099 -47.8099 -37.9874 -37.9874 -37.9867 -37.9867 -37.7972 -37.7972 -37.7969 -37.7969 -37.2385 -37.2385 -37.2384 -37.2384 -36.6070 -36.6070 -36.6070 -36.6070 -15.4957 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1.8323 1.8323 1.8961 1.8961 1.9279 1.9279 2.0093 2.0093 2.0822 2.0822 2.1292 2.1292 2.2268 2.2268 2.5445 2.5445 2.5811 2.5811 3.9428 3.9428 4.1436 4.1436 5.1155 5.1155 5.1891 5.1891 5.3019 5.3019 5.3722 5.3722 5.4962 5.4962 5.5833 5.5833 5.6274 5.6274 5.7108 5.7108 6.4232 6.4232 6.4458 6.4458 7.1691 7.1691 7.3647 7.3647 7.5382 7.5382 7.5981 7.5981 7.9812 7.9812 8.0616 8.0616 8.4144 8.4144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3012-0.2160 ( 21835 PWs) bands (ev): -78.6340 -78.6340 -78.6340 -78.6340 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-0.0677 -0.0158 -0.0158 0.1403 0.1403 0.1978 0.1978 0.3395 0.3395 0.4381 0.4381 0.4949 0.4949 0.5858 0.5858 0.6269 0.6269 0.8304 0.8304 0.8639 0.8639 0.9849 0.9849 1.0417 1.0417 1.1105 1.1105 1.1269 1.1269 1.2090 1.2090 1.5498 1.5498 1.7256 1.7256 1.7770 1.7770 1.8397 1.8397 1.9149 1.9149 1.9406 1.9406 1.9829 1.9829 2.0808 2.0808 2.1237 2.1237 2.1471 2.1471 2.5067 2.5067 2.6121 2.6121 3.9956 3.9956 4.1136 4.1136 5.1218 5.1218 5.1506 5.1506 5.3039 5.3039 5.3823 5.3823 5.5098 5.5098 5.5690 5.5690 5.6535 5.6535 5.7077 5.7077 6.4217 6.4217 6.4476 6.4476 7.2410 7.2410 7.3791 7.3791 7.4480 7.4480 7.5422 7.5422 8.0107 8.0107 8.0873 8.0873 8.4704 8.4704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0269 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0648 ev ! total energy = -1319.66076133 Ry Harris-Foulkes estimate = -1319.66076134 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -770.24847742 Ry hartree contribution = 434.73097205 Ry xc contribution = -325.52547191 Ry ewald contribution = -658.61729560 Ry smearing contrib. (-TS) = -0.00048845 Ry convergence has been achieved in 19 iterations Writing output data file Re2Cl5O4.save init_run : 20.94s CPU 15.07s WALL ( 1 calls) electrons : 1084.21s CPU 808.24s WALL ( 1 calls) Called by init_run: wfcinit : 17.78s CPU 12.70s WALL ( 1 calls) potinit : 0.48s CPU 0.46s WALL ( 1 calls) Called by electrons: c_bands : 805.47s CPU 660.33s WALL ( 19 calls) sum_band : 256.74s CPU 134.25s WALL ( 19 calls) v_of_rho : 0.69s CPU 0.35s WALL ( 20 calls) v_h : 0.04s CPU 0.03s WALL ( 20 calls) v_xc : 0.65s CPU 0.32s WALL ( 20 calls) newd : 20.62s CPU 12.64s WALL ( 20 calls) mix_rho : 0.67s CPU 0.35s WALL ( 19 calls) Called by c_bands: init_us_2 : 5.14s CPU 2.68s WALL ( 741 calls) cegterg : 736.90s CPU 624.78s WALL ( 361 calls) Called by sum_band: sum_band:bec : 23.24s CPU 11.77s WALL ( 361 calls) addusdens : 12.48s CPU 8.40s WALL ( 19 calls) Called by *egterg: h_psi : 463.92s CPU 354.77s WALL ( 1423 calls) s_psi : 60.01s CPU 59.84s WALL ( 1423 calls) g_psi : 1.02s CPU 1.13s WALL ( 1043 calls) cdiaghg : 104.88s CPU 106.28s WALL ( 1404 calls) cegterg:over : 38.82s CPU 38.78s WALL ( 1043 calls) cegterg:upda : 32.02s CPU 32.22s WALL ( 1043 calls) cegterg:last : 13.99s CPU 14.05s WALL ( 361 calls) cdiaghg:chol : 6.86s CPU 7.07s WALL ( 1404 calls) cdiaghg:inve : 5.39s CPU 5.47s WALL ( 1404 calls) cdiaghg:para : 10.11s CPU 10.13s WALL ( 2808 calls) Called by h_psi: h_psi:vloc : 355.90s CPU 247.65s WALL ( 1423 calls) h_psi:vnl : 103.91s CPU 104.05s WALL ( 1423 calls) add_vuspsi : 52.66s CPU 52.72s WALL ( 1423 calls) General routines calbec : 110.42s CPU 81.52s WALL ( 1784 calls) fft : 2.39s CPU 1.25s WALL ( 604 calls) ffts : 0.36s CPU 0.18s WALL ( 156 calls) fftw : 475.76s CPU 302.67s WALL ( 914804 calls) interpolate : 0.76s CPU 0.40s WALL ( 156 calls) Parallel routines fft_scatter : 152.84s CPU 112.74s WALL ( 915564 calls) PWSCF : 18m39.46s CPU 14m17.20s WALL This run was terminated on: 19:36:28 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=