Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 171 99 27 7755 3423 493 Max 172 100 28 7760 3444 498 Sum 6181 3577 981 279279 123547 17775 bravais-lattice index = 14 lattice parameter (alat) = 15.4901 a.u. unit-cell volume = 2837.0862 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 196.00 number of Kohn-Sham states= 236 kinetic-energy cutoff = 47.0000 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)= 15.490084 celldm(2)= 1.000000 celldm(3)= 0.763328 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.763328 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.310053 ) 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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) Pb 14.00 207.20000 Pb( 1.00) Ag 11.00 107.86820 Ag( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 9 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 0.3275132), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6550264), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3275132), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6550264), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3275132), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6550264), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 279279 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 123547 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.15 Mb ( 874, 236) NL pseudopotentials 3.47 Mb ( 437, 520) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.06 Mb ( 7760) G-vector shells 0.03 Mb ( 3581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.59 Mb ( 874, 944) Each subspace H/S matrix 0.85 Mb ( 236, 236) Each matrix 3.75 Mb ( 520, 2, 236) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 195.99094, renormalised to 196.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 114.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 26.7 secs total energy = -1573.71413018 Ry Harris-Foulkes estimate = -1578.58256760 Ry estimated scf accuracy < 6.11849456 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 4.4 total cpu time spent up to now is 52.2 secs total energy = -1569.84135143 Ry Harris-Foulkes estimate = -1583.10368385 Ry estimated scf accuracy < 42.50673648 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 3.8 total cpu time spent up to now is 77.5 secs total energy = -1577.25718671 Ry Harris-Foulkes estimate = -1577.56601324 Ry estimated scf accuracy < 1.11269410 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 91.4 secs total energy = -1577.30574821 Ry Harris-Foulkes estimate = -1577.35493685 Ry estimated scf accuracy < 0.23970527 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.9 total cpu time spent up to now is 105.2 secs total energy = -1577.28764431 Ry Harris-Foulkes estimate = -1577.32041224 Ry estimated scf accuracy < 0.07346496 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 4.3 total cpu time spent up to now is 129.6 secs total energy = -1577.31226314 Ry Harris-Foulkes estimate = -1577.31850257 Ry estimated scf accuracy < 0.02252103 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 1.7 total cpu time spent up to now is 143.1 secs total energy = -1577.31242504 Ry Harris-Foulkes estimate = -1577.31394341 Ry estimated scf accuracy < 0.00393137 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-06, avg # of iterations = 3.4 total cpu time spent up to now is 162.0 secs total energy = -1577.31334293 Ry Harris-Foulkes estimate = -1577.31337401 Ry estimated scf accuracy < 0.00009803 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 3.0 total cpu time spent up to now is 182.5 secs total energy = -1577.31335534 Ry Harris-Foulkes estimate = -1577.31337177 Ry estimated scf accuracy < 0.00005126 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-08, avg # of iterations = 2.6 total cpu time spent up to now is 197.6 secs total energy = -1577.31336036 Ry Harris-Foulkes estimate = -1577.31336156 Ry estimated scf accuracy < 0.00000429 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 3.9 total cpu time spent up to now is 218.2 secs total energy = -1577.31336162 Ry Harris-Foulkes estimate = -1577.31336174 Ry estimated scf accuracy < 0.00000048 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 1.9 total cpu time spent up to now is 231.9 secs total energy = -1577.31336161 Ry Harris-Foulkes estimate = -1577.31336166 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 250.7 secs total energy = -1577.31336165 Ry Harris-Foulkes estimate = -1577.31336166 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-12, avg # of iterations = 1.0 total cpu time spent up to now is 263.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15381 PWs) bands (ev): -10.7852 -10.7852 -10.7262 -10.7262 -10.7222 -10.7222 -10.6625 -10.6625 -10.6618 -10.6618 -10.6612 -10.6612 -10.6503 -10.6503 -10.6479 -10.6479 -9.6529 -9.6529 -9.6499 -9.6499 -9.6420 -9.6420 -9.6364 -9.6364 -9.6195 -9.6195 -9.6174 -9.6174 -9.6002 -9.6002 -9.5986 -9.5986 -9.5814 -9.5814 -9.2308 -9.2308 -9.2298 -9.2298 -8.9700 -8.9700 -8.9687 -8.9687 -8.9626 -8.9626 -8.9372 -8.9372 -8.9286 -8.9286 -7.2094 -7.2094 -7.1811 -7.1811 -7.1596 -7.1596 -7.1560 -7.1560 -7.1313 -7.1313 -7.1284 -7.1284 -7.1232 -7.1232 -7.1214 -7.1214 -7.0578 -7.0578 -7.0564 -7.0564 -7.0538 -7.0538 -7.0408 -7.0408 -7.0325 -7.0325 -7.0285 -7.0285 -7.0091 -7.0091 -7.0025 -7.0025 -6.9794 -6.9794 -6.9254 -6.9254 -6.8522 -6.8522 -6.8003 -6.8003 -6.7704 -6.7704 -6.4794 -6.4794 -6.4342 -6.4342 -6.4127 -6.4127 -6.4056 -6.4056 -6.3575 -6.3575 -0.6376 -0.6376 0.0374 0.0374 0.0382 0.0382 0.2679 0.2679 0.2723 0.2723 0.5648 0.5648 0.5876 0.5876 1.4914 1.4914 2.9325 2.9325 3.3980 3.3980 3.4679 3.4679 3.6051 3.6051 3.6756 3.6756 3.6917 3.6917 3.7957 3.7957 3.8152 3.8152 3.9999 3.9999 3.9999 3.9999 4.0571 4.0571 4.1666 4.1666 4.2110 4.2110 4.2783 4.2783 4.2863 4.2863 4.7298 4.7298 4.8976 4.8976 4.8993 4.8993 4.9562 4.9562 4.9911 4.9911 5.0107 5.0107 5.1295 5.1295 5.2761 5.2761 5.3016 5.3016 5.3581 5.3581 5.7092 5.7092 5.7951 5.7951 5.9559 5.9559 5.9605 5.9605 5.9930 5.9930 6.2197 6.2197 6.2684 6.2684 6.3281 6.3281 6.5084 6.5084 6.5629 6.5629 6.7211 6.7211 6.8529 6.8529 6.9419 6.9419 6.9530 6.9530 7.3036 7.3036 9.7183 9.7183 9.7649 9.7649 10.2456 10.2456 10.2564 10.2564 10.8505 10.8505 10.9500 10.9500 11.2074 11.2074 11.4851 11.4851 11.5324 11.5324 11.8216 11.8216 11.9130 11.9130 12.0088 12.0088 12.4418 12.4418 12.4608 12.4608 12.6225 12.6225 12.7512 12.7512 13.2877 13.2877 13.5048 13.5048 13.6952 13.6952 14.1610 14.1611 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3275 ( 15410 PWs) bands (ev): -10.7856 -10.7856 -10.7261 -10.7261 -10.7212 -10.7212 -10.6622 -10.6622 -10.6607 -10.6607 -10.6581 -10.6581 -10.6500 -10.6500 -10.6482 -10.6482 -9.6508 -9.6508 -9.6493 -9.6493 -9.6436 -9.6436 -9.6369 -9.6369 -9.6209 -9.6209 -9.6151 -9.6151 -9.6023 -9.6023 -9.5970 -9.5970 -9.5834 -9.5834 -9.2287 -9.2287 -9.2250 -9.2250 -8.9734 -8.9734 -8.9699 -8.9699 -8.9573 -8.9573 -8.9413 -8.9413 -8.9277 -8.9277 -7.2023 -7.2023 -7.1894 -7.1894 -7.1610 -7.1610 -7.1482 -7.1482 -7.1357 -7.1357 -7.1347 -7.1347 -7.1302 -7.1302 -7.1154 -7.1154 -7.0697 -7.0697 -7.0671 -7.0671 -7.0506 -7.0506 -7.0324 -7.0324 -7.0269 -7.0269 -7.0207 -7.0207 -7.0100 -7.0100 -7.0057 -7.0057 -6.9837 -6.9837 -6.9008 -6.9008 -6.8408 -6.8408 -6.7943 -6.7943 -6.7719 -6.7719 -6.4825 -6.4825 -6.4311 -6.4311 -6.4139 -6.4139 -6.4058 -6.4058 -6.3822 -6.3822 -0.6435 -0.6435 -0.1764 -0.1764 0.0153 0.0153 0.0395 0.0395 0.0433 0.0433 0.7183 0.7183 0.7398 0.7398 1.8773 1.8773 2.8743 2.8743 3.3387 3.3387 3.5043 3.5043 3.5496 3.5496 3.5809 3.5809 3.7237 3.7237 3.7461 3.7461 3.8434 3.8434 3.9500 3.9500 3.9794 3.9794 4.0746 4.0746 4.2058 4.2058 4.2141 4.2141 4.6126 4.6126 4.6584 4.6584 4.7155 4.7155 4.8274 4.8274 4.8420 4.8420 4.8877 4.8877 4.9594 4.9594 5.1353 5.1353 5.1628 5.1628 5.2773 5.2773 5.3280 5.3280 5.4307 5.4307 5.7460 5.7460 5.7722 5.7722 5.9225 5.9225 6.1170 6.1170 6.1551 6.1551 6.2048 6.2048 6.3476 6.3476 6.3748 6.3748 6.4142 6.4142 6.4845 6.4845 6.6452 6.6452 6.7550 6.7550 6.8943 6.8943 6.8959 6.8959 6.9423 6.9423 9.7682 9.7682 9.8300 9.8300 10.3292 10.3292 10.4668 10.4668 10.5144 10.5144 10.7503 10.7503 11.0311 11.0311 11.0763 11.0763 11.4407 11.4407 11.8638 11.8638 12.1615 12.1615 12.2280 12.2280 12.5341 12.5341 12.6890 12.6890 12.8766 12.8766 13.1156 13.1156 13.4354 13.4354 13.6764 13.6764 13.7367 13.7367 13.8325 13.8325 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6550 ( 15458 PWs) bands (ev): -10.7861 -10.7861 -10.7259 -10.7259 -10.7202 -10.7202 -10.6627 -10.6627 -10.6600 -10.6600 -10.6538 -10.6538 -10.6498 -10.6498 -10.6485 -10.6485 -9.6484 -9.6484 -9.6483 -9.6483 -9.6456 -9.6456 -9.6371 -9.6371 -9.6220 -9.6220 -9.6136 -9.6136 -9.6047 -9.6047 -9.5947 -9.5947 -9.5859 -9.5859 -9.2275 -9.2275 -9.2192 -9.2192 -8.9783 -8.9783 -8.9687 -8.9687 -8.9529 -8.9529 -8.9453 -8.9453 -8.9272 -8.9272 -7.2083 -7.2083 -7.1657 -7.1657 -7.1617 -7.1617 -7.1597 -7.1597 -7.1370 -7.1370 -7.1336 -7.1336 -7.1328 -7.1328 -7.1276 -7.1276 -7.0743 -7.0743 -7.0720 -7.0720 -7.0503 -7.0503 -7.0264 -7.0264 -7.0193 -7.0193 -7.0145 -7.0145 -7.0131 -7.0131 -7.0128 -7.0128 -6.9865 -6.9865 -6.8827 -6.8827 -6.8252 -6.8252 -6.7884 -6.7884 -6.7675 -6.7675 -6.4857 -6.4857 -6.4263 -6.4263 -6.4186 -6.4186 -6.4076 -6.4076 -6.4075 -6.4075 -0.6493 -0.6493 -0.3323 -0.3323 -0.1102 -0.1102 -0.1007 -0.1007 -0.0022 -0.0022 0.7858 0.7858 0.8061 0.8061 2.2038 2.2038 2.8861 2.8861 3.0294 3.0294 3.5182 3.5182 3.5593 3.5593 3.5939 3.5939 3.7587 3.7587 3.7633 3.7633 3.8215 3.8215 3.9695 3.9695 3.9731 3.9731 4.3630 4.3630 4.3932 4.3932 4.4736 4.4736 4.4951 4.4951 4.5662 4.5662 4.7138 4.7138 4.8349 4.8349 4.9027 4.9027 5.0845 5.0845 5.1468 5.1468 5.1841 5.1841 5.2081 5.2081 5.2340 5.2340 5.3146 5.3146 5.4970 5.4970 5.6525 5.6525 5.7089 5.7089 5.8234 5.8234 5.8263 5.8263 6.1776 6.1776 6.2097 6.2097 6.2156 6.2156 6.2955 6.2955 6.4148 6.4148 6.6163 6.6163 6.6736 6.6736 6.7123 6.7123 6.8207 6.8207 6.8732 6.8732 6.9632 6.9632 9.5946 9.5946 10.2377 10.2377 10.3092 10.3092 10.3158 10.3158 10.5365 10.5365 10.7353 10.7353 10.7921 10.7921 11.0718 11.0718 11.1841 11.1841 11.9372 11.9372 12.0390 12.0390 12.4864 12.4864 12.5618 12.5618 12.7008 12.7008 12.8497 12.8497 13.4891 13.4891 13.6066 13.6066 13.6877 13.6877 13.8836 13.8836 14.1366 14.1366 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 15446 PWs) bands (ev): -10.7747 -10.7747 -10.7469 -10.7469 -10.7151 -10.7151 -10.6903 -10.6903 -10.6575 -10.6575 -10.6537 -10.6537 -10.6420 -10.6420 -10.6344 -10.6344 -9.6518 -9.6518 -9.6497 -9.6497 -9.6435 -9.6435 -9.6398 -9.6398 -9.6223 -9.6223 -9.6190 -9.6190 -9.6052 -9.6052 -9.5981 -9.5981 -9.5065 -9.5065 -9.3443 -9.3443 -9.1824 -9.1824 -9.0700 -9.0700 -8.9563 -8.9563 -8.9494 -8.9494 -8.9060 -8.9060 -8.8894 -8.8894 -7.2067 -7.2067 -7.1798 -7.1798 -7.1693 -7.1693 -7.1572 -7.1572 -7.1454 -7.1454 -7.1372 -7.1372 -7.1160 -7.1160 -7.1041 -7.1041 -7.0650 -7.0650 -7.0643 -7.0643 -7.0433 -7.0433 -7.0395 -7.0395 -7.0304 -7.0304 -7.0237 -7.0237 -7.0049 -7.0049 -6.9992 -6.9992 -6.9831 -6.9831 -6.9619 -6.9619 -6.8324 -6.8324 -6.8083 -6.8083 -6.7359 -6.7359 -6.5985 -6.5985 -6.4269 -6.4269 -6.4179 -6.4179 -6.3352 -6.3352 -6.3030 -6.3030 -0.5884 -0.5884 -0.3179 -0.3179 0.0843 0.0843 0.1982 0.1982 0.3596 0.3596 0.5121 0.5121 0.9768 0.9768 1.3686 1.3686 3.1318 3.1318 3.4191 3.4191 3.4950 3.4950 3.5521 3.5521 3.6358 3.6358 3.7316 3.7316 3.8012 3.8012 3.8244 3.8244 3.8765 3.8765 3.9703 3.9703 4.1222 4.1222 4.1842 4.1842 4.2626 4.2626 4.3504 4.3504 4.3976 4.3976 4.6086 4.6086 4.6740 4.6740 4.7858 4.7858 4.8112 4.8112 4.9826 4.9826 5.1461 5.1461 5.1954 5.1954 5.2305 5.2305 5.2708 5.2708 5.4879 5.4879 5.5171 5.5171 5.8569 5.8569 5.9411 5.9411 6.0632 6.0632 6.1916 6.1916 6.1986 6.1986 6.2959 6.2959 6.3922 6.3922 6.4577 6.4577 6.4913 6.4913 6.6005 6.6005 6.8387 6.8387 6.8655 6.8655 7.0012 7.0012 7.1738 7.1738 9.9323 9.9323 10.1374 10.1374 10.2306 10.2306 10.3638 10.3638 10.5289 10.5289 10.8760 10.8760 11.0827 11.0827 11.3148 11.3148 11.6163 11.6163 11.8705 11.8705 11.9604 11.9604 12.0912 12.0912 12.3496 12.3496 12.6052 12.6052 12.7490 12.7490 12.9068 12.9068 13.1012 13.1012 13.4280 13.4280 13.6520 13.6520 13.7585 13.7585 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3275 ( 15439 PWs) bands (ev): -10.7749 -10.7749 -10.7468 -10.7468 -10.7143 -10.7143 -10.6886 -10.6886 -10.6573 -10.6573 -10.6536 -10.6536 -10.6416 -10.6416 -10.6331 -10.6331 -9.6505 -9.6505 -9.6491 -9.6491 -9.6432 -9.6432 -9.6398 -9.6398 -9.6225 -9.6225 -9.6192 -9.6192 -9.6050 -9.6050 -9.5989 -9.5989 -9.5065 -9.5065 -9.3426 -9.3426 -9.1798 -9.1798 -9.0683 -9.0683 -8.9584 -8.9584 -8.9507 -8.9507 -8.9063 -8.9063 -8.8878 -8.8878 -7.1958 -7.1958 -7.1865 -7.1865 -7.1658 -7.1658 -7.1562 -7.1562 -7.1435 -7.1435 -7.1367 -7.1367 -7.1174 -7.1174 -7.1107 -7.1107 -7.0705 -7.0705 -7.0604 -7.0604 -7.0434 -7.0434 -7.0337 -7.0337 -7.0266 -7.0266 -7.0166 -7.0166 -7.0067 -7.0067 -7.0002 -7.0002 -6.9846 -6.9846 -6.9433 -6.9433 -6.8555 -6.8555 -6.8165 -6.8165 -6.7255 -6.7255 -6.5942 -6.5942 -6.4345 -6.4345 -6.4220 -6.4220 -6.3402 -6.3402 -6.3020 -6.3020 -0.6527 -0.6527 -0.4298 -0.4298 -0.0436 -0.0436 0.0105 0.0105 0.2764 0.2764 0.6042 0.6042 1.1847 1.1847 1.6999 1.6999 2.9798 2.9798 3.2529 3.2529 3.3686 3.3686 3.4731 3.4731 3.5919 3.5919 3.6742 3.6742 3.8151 3.8151 3.8829 3.8829 3.9510 3.9510 4.0327 4.0327 4.1610 4.1610 4.2218 4.2218 4.3227 4.3227 4.4893 4.4893 4.5527 4.5527 4.6401 4.6401 4.7259 4.7259 4.8303 4.8303 4.9266 4.9266 4.9848 4.9848 5.1797 5.1797 5.2226 5.2226 5.2750 5.2750 5.3331 5.3331 5.4631 5.4631 5.5665 5.5665 5.9330 5.9330 5.9879 5.9879 6.1123 6.1123 6.1623 6.1623 6.2270 6.2270 6.3248 6.3248 6.3949 6.3949 6.4433 6.4433 6.5354 6.5354 6.6331 6.6331 6.7207 6.7207 6.8082 6.8082 6.8969 6.8969 6.9532 6.9532 9.7073 9.7073 9.9410 9.9410 10.1746 10.1746 10.3067 10.3067 10.5544 10.5544 10.8144 10.8144 11.0747 11.0747 11.1462 11.1462 11.7077 11.7077 11.9379 11.9379 12.1225 12.1225 12.2286 12.2286 12.4959 12.4959 12.6719 12.6719 12.8763 12.8763 13.0110 13.0110 13.2760 13.2760 13.4095 13.4095 13.5740 13.5740 13.8126 13.8126 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.6550 ( 15456 PWs) bands (ev): -10.7752 -10.7752 -10.7466 -10.7466 -10.7135 -10.7135 -10.6871 -10.6871 -10.6571 -10.6571 -10.6536 -10.6536 -10.6411 -10.6411 -10.6318 -10.6318 -9.6491 -9.6491 -9.6481 -9.6481 -9.6432 -9.6432 -9.6399 -9.6399 -9.6227 -9.6227 -9.6196 -9.6196 -9.6047 -9.6047 -9.5998 -9.5998 -9.5066 -9.5066 -9.3409 -9.3409 -9.1770 -9.1770 -9.0665 -9.0665 -8.9606 -8.9606 -8.9519 -8.9519 -8.9065 -8.9065 -8.8863 -8.8863 -7.1965 -7.1965 -7.1725 -7.1725 -7.1660 -7.1660 -7.1582 -7.1582 -7.1427 -7.1427 -7.1364 -7.1364 -7.1194 -7.1194 -7.1158 -7.1158 -7.0694 -7.0694 -7.0631 -7.0631 -7.0425 -7.0425 -7.0306 -7.0306 -7.0199 -7.0199 -7.0152 -7.0152 -7.0063 -7.0063 -7.0025 -7.0025 -6.9859 -6.9859 -6.9201 -6.9201 -6.8722 -6.8722 -6.8299 -6.8299 -6.7206 -6.7206 -6.5882 -6.5882 -6.4431 -6.4431 -6.4265 -6.4265 -6.3441 -6.3441 -6.3017 -6.3017 -0.7167 -0.7167 -0.5346 -0.5346 -0.1268 -0.1268 -0.1183 -0.1183 0.2278 0.2278 0.6504 0.6504 1.3403 1.3403 2.0014 2.0014 2.8790 2.8790 2.9687 2.9687 3.3577 3.3577 3.4287 3.4287 3.5429 3.5429 3.6148 3.6148 3.7869 3.7869 3.8624 3.8624 4.1152 4.1152 4.1340 4.1340 4.2725 4.2725 4.3672 4.3672 4.3869 4.3869 4.5035 4.5035 4.5897 4.5897 4.7064 4.7064 4.7874 4.7874 4.9837 4.9837 5.0187 5.0187 5.0751 5.0751 5.1594 5.1594 5.2315 5.2315 5.2854 5.2854 5.3361 5.3361 5.4506 5.4506 5.6156 5.6156 5.9290 5.9290 5.9570 5.9570 6.0676 6.0676 6.1477 6.1477 6.1841 6.1841 6.2616 6.2616 6.3357 6.3357 6.4791 6.4791 6.6040 6.6040 6.6381 6.6381 6.7040 6.7040 6.7952 6.7952 6.8172 6.8172 6.9163 6.9163 9.5158 9.5158 9.6797 9.6797 9.9475 9.9475 10.4469 10.4469 10.7791 10.7791 10.8829 10.8829 10.9731 10.9731 11.0828 11.0828 11.6103 11.6103 11.8774 11.8774 12.1203 12.1203 12.3226 12.3226 12.5047 12.5047 12.7509 12.7509 12.9098 12.9098 13.2269 13.2269 13.4194 13.4194 13.5914 13.5914 13.7950 13.7950 13.9199 13.9199 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 15432 PWs) bands (ev): -10.7646 -10.7646 -10.7419 -10.7419 -10.7323 -10.7323 -10.7112 -10.7112 -10.6473 -10.6473 -10.6424 -10.6424 -10.6383 -10.6383 -10.6338 -10.6338 -9.6525 -9.6525 -9.6475 -9.6475 -9.6463 -9.6463 -9.6414 -9.6414 -9.6237 -9.6237 -9.6219 -9.6219 -9.6041 -9.6041 -9.5969 -9.5969 -9.4437 -9.4437 -9.2954 -9.2954 -9.2851 -9.2851 -9.1623 -9.1623 -8.9198 -8.9198 -8.9104 -8.9104 -8.9045 -8.9045 -8.8858 -8.8858 -7.2045 -7.2045 -7.1856 -7.1856 -7.1651 -7.1651 -7.1618 -7.1618 -7.1492 -7.1492 -7.1423 -7.1423 -7.1113 -7.1113 -7.0996 -7.0996 -7.0667 -7.0667 -7.0572 -7.0572 -7.0407 -7.0407 -7.0341 -7.0341 -7.0318 -7.0318 -7.0228 -7.0228 -7.0070 -7.0070 -7.0018 -7.0018 -6.9791 -6.9791 -6.9649 -6.9649 -6.8587 -6.8587 -6.8226 -6.8226 -6.7210 -6.7210 -6.6672 -6.6672 -6.3777 -6.3777 -6.3632 -6.3632 -6.3346 -6.3346 -6.2978 -6.2978 -0.5258 -0.5258 -0.2776 -0.2776 -0.2496 -0.2496 -0.0773 -0.0773 0.6249 0.6249 0.7410 0.7410 1.0770 1.0770 1.3130 1.3130 3.2502 3.2502 3.3629 3.3629 3.4540 3.4540 3.5528 3.5528 3.6832 3.6832 3.7260 3.7260 3.7901 3.7901 3.8357 3.8357 3.9630 3.9630 4.0363 4.0363 4.1398 4.1398 4.2128 4.2128 4.2526 4.2526 4.2863 4.2863 4.3356 4.3356 4.5018 4.5018 4.6431 4.6431 4.7230 4.7230 4.9074 4.9074 5.0418 5.0418 5.0650 5.0650 5.1512 5.1512 5.2410 5.2410 5.3172 5.3172 5.3575 5.3575 5.5005 5.5005 5.7508 5.7508 5.9247 5.9247 6.1067 6.1067 6.1326 6.1326 6.2874 6.2874 6.3413 6.3413 6.4432 6.4432 6.4656 6.4656 6.5300 6.5300 6.5759 6.5759 6.8110 6.8110 6.9275 6.9275 6.9828 6.9828 7.0583 7.0583 10.0320 10.0320 10.2044 10.2044 10.3015 10.3015 10.4793 10.4793 10.7001 10.7001 10.8939 10.8939 10.9728 10.9728 11.3136 11.3136 11.7043 11.7043 11.8192 11.8192 11.9790 11.9790 12.1248 12.1248 12.1828 12.1828 12.3071 12.3071 12.6046 12.6046 12.8461 12.8461 13.0160 13.0160 13.2066 13.2066 13.4567 13.4567 13.6160 13.6160 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3275 ( 15447 PWs) bands (ev): -10.7648 -10.7648 -10.7419 -10.7419 -10.7317 -10.7317 -10.7103 -10.7103 -10.6470 -10.6470 -10.6420 -10.6420 -10.6380 -10.6380 -10.6326 -10.6326 -9.6515 -9.6515 -9.6471 -9.6471 -9.6457 -9.6457 -9.6412 -9.6412 -9.6239 -9.6239 -9.6218 -9.6218 -9.6037 -9.6037 -9.5972 -9.5972 -9.4433 -9.4433 -9.2940 -9.2940 -9.2838 -9.2838 -9.1611 -9.1611 -8.9223 -8.9223 -8.9100 -8.9100 -8.9036 -8.9036 -8.8841 -8.8841 -7.1932 -7.1932 -7.1869 -7.1869 -7.1707 -7.1707 -7.1594 -7.1594 -7.1476 -7.1476 -7.1374 -7.1374 -7.1083 -7.1083 -7.1016 -7.1016 -7.0700 -7.0700 -7.0577 -7.0577 -7.0384 -7.0384 -7.0309 -7.0309 -7.0257 -7.0257 -7.0136 -7.0136 -7.0055 -7.0055 -7.0011 -7.0011 -6.9796 -6.9796 -6.9445 -6.9445 -6.8712 -6.8712 -6.8231 -6.8231 -6.7544 -6.7544 -6.6878 -6.6878 -6.3756 -6.3756 -6.3634 -6.3634 -6.3284 -6.3284 -6.2942 -6.2942 -0.6246 -0.6246 -0.4478 -0.4478 -0.2993 -0.2993 -0.2139 -0.2139 0.6349 0.6349 0.9958 0.9958 1.1218 1.1218 1.5459 1.5459 3.0500 3.0500 3.1708 3.1708 3.2573 3.2573 3.4017 3.4017 3.5936 3.5936 3.6795 3.6795 3.8132 3.8132 3.9076 3.9076 4.0047 4.0047 4.0607 4.0607 4.1350 4.1350 4.2747 4.2747 4.3456 4.3456 4.4522 4.4522 4.6006 4.6006 4.6839 4.6839 4.7427 4.7427 4.7928 4.7928 4.8542 4.8542 5.0164 5.0164 5.0793 5.0793 5.1778 5.1778 5.2609 5.2609 5.3898 5.3898 5.4234 5.4234 5.6418 5.6418 5.8660 5.8660 6.0330 6.0330 6.0767 6.0767 6.1457 6.1457 6.2513 6.2513 6.3172 6.3172 6.4096 6.4096 6.4886 6.4886 6.5136 6.5136 6.6160 6.6160 6.7344 6.7344 6.8389 6.8389 6.9204 6.9204 6.9655 6.9655 9.7410 9.7410 9.8593 9.8593 10.2139 10.2139 10.4656 10.4656 10.5613 10.5613 10.7905 10.7905 10.9394 10.9394 11.1616 11.1616 11.7973 11.7973 11.9572 11.9572 12.1013 12.1013 12.2366 12.2366 12.4816 12.4816 12.6943 12.6943 12.7224 12.7224 12.8904 12.8904 13.0747 13.0747 13.1561 13.1561 13.3832 13.3832 13.6845 13.6845 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.6550 ( 15456 PWs) bands (ev): -10.7650 -10.7650 -10.7419 -10.7419 -10.7310 -10.7310 -10.7093 -10.7093 -10.6466 -10.6466 -10.6416 -10.6416 -10.6378 -10.6378 -10.6315 -10.6315 -9.6498 -9.6498 -9.6472 -9.6472 -9.6450 -9.6450 -9.6416 -9.6416 -9.6235 -9.6235 -9.6216 -9.6216 -9.6028 -9.6028 -9.5983 -9.5983 -9.4429 -9.4429 -9.2924 -9.2924 -9.2827 -9.2827 -9.1600 -9.1600 -8.9225 -8.9225 -8.9120 -8.9120 -8.9026 -8.9026 -8.8824 -8.8824 -7.1917 -7.1917 -7.1765 -7.1765 -7.1712 -7.1712 -7.1630 -7.1630 -7.1434 -7.1434 -7.1344 -7.1344 -7.1091 -7.1091 -7.1006 -7.1006 -7.0691 -7.0691 -7.0633 -7.0633 -7.0360 -7.0360 -7.0263 -7.0263 -7.0171 -7.0171 -7.0099 -7.0099 -7.0063 -7.0063 -7.0015 -7.0015 -6.9735 -6.9735 -6.9207 -6.9207 -6.8627 -6.8627 -6.8359 -6.8359 -6.8008 -6.8008 -6.7089 -6.7089 -6.3761 -6.3761 -6.3610 -6.3610 -6.3217 -6.3217 -6.2919 -6.2919 -0.7122 -0.7122 -0.5881 -0.5881 -0.3447 -0.3447 -0.3086 -0.3086 0.6634 0.6634 1.1508 1.1508 1.1698 1.1698 1.7826 1.7826 2.9213 2.9213 3.0058 3.0058 3.1347 3.1347 3.2760 3.2760 3.4649 3.4649 3.5719 3.5719 3.8315 3.8315 3.8896 3.8896 4.1229 4.1229 4.1351 4.1351 4.2541 4.2541 4.3424 4.3424 4.4287 4.4287 4.4814 4.4814 4.5885 4.5885 4.7000 4.7000 4.8728 4.8728 4.9759 4.9759 5.0724 5.0724 5.1268 5.1268 5.1733 5.1733 5.1989 5.1989 5.2312 5.2312 5.3417 5.3417 5.5846 5.5846 5.7445 5.7445 5.9157 5.9157 6.0092 6.0092 6.0714 6.0714 6.1586 6.1586 6.2168 6.2168 6.2727 6.2727 6.3218 6.3218 6.3996 6.3996 6.4940 6.4940 6.5780 6.5780 6.7670 6.7670 6.7955 6.7955 6.8861 6.8861 6.9334 6.9334 9.5100 9.5100 9.6353 9.6353 10.1590 10.1590 10.4002 10.4002 10.5165 10.5165 10.5885 10.5885 10.9711 10.9711 11.0400 11.0400 11.7453 11.7453 11.9762 11.9762 12.2548 12.2548 12.5139 12.5139 12.6434 12.6434 12.7687 12.7687 12.8529 12.8529 12.9876 12.9876 13.1762 13.1762 13.3952 13.3952 13.5881 13.5881 13.7593 13.7593 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9379 ev ! total energy = -1577.31336165 Ry Harris-Foulkes estimate = -1577.31336165 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -593.60660272 Ry hartree contribution = 433.97969640 Ry xc contribution = -384.69442969 Ry ewald contribution = -1032.99202564 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file AgPb4ClO4.save init_run : 5.77s CPU 6.11s WALL ( 1 calls) electrons : 241.91s CPU 252.59s WALL ( 1 calls) Called by init_run: wfcinit : 4.67s CPU 4.74s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 208.62s CPU 213.71s WALL ( 14 calls) sum_band : 28.02s CPU 30.70s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.16s CPU 0.16s WALL ( 15 calls) newd : 5.10s CPU 8.18s WALL ( 15 calls) mix_rho : 0.17s CPU 0.17s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.59s WALL ( 261 calls) cegterg : 199.48s CPU 204.44s WALL ( 126 calls) Called by sum_band: sum_band:bec : 2.29s CPU 2.27s WALL ( 126 calls) addusdens : 3.60s CPU 6.15s WALL ( 14 calls) Called by *egterg: h_psi : 105.91s CPU 106.76s WALL ( 494 calls) s_psi : 17.94s CPU 17.87s WALL ( 494 calls) g_psi : 0.34s CPU 0.33s WALL ( 359 calls) cdiaghg : 48.26s CPU 48.99s WALL ( 485 calls) cegterg:over : 12.18s CPU 12.16s WALL ( 359 calls) cegterg:upda : 9.29s CPU 9.30s WALL ( 359 calls) cegterg:last : 4.21s CPU 4.22s WALL ( 126 calls) cdiaghg:chol : 3.31s CPU 3.37s WALL ( 485 calls) cdiaghg:inve : 2.50s CPU 2.55s WALL ( 485 calls) cdiaghg:para : 4.78s CPU 4.90s WALL ( 970 calls) Called by h_psi: h_psi:vloc : 75.76s CPU 76.34s WALL ( 494 calls) h_psi:vnl : 29.37s CPU 29.67s WALL ( 494 calls) add_vuspsi : 15.34s CPU 15.65s WALL ( 494 calls) General routines calbec : 19.45s CPU 19.45s WALL ( 620 calls) fft : 0.60s CPU 0.59s WALL ( 449 calls) ffts : 0.03s CPU 0.05s WALL ( 116 calls) fftw : 84.38s CPU 85.05s WALL ( 363920 calls) interpolate : 0.13s CPU 0.15s WALL ( 116 calls) Parallel routines fft_scatter : 24.94s CPU 26.58s WALL ( 364485 calls) PWSCF : 4m15.11s CPU 4m30.17s WALL This run was terminated on: 19:18: 2 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=