Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:18:15 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 68 30 8 7064 2006 298 Max 69 31 9 7081 2034 313 Sum 2477 1085 293 254653 72689 10865 bravais-lattice index = 14 lattice parameter (alat) = 7.5678 a.u. unit-cell volume = 1185.3045 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 7.567786 celldm(2)= 1.000000 celldm(3)= 2.734787 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 2.734787 ) 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 0.365659 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 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 = 2 180 deg rotation - cart. axis [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1218864), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1218864), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1218864), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1218864), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1218864), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1218864), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 254653 G-vectors FFT dimensions: ( 60, 60, 160) Smooth grid: 72689 G-vectors FFT dimensions: ( 40, 40, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.67 Mb ( 516, 212) NL pseudopotentials 1.39 Mb ( 258, 354) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 7066) G-vector shells 0.03 Mb ( 3477) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.68 Mb ( 516, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 2.29 Mb ( 354, 2, 212) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 175.99100, renormalised to 176.00000 Starting wfc are 204 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 6.4 secs per-process dynamical memory: 69.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 18.8 secs total energy = -2376.06168452 Ry Harris-Foulkes estimate = -2377.75425883 Ry estimated scf accuracy < 2.00644036 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 4.2 total cpu time spent up to now is 37.0 secs total energy = -2366.49909737 Ry Harris-Foulkes estimate = -2384.17622011 Ry estimated scf accuracy < 188.87157901 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 4.2 total cpu time spent up to now is 54.9 secs total energy = -2376.42089446 Ry Harris-Foulkes estimate = -2378.54353965 Ry estimated scf accuracy < 13.22473369 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.6 total cpu time spent up to now is 67.3 secs total energy = -2377.34734799 Ry Harris-Foulkes estimate = -2377.39461221 Ry estimated scf accuracy < 0.47724150 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 1.1 total cpu time spent up to now is 76.1 secs total energy = -2377.33777172 Ry Harris-Foulkes estimate = -2377.37077723 Ry estimated scf accuracy < 0.41903355 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 84.9 secs total energy = -2377.33556908 Ry Harris-Foulkes estimate = -2377.34824904 Ry estimated scf accuracy < 0.13122786 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-05, avg # of iterations = 3.5 total cpu time spent up to now is 95.9 secs total energy = -2377.33639003 Ry Harris-Foulkes estimate = -2377.33954726 Ry estimated scf accuracy < 0.03098906 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 3.8 total cpu time spent up to now is 107.4 secs total energy = -2377.33711518 Ry Harris-Foulkes estimate = -2377.33749443 Ry estimated scf accuracy < 0.00288878 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 4.7 total cpu time spent up to now is 119.9 secs total energy = -2377.33729137 Ry Harris-Foulkes estimate = -2377.33730471 Ry estimated scf accuracy < 0.00003990 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 3.2 total cpu time spent up to now is 134.9 secs total energy = -2377.33730213 Ry Harris-Foulkes estimate = -2377.33731048 Ry estimated scf accuracy < 0.00003028 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 145.8 secs total energy = -2377.33730509 Ry Harris-Foulkes estimate = -2377.33730681 Ry estimated scf accuracy < 0.00000536 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 156.3 secs total energy = -2377.33730591 Ry Harris-Foulkes estimate = -2377.33730605 Ry estimated scf accuracy < 0.00000089 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-10, avg # of iterations = 1.0 total cpu time spent up to now is 165.1 secs total energy = -2377.33730598 Ry Harris-Foulkes estimate = -2377.33730599 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 178.1 secs total energy = -2377.33730598 Ry Harris-Foulkes estimate = -2377.33730599 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 1.6 total cpu time spent up to now is 187.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9127 PWs) bands (ev): -66.5822 -66.5822 -66.5804 -66.5804 -66.5564 -66.5564 -66.5549 -66.5549 -66.2382 -66.2382 -66.2363 -66.2363 -66.1438 -66.1438 -66.1208 -66.1208 -35.4496 -35.4496 -35.4441 -35.4441 -35.3826 -35.3826 -35.3756 -35.3756 -35.0758 -35.0758 -35.0667 -35.0667 -34.9986 -34.9986 -34.9196 -34.9196 -31.0553 -31.0553 -31.0524 -31.0524 -31.0110 -31.0110 -30.9944 -30.9944 -30.9257 -30.9257 -30.9107 -30.9107 -30.8337 -30.8337 -30.8332 -30.8332 -30.6383 -30.6383 -30.6281 -30.6281 -30.6101 -30.6101 -30.5751 -30.5751 -30.5706 -30.5706 -30.5333 -30.5333 -30.4421 -30.4421 -30.3854 -30.3854 2.6904 2.6904 3.1060 3.1060 3.1154 3.1154 3.1203 3.1203 3.1495 3.1495 3.9271 3.9271 3.9425 3.9425 3.9454 3.9454 3.9616 3.9616 3.9778 3.9778 3.9929 3.9929 9.2435 9.2435 9.6615 9.6615 10.7365 10.7365 11.7482 11.7482 11.8032 11.8032 12.4247 12.4247 12.8280 12.8280 13.2540 13.2540 13.4086 13.4086 13.4748 13.4748 13.5401 13.5401 13.6783 13.6783 13.6867 13.6867 13.7616 13.7616 13.7882 13.7882 13.8535 13.8535 14.0320 14.0320 14.1244 14.1244 14.4215 14.4215 14.8726 14.8726 15.0126 15.0126 15.2319 15.2319 15.3107 15.3107 15.3720 15.3720 15.5578 15.5578 15.7151 15.7151 15.8257 15.8257 15.8639 15.8639 15.8880 15.8880 15.9343 15.9343 16.0244 16.0244 16.1761 16.1761 16.4570 16.4570 16.4822 16.4822 16.6020 16.6020 16.6051 16.6051 16.8582 16.8582 16.9406 16.9406 17.1748 17.1748 17.1879 17.1879 17.3441 17.3441 17.3877 17.3877 17.4157 17.4157 17.5289 17.5289 17.6196 17.6196 17.9108 17.9108 18.8577 18.8577 19.9076 19.9076 20.6286 20.6286 20.7631 20.7631 21.3632 21.3632 21.3787 21.3787 23.0353 23.0353 23.7184 23.7184 24.1208 24.1208 25.3178 25.3178 25.4567 25.4567 25.4664 25.4664 25.5244 25.5244 25.8416 25.8416 25.8470 25.8470 26.2818 26.2818 26.9604 26.9604 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 0.1818 0.1818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1219 ( 9050 PWs) bands (ev): -66.5821 -66.5821 -66.5804 -66.5804 -66.5564 -66.5564 -66.5548 -66.5548 -66.2381 -66.2381 -66.2363 -66.2363 -66.1438 -66.1438 -66.1208 -66.1208 -35.4496 -35.4496 -35.4441 -35.4441 -35.3826 -35.3826 -35.3755 -35.3755 -35.0758 -35.0758 -35.0667 -35.0667 -34.9986 -34.9986 -34.9196 -34.9196 -31.0553 -31.0553 -31.0524 -31.0524 -31.0110 -31.0110 -30.9944 -30.9944 -30.9257 -30.9257 -30.9106 -30.9106 -30.8337 -30.8337 -30.8332 -30.8332 -30.6383 -30.6383 -30.6281 -30.6281 -30.6104 -30.6104 -30.5751 -30.5751 -30.5703 -30.5703 -30.5333 -30.5333 -30.4421 -30.4421 -30.3854 -30.3854 2.6906 2.6906 3.1062 3.1062 3.1156 3.1156 3.1202 3.1202 3.1496 3.1496 3.9274 3.9274 3.9427 3.9427 3.9452 3.9452 3.9617 3.9617 3.9780 3.9780 3.9930 3.9930 9.1133 9.1133 9.9762 9.9762 10.5015 10.5015 11.7472 11.7472 11.8023 11.8023 12.5346 12.5346 12.9618 12.9618 13.2585 13.2585 13.3112 13.3112 13.4014 13.4014 13.4055 13.4055 13.7515 13.7515 13.7686 13.7686 13.8343 13.8343 13.8445 13.8445 13.8714 13.8714 13.9302 13.9302 13.9801 13.9801 14.1902 14.1902 14.9318 14.9318 15.0570 15.0570 15.3074 15.3074 15.4409 15.4409 15.5432 15.5432 15.6106 15.6106 15.7471 15.7471 15.7497 15.7497 15.7919 15.7919 15.9277 15.9277 15.9496 15.9496 16.0729 16.0729 16.1288 16.1288 16.3999 16.3999 16.5015 16.5015 16.5835 16.5835 16.5888 16.5888 16.6408 16.6408 16.7270 16.7270 17.0248 17.0248 17.1297 17.1297 17.3019 17.3019 17.3998 17.3998 17.4209 17.4209 17.9005 17.9005 18.2383 18.2383 18.2774 18.2774 18.3528 18.3528 19.8012 19.8012 19.8894 19.8894 20.3109 20.3109 22.1690 22.1690 22.3348 22.3348 23.0273 23.0273 23.7371 23.7371 23.9251 23.9251 24.1399 24.1399 24.3611 24.3611 25.7051 25.7051 25.8006 25.8006 25.8880 25.8880 26.6566 26.6566 26.6752 26.6752 27.1140 27.1140 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 0.3210 0.3210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 9055 PWs) bands (ev): -66.5796 -66.5796 -66.5779 -66.5779 -66.5588 -66.5588 -66.5572 -66.5572 -66.2378 -66.2378 -66.2363 -66.2363 -66.1418 -66.1418 -66.1231 -66.1231 -35.4431 -35.4431 -35.4374 -35.4374 -35.3888 -35.3888 -35.3819 -35.3819 -35.0755 -35.0755 -35.0677 -35.0677 -34.9919 -34.9919 -34.9277 -34.9277 -31.0465 -31.0465 -31.0408 -31.0408 -31.0111 -31.0111 -30.9947 -30.9947 -30.9230 -30.9230 -30.9093 -30.9093 -30.8479 -30.8479 -30.8463 -30.8463 -30.6399 -30.6399 -30.6318 -30.6318 -30.6037 -30.6037 -30.5835 -30.5835 -30.5519 -30.5519 -30.5289 -30.5289 -30.4465 -30.4465 -30.3988 -30.3988 2.7723 2.7723 3.1184 3.1184 3.1274 3.1274 3.1339 3.1339 3.1526 3.1526 3.9443 3.9443 3.9587 3.9587 3.9651 3.9651 3.9711 3.9711 3.9765 3.9765 4.0041 4.0041 9.6056 9.6056 10.0239 10.0239 10.9560 10.9560 11.5897 11.5897 11.8291 11.8291 12.7087 12.7087 13.0870 13.0870 13.4508 13.4508 13.4988 13.4988 13.5041 13.5041 13.6506 13.6506 13.7399 13.7399 13.7725 13.7725 13.8068 13.8068 13.9208 13.9208 13.9343 13.9343 14.0007 14.0007 14.1152 14.1152 14.3267 14.3267 14.3793 14.3793 14.8788 14.8788 14.9520 14.9520 15.0712 15.0712 15.3169 15.3169 15.4546 15.4546 15.5129 15.5129 15.6342 15.6342 15.7890 15.7890 15.8838 15.8838 15.9621 15.9621 16.0838 16.0838 16.1284 16.1284 16.2694 16.2694 16.3664 16.3664 16.5198 16.5198 16.5913 16.5913 16.6134 16.6134 16.6902 16.6902 16.7234 16.7234 16.7377 16.7377 16.9167 16.9167 17.1139 17.1139 17.2955 17.2955 17.3227 17.3227 17.4919 17.4919 18.4440 18.4440 18.9281 18.9281 19.5969 19.5969 19.9442 19.9442 20.8062 20.8062 21.3793 21.3793 22.2376 22.2376 23.0429 23.0429 23.1179 23.1179 23.6654 23.6654 24.8125 24.8125 24.8883 24.8883 25.5843 25.5843 26.0837 26.0837 26.2956 26.2956 26.9361 26.9361 27.1127 27.1127 27.2592 27.2592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.1219 ( 9056 PWs) bands (ev): -66.5796 -66.5796 -66.5779 -66.5779 -66.5588 -66.5588 -66.5572 -66.5572 -66.2378 -66.2378 -66.2363 -66.2363 -66.1418 -66.1418 -66.1232 -66.1232 -35.4431 -35.4431 -35.4374 -35.4374 -35.3888 -35.3888 -35.3819 -35.3819 -35.0755 -35.0755 -35.0676 -35.0676 -34.9919 -34.9919 -34.9276 -34.9276 -31.0465 -31.0465 -31.0408 -31.0408 -31.0111 -31.0111 -30.9947 -30.9947 -30.9230 -30.9230 -30.9093 -30.9093 -30.8478 -30.8478 -30.8463 -30.8463 -30.6399 -30.6399 -30.6318 -30.6318 -30.6040 -30.6040 -30.5834 -30.5834 -30.5518 -30.5518 -30.5289 -30.5289 -30.4465 -30.4465 -30.3988 -30.3988 2.7723 2.7723 3.1185 3.1185 3.1276 3.1276 3.1339 3.1339 3.1523 3.1523 3.9444 3.9444 3.9587 3.9587 3.9651 3.9651 3.9712 3.9712 3.9764 3.9764 4.0040 4.0040 9.5115 9.5115 10.2643 10.2643 10.7401 10.7401 11.6385 11.6385 11.8292 11.8292 12.8057 12.8057 13.1784 13.1784 13.4101 13.4101 13.4663 13.4663 13.5482 13.5482 13.5636 13.5636 13.6635 13.6635 13.7495 13.7495 13.7847 13.7847 13.8813 13.8813 13.9811 13.9811 14.0516 14.0516 14.1296 14.1296 14.1394 14.1394 14.5793 14.5793 14.7426 14.7426 15.0178 15.0178 15.2340 15.2340 15.3472 15.3472 15.4614 15.4614 15.5182 15.5182 15.6064 15.6064 15.7223 15.7223 15.8463 15.8463 15.9842 15.9842 16.0465 16.0465 16.1333 16.1333 16.1980 16.1980 16.2839 16.2839 16.3652 16.3652 16.4074 16.4074 16.5233 16.5233 16.6993 16.6993 16.7854 16.7854 16.8612 16.8612 17.0618 17.0618 17.2472 17.2472 17.2796 17.2796 17.4017 17.4017 17.8447 17.8447 18.4408 18.4408 18.7124 18.7124 19.2784 19.2784 20.2350 20.2350 20.9020 20.9020 21.3161 21.3161 21.9675 21.9675 22.8104 22.8104 23.5769 23.5769 23.8313 23.8313 24.7189 24.7189 24.9617 24.9617 25.1344 25.1344 25.6163 25.6163 26.5849 26.5849 26.9822 26.9822 27.1784 27.1784 27.4922 27.4922 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 0.9661 0.9661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 9080 PWs) bands (ev): -66.5732 -66.5732 -66.5715 -66.5715 -66.5652 -66.5652 -66.5636 -66.5636 -66.2373 -66.2373 -66.2364 -66.2364 -66.1364 -66.1364 -66.1292 -66.1292 -35.4261 -35.4261 -35.4200 -35.4200 -35.4053 -35.4053 -35.3988 -35.3988 -35.0751 -35.0751 -35.0693 -35.0693 -34.9735 -34.9735 -34.9482 -34.9482 -31.0270 -31.0270 -31.0169 -31.0169 -31.0141 -31.0141 -30.9995 -30.9995 -30.9099 -30.9099 -30.9008 -30.9008 -30.8803 -30.8803 -30.8766 -30.8766 -30.6424 -30.6424 -30.6348 -30.6348 -30.5965 -30.5965 -30.5874 -30.5874 -30.5290 -30.5290 -30.5183 -30.5183 -30.4511 -30.4511 -30.4294 -30.4294 2.9096 2.9096 3.1311 3.1311 3.1463 3.1463 3.1582 3.1582 3.1602 3.1602 3.9608 3.9608 3.9721 3.9721 3.9793 3.9793 3.9848 3.9848 4.0097 4.0097 4.0334 4.0334 10.5110 10.5110 10.8979 10.8979 11.3348 11.3348 11.3780 11.3780 11.9284 11.9284 12.5613 12.5613 13.1067 13.1067 13.2783 13.2783 13.4785 13.4785 13.6523 13.6523 13.7973 13.7973 13.8014 13.8014 13.8472 13.8472 13.9479 13.9479 14.0827 14.0827 14.2255 14.2255 14.3380 14.3380 14.4513 14.4513 14.5118 14.5118 14.5873 14.5873 14.6856 14.6856 14.8439 14.8439 14.9745 14.9745 15.0611 15.0611 15.1040 15.1040 15.2129 15.2129 15.3355 15.3355 15.4172 15.4172 15.4844 15.4844 15.5554 15.5554 15.6447 15.6447 15.7109 15.7109 15.7945 15.7945 15.9498 15.9498 16.1169 16.1169 16.1561 16.1561 16.1964 16.1964 16.2727 16.2727 16.3578 16.3578 16.5798 16.5798 16.7036 16.7036 16.7728 16.7728 17.1728 17.1728 17.2223 17.2223 17.4771 17.4771 18.2696 18.2696 18.8907 18.8907 19.0864 19.0864 20.2534 20.2534 20.3083 20.3083 21.9354 21.9354 22.6586 22.6586 22.9740 22.9740 23.7525 23.7525 24.1655 24.1655 24.7808 24.7808 24.9093 24.9093 25.4999 25.4999 25.6067 25.6067 26.1940 26.1940 26.3649 26.3649 26.9488 26.9488 27.2640 27.2640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.1219 ( 9091 PWs) bands (ev): -66.5732 -66.5732 -66.5715 -66.5715 -66.5652 -66.5652 -66.5636 -66.5636 -66.2373 -66.2373 -66.2364 -66.2364 -66.1364 -66.1364 -66.1292 -66.1292 -35.4261 -35.4261 -35.4200 -35.4200 -35.4053 -35.4053 -35.3988 -35.3988 -35.0751 -35.0751 -35.0692 -35.0692 -34.9735 -34.9735 -34.9482 -34.9482 -31.0270 -31.0270 -31.0169 -31.0169 -31.0141 -31.0141 -30.9995 -30.9995 -30.9100 -30.9100 -30.9008 -30.9008 -30.8803 -30.8803 -30.8765 -30.8765 -30.6425 -30.6425 -30.6347 -30.6347 -30.5966 -30.5966 -30.5873 -30.5873 -30.5290 -30.5290 -30.5183 -30.5183 -30.4511 -30.4511 -30.4294 -30.4294 2.9096 2.9096 3.1313 3.1313 3.1462 3.1462 3.1583 3.1583 3.1599 3.1599 3.9608 3.9608 3.9717 3.9717 3.9795 3.9795 3.9848 3.9848 4.0100 4.0100 4.0331 4.0331 10.5398 10.5398 10.8647 10.8647 11.1699 11.1699 11.5522 11.5522 11.9281 11.9281 12.6442 12.6442 12.9995 12.9995 13.3382 13.3382 13.5079 13.5079 13.6394 13.6394 13.7657 13.7657 13.8213 13.8213 13.8777 13.8777 13.9090 13.9090 13.9437 13.9437 14.2690 14.2690 14.3753 14.3753 14.4278 14.4278 14.4906 14.4906 14.6254 14.6254 14.6847 14.6847 14.7732 14.7732 14.9233 14.9233 15.0879 15.0879 15.1611 15.1611 15.2486 15.2486 15.3600 15.3600 15.4342 15.4342 15.4766 15.4766 15.5802 15.5802 15.6400 15.6400 15.7472 15.7472 15.8977 15.8977 15.9543 15.9543 16.0598 16.0598 16.1597 16.1597 16.2395 16.2395 16.2508 16.2508 16.3665 16.3665 16.5908 16.5908 16.7288 16.7288 16.8319 16.8319 16.9777 16.9777 17.1497 17.1497 17.2608 17.2608 18.2631 18.2631 19.0185 19.0185 19.3766 19.3766 19.8427 19.8427 21.0487 21.0487 21.4310 21.4310 22.8796 22.8796 22.9616 22.9616 23.3765 23.3765 24.0330 24.0330 24.9026 24.9026 25.0055 25.0055 25.2762 25.2762 25.5510 25.5510 26.1263 26.1263 26.9638 26.9638 27.1914 27.1914 27.3032 27.3032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 9071 PWs) bands (ev): -66.5776 -66.5776 -66.5759 -66.5759 -66.5608 -66.5608 -66.5592 -66.5592 -66.2375 -66.2375 -66.2364 -66.2364 -66.1402 -66.1402 -66.1251 -66.1251 -35.4379 -35.4379 -35.4322 -35.4322 -35.3939 -35.3939 -35.3871 -35.3871 -35.0748 -35.0748 -35.0686 -35.0686 -34.9869 -34.9869 -34.9346 -34.9346 -31.0488 -31.0488 -31.0408 -31.0408 -31.0028 -31.0028 -30.9872 -30.9872 -30.9250 -30.9250 -30.9142 -30.9142 -30.8534 -30.8534 -30.8497 -30.8497 -30.6444 -30.6444 -30.6322 -30.6322 -30.5987 -30.5987 -30.5857 -30.5857 -30.5520 -30.5520 -30.5159 -30.5159 -30.4543 -30.4543 -30.4033 -30.4033 2.8491 2.8491 3.1265 3.1265 3.1341 3.1341 3.1416 3.1416 3.1547 3.1547 3.9568 3.9568 3.9642 3.9642 3.9735 3.9735 3.9792 3.9792 3.9808 3.9808 4.0098 4.0098 9.9329 9.9329 10.3501 10.3501 11.1324 11.1324 11.4958 11.4958 11.7757 11.7757 12.8796 12.8796 13.2272 13.2272 13.2428 13.2428 13.5892 13.5892 13.6438 13.6438 13.6919 13.6919 13.7460 13.7460 13.8594 13.8594 13.9984 13.9984 14.0475 14.0475 14.1635 14.1635 14.1768 14.1768 14.2036 14.2036 14.2845 14.2845 14.5137 14.5137 14.5310 14.5310 14.6637 14.6637 14.8317 14.8317 15.1786 15.1786 15.2184 15.2184 15.4724 15.4724 15.5632 15.5632 15.6333 15.6333 15.8130 15.8130 15.9484 15.9484 15.9778 15.9778 16.1215 16.1215 16.1505 16.1505 16.2432 16.2432 16.2635 16.2635 16.4041 16.4041 16.4582 16.4582 16.5549 16.5549 16.5988 16.5988 16.6290 16.6290 16.7792 16.7792 17.2997 17.2997 17.3531 17.3531 17.4278 17.4278 17.5464 17.5464 18.1818 18.1818 19.1848 19.1848 19.6768 19.6768 19.9671 19.9671 20.1196 20.1196 20.7747 20.7747 21.6904 21.6904 22.5525 22.5525 23.4593 23.4593 23.9233 23.9233 24.1208 24.1208 24.7354 24.7354 25.2115 25.2115 25.6998 25.6998 26.1423 26.1423 26.9045 26.9045 27.0462 27.0462 27.6681 27.6681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1219 ( 9069 PWs) bands (ev): -66.5776 -66.5776 -66.5759 -66.5759 -66.5608 -66.5608 -66.5592 -66.5592 -66.2375 -66.2375 -66.2364 -66.2364 -66.1402 -66.1402 -66.1251 -66.1251 -35.4379 -35.4379 -35.4322 -35.4322 -35.3940 -35.3940 -35.3871 -35.3871 -35.0748 -35.0748 -35.0686 -35.0686 -34.9869 -34.9869 -34.9346 -34.9346 -31.0488 -31.0488 -31.0407 -31.0407 -31.0028 -31.0028 -30.9873 -30.9873 -30.9250 -30.9250 -30.9142 -30.9142 -30.8533 -30.8533 -30.8497 -30.8497 -30.6444 -30.6444 -30.6321 -30.6321 -30.5988 -30.5988 -30.5856 -30.5856 -30.5520 -30.5520 -30.5159 -30.5159 -30.4543 -30.4543 -30.4033 -30.4033 2.8491 2.8491 3.1266 3.1266 3.1344 3.1344 3.1418 3.1418 3.1541 3.1541 3.9568 3.9568 3.9643 3.9643 3.9735 3.9735 3.9794 3.9794 3.9807 3.9807 4.0097 4.0097 9.8818 9.8818 10.5008 10.5008 10.9519 10.9519 11.5509 11.5509 11.7775 11.7775 12.9241 12.9241 13.2633 13.2633 13.3356 13.3356 13.4512 13.4512 13.6842 13.6842 13.7311 13.7311 13.7569 13.7569 13.9187 13.9187 13.9530 13.9530 13.9769 13.9769 14.0884 14.0884 14.1208 14.1208 14.2278 14.2278 14.2537 14.2537 14.3977 14.3977 14.7352 14.7352 14.8026 14.8026 14.9852 14.9852 15.0890 15.0890 15.2155 15.2155 15.3628 15.3628 15.5678 15.5678 15.6157 15.6157 15.7587 15.7587 15.9363 15.9363 16.0015 16.0015 16.0593 16.0593 16.1405 16.1405 16.1596 16.1596 16.2241 16.2241 16.2694 16.2694 16.3146 16.3146 16.4988 16.4988 16.6419 16.6419 16.7121 16.7121 16.8623 16.8623 17.2826 17.2826 17.3259 17.3259 17.4239 17.4239 18.1700 18.1700 18.2748 18.2748 18.9589 18.9589 19.4377 19.4377 19.9422 19.9422 20.4199 20.4199 20.5327 20.5327 21.9051 21.9051 22.5628 22.5628 23.2289 23.2289 23.5999 23.5999 24.1980 24.1980 24.5586 24.5586 25.4893 25.4893 25.8217 25.8217 26.3458 26.3458 26.9308 26.9308 27.4007 27.4007 27.5767 27.5767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 9097 PWs) bands (ev): -66.5723 -66.5723 -66.5707 -66.5707 -66.5659 -66.5659 -66.5643 -66.5643 -66.2371 -66.2371 -66.2364 -66.2364 -66.1358 -66.1358 -66.1300 -66.1300 -35.4245 -35.4245 -35.4184 -35.4184 -35.4073 -35.4073 -35.4008 -35.4008 -35.0738 -35.0738 -35.0701 -35.0701 -34.9725 -34.9725 -34.9520 -34.9520 -31.0500 -31.0500 -31.0395 -31.0395 -30.9918 -30.9918 -30.9759 -30.9759 -30.9263 -30.9263 -30.9223 -30.9223 -30.8633 -30.8633 -30.8563 -30.8563 -30.6500 -30.6500 -30.6320 -30.6320 -30.5946 -30.5946 -30.5853 -30.5853 -30.5480 -30.5480 -30.5029 -30.5029 -30.4605 -30.4605 -30.4152 -30.4152 2.9778 2.9778 3.1373 3.1373 3.1437 3.1437 3.1549 3.1549 3.1589 3.1589 3.9570 3.9570 3.9702 3.9702 3.9803 3.9803 3.9937 3.9937 4.0128 4.0128 4.0263 4.0263 10.6957 10.6957 11.0681 11.0681 11.3443 11.3443 11.4225 11.4225 11.6236 11.6236 12.9523 12.9523 13.0601 13.0601 13.3712 13.3712 13.5491 13.5491 13.6285 13.6285 13.8097 13.8097 13.9026 13.9026 13.9598 13.9598 14.1084 14.1084 14.1985 14.1985 14.3377 14.3377 14.3615 14.3615 14.4076 14.4076 14.5255 14.5255 14.5941 14.5941 14.6416 14.6416 14.7645 14.7645 14.8087 14.8087 14.8995 14.8995 14.9860 14.9860 15.0617 15.0617 15.1121 15.1121 15.4654 15.4654 15.5500 15.5500 15.6658 15.6658 15.7501 15.7501 15.9105 15.9105 15.9932 15.9932 16.0222 16.0222 16.1192 16.1192 16.1764 16.1764 16.2541 16.2541 16.3572 16.3572 16.5147 16.5147 16.6115 16.6115 16.6783 16.6783 16.9938 16.9938 17.1684 17.1684 17.3017 17.3017 17.4335 17.4335 18.0810 18.0810 18.5847 18.5847 19.0013 19.0013 20.1090 20.1090 20.2735 20.2735 20.6300 20.6300 21.7200 21.7200 22.4694 22.4694 23.2691 23.2691 23.3199 23.3199 23.7603 23.7603 24.1392 24.1392 24.8751 24.8751 25.6855 25.6855 25.8584 25.8584 26.5935 26.5935 27.1808 27.1808 27.4898 27.4898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1219 ( 9077 PWs) bands (ev): -66.5723 -66.5723 -66.5707 -66.5707 -66.5659 -66.5659 -66.5643 -66.5643 -66.2371 -66.2371 -66.2364 -66.2364 -66.1358 -66.1358 -66.1300 -66.1300 -35.4245 -35.4245 -35.4184 -35.4184 -35.4073 -35.4073 -35.4008 -35.4008 -35.0738 -35.0738 -35.0701 -35.0701 -34.9725 -34.9725 -34.9520 -34.9520 -31.0500 -31.0500 -31.0395 -31.0395 -30.9918 -30.9918 -30.9759 -30.9759 -30.9263 -30.9263 -30.9223 -30.9223 -30.8633 -30.8633 -30.8563 -30.8563 -30.6501 -30.6501 -30.6318 -30.6318 -30.5946 -30.5946 -30.5853 -30.5853 -30.5480 -30.5480 -30.5029 -30.5029 -30.4605 -30.4605 -30.4152 -30.4152 2.9778 2.9778 3.1377 3.1377 3.1439 3.1439 3.1541 3.1541 3.1592 3.1592 3.9569 3.9569 3.9702 3.9702 3.9805 3.9805 3.9936 3.9936 4.0131 4.0131 4.0263 4.0263 10.7622 10.7622 10.9620 10.9620 11.3548 11.3548 11.4364 11.4364 11.6315 11.6315 12.8127 12.8127 13.2678 13.2678 13.4053 13.4053 13.5493 13.5493 13.6473 13.6473 13.7263 13.7263 13.8491 13.8491 13.9817 13.9817 14.0406 14.0406 14.1664 14.1664 14.2531 14.2531 14.4319 14.4319 14.4534 14.4534 14.5148 14.5148 14.6206 14.6206 14.7136 14.7136 14.7861 14.7861 14.8253 14.8253 14.9185 14.9185 15.0114 15.0114 15.0838 15.0838 15.1444 15.1444 15.3536 15.3536 15.5582 15.5582 15.6636 15.6636 15.8120 15.8120 15.9264 15.9264 15.9829 15.9829 16.0321 16.0321 16.0831 16.0831 16.1476 16.1476 16.2507 16.2507 16.3672 16.3672 16.4794 16.4794 16.6697 16.6697 16.7457 16.7457 16.9432 16.9432 17.0763 17.0763 17.2283 17.2283 17.3443 17.3443 18.0948 18.0948 18.3994 18.3994 19.2259 19.2259 20.0523 20.0523 20.5901 20.5901 20.8326 20.8326 21.5771 21.5771 22.4093 22.4093 22.8511 22.8511 23.4439 23.4439 23.9861 23.9861 24.3070 24.3070 24.6659 24.6659 25.1117 25.1117 25.9853 25.9853 26.3791 26.3791 27.0940 27.0940 28.0456 28.0456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 9065 PWs) bands (ev): -66.5703 -66.5703 -66.5686 -66.5686 -66.5678 -66.5678 -66.5662 -66.5662 -66.2367 -66.2367 -66.2365 -66.2365 -66.1342 -66.1342 -66.1320 -66.1320 -35.4205 -35.4205 -35.4145 -35.4145 -35.4119 -35.4119 -35.4055 -35.4055 -35.0716 -35.0716 -35.0714 -35.0714 -34.9687 -34.9687 -34.9604 -34.9604 -31.0666 -31.0666 -31.0570 -31.0570 -30.9807 -30.9807 -30.9606 -30.9606 -30.9378 -30.9378 -30.9354 -30.9354 -30.8478 -30.8478 -30.8401 -30.8401 -30.6586 -30.6586 -30.6292 -30.6292 -30.5984 -30.5984 -30.5757 -30.5757 -30.5585 -30.5585 -30.5123 -30.5123 -30.4516 -30.4516 -30.4038 -30.4038 3.0908 3.0908 3.1395 3.1395 3.1433 3.1433 3.1502 3.1502 3.1578 3.1578 3.9336 3.9336 3.9601 3.9601 3.9960 3.9960 4.0127 4.0127 4.0167 4.0167 4.0294 4.0294 11.0298 11.0298 11.0666 11.0666 11.2777 11.2777 11.3526 11.3526 11.8236 11.8236 13.1465 13.1465 13.1523 13.1523 13.5410 13.5410 13.5910 13.5910 13.7901 13.7901 13.8209 13.8209 13.9548 13.9548 14.0023 14.0023 14.1334 14.1334 14.1965 14.1965 14.3814 14.3814 14.4129 14.4129 14.4338 14.4338 14.5837 14.5837 14.6945 14.6945 14.7601 14.7601 14.8496 14.8496 14.9285 14.9285 15.0575 15.0575 15.0894 15.0894 15.2179 15.2179 15.3061 15.3061 15.4122 15.4122 15.4996 15.4996 15.6836 15.6836 15.8929 15.8929 15.9764 15.9764 16.0014 16.0014 16.1010 16.1010 16.1528 16.1528 16.1960 16.1960 16.2602 16.2602 16.3947 16.3947 16.4447 16.4447 16.5200 16.5200 16.8091 16.8091 16.9828 16.9828 17.2301 17.2301 17.3575 17.3575 17.7575 17.7575 17.8632 17.8632 18.3131 18.3131 18.3621 18.3621 18.8630 18.8630 19.1248 19.1248 19.6781 19.6781 20.9424 20.9424 21.5055 21.5055 22.7054 22.7054 23.1968 23.1968 23.2724 23.2724 23.6733 23.6733 24.3095 24.3095 24.8536 24.8536 25.9626 25.9626 26.5533 26.5533 26.8577 26.8577 27.6957 27.6957 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 0.9999 0.9999 0.8802 0.8802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1219 ( 9055 PWs) bands (ev): -66.5703 -66.5703 -66.5686 -66.5686 -66.5678 -66.5678 -66.5662 -66.5662 -66.2367 -66.2367 -66.2365 -66.2365 -66.1342 -66.1342 -66.1320 -66.1320 -35.4205 -35.4205 -35.4145 -35.4145 -35.4119 -35.4119 -35.4055 -35.4055 -35.0716 -35.0716 -35.0714 -35.0714 -34.9687 -34.9687 -34.9604 -34.9604 -31.0666 -31.0666 -31.0570 -31.0570 -30.9808 -30.9808 -30.9605 -30.9605 -30.9378 -30.9378 -30.9354 -30.9354 -30.8479 -30.8479 -30.8400 -30.8400 -30.6589 -30.6589 -30.6289 -30.6289 -30.5984 -30.5984 -30.5757 -30.5757 -30.5585 -30.5585 -30.5123 -30.5123 -30.4516 -30.4516 -30.4038 -30.4038 3.0904 3.0904 3.1411 3.1411 3.1442 3.1442 3.1496 3.1496 3.1563 3.1563 3.9339 3.9339 3.9598 3.9598 3.9958 3.9958 4.0128 4.0128 4.0168 4.0168 4.0293 4.0293 10.9935 10.9935 11.1523 11.1523 11.2718 11.2718 11.3123 11.3123 11.8257 11.8257 13.0709 13.0709 13.3556 13.3556 13.5558 13.5558 13.5679 13.5679 13.6045 13.6045 13.7162 13.7162 13.9075 13.9075 13.9876 13.9876 14.0599 14.0599 14.2863 14.2863 14.3488 14.3488 14.4154 14.4154 14.5446 14.5446 14.6308 14.6308 14.6709 14.6709 14.7623 14.7623 14.8096 14.8096 15.0018 15.0018 15.0297 15.0297 15.2226 15.2226 15.2310 15.2310 15.3484 15.3484 15.5335 15.5335 15.5700 15.5700 15.6551 15.6551 15.7798 15.7798 15.9640 15.9640 16.0103 16.0103 16.1146 16.1146 16.1749 16.1749 16.1987 16.1987 16.3262 16.3262 16.3985 16.3985 16.4432 16.4432 16.6700 16.6700 16.7545 16.7545 16.8650 16.8650 17.0604 17.0604 17.2921 17.2921 17.6941 17.6941 17.8265 17.8265 18.3047 18.3047 18.3653 18.3653 18.8902 18.8902 18.8998 18.8998 19.9752 19.9752 20.8018 20.8018 21.7731 21.7731 22.7791 22.7791 22.8413 22.8413 23.3851 23.3851 24.2451 24.2451 24.4797 24.4797 24.6912 24.6912 26.0115 26.0115 26.1258 26.1258 26.1774 26.1774 26.9992 26.9992 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 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.8903 ev ! total energy = -2377.33730598 Ry Harris-Foulkes estimate = -2377.33730599 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -854.06134957 Ry hartree contribution = 547.23179757 Ry xc contribution = -346.51226725 Ry ewald contribution = -1723.99535877 Ry smearing contrib. (-TS) = -0.00012795 Ry convergence has been achieved in 15 iterations Writing output data file In2Pd8Se.save init_run : 3.69s CPU 3.94s WALL ( 1 calls) electrons : 176.14s CPU 181.17s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 2.78s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 151.28s CPU 152.66s WALL ( 15 calls) sum_band : 20.66s CPU 22.34s WALL ( 15 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.18s CPU 0.18s WALL ( 16 calls) newd : 3.90s CPU 5.95s WALL ( 16 calls) mix_rho : 0.14s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.32s WALL ( 372 calls) cegterg : 143.58s CPU 144.88s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.51s CPU 2.46s WALL ( 180 calls) addusdens : 2.56s CPU 4.13s WALL ( 15 calls) Called by *egterg: h_psi : 67.74s CPU 68.33s WALL ( 686 calls) s_psi : 12.20s CPU 12.21s WALL ( 686 calls) g_psi : 0.12s CPU 0.16s WALL ( 494 calls) cdiaghg : 44.32s CPU 44.99s WALL ( 674 calls) cegterg:over : 7.88s CPU 7.94s WALL ( 494 calls) cegterg:upda : 5.73s CPU 5.72s WALL ( 494 calls) cegterg:last : 2.85s CPU 2.83s WALL ( 180 calls) cdiaghg:chol : 2.94s CPU 2.99s WALL ( 674 calls) cdiaghg:inve : 2.32s CPU 2.37s WALL ( 674 calls) cdiaghg:para : 4.25s CPU 4.23s WALL ( 1348 calls) Called by h_psi: h_psi:vloc : 48.61s CPU 49.23s WALL ( 686 calls) h_psi:vnl : 18.70s CPU 18.66s WALL ( 686 calls) add_vuspsi : 9.75s CPU 9.70s WALL ( 686 calls) General routines calbec : 12.65s CPU 12.65s WALL ( 866 calls) fft : 0.68s CPU 0.66s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 52.59s CPU 53.29s WALL ( 441636 calls) interpolate : 0.13s CPU 0.14s WALL ( 124 calls) Parallel routines fft_scatter : 19.66s CPU 20.50s WALL ( 442240 calls) PWSCF : 3m 5.46s CPU 3m12.28s WALL This run was terminated on: 19:21:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=