Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:41:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 13 3 988 825 119 Max 16 14 4 1005 845 136 Sum 1057 941 271 71677 59963 9293 bravais-lattice index = 14 lattice parameter (alat) = 7.5589 a.u. unit-cell volume = 1375.7935 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 7.558904 celldm(2)= 1.097500 celldm(3)= 2.902500 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 1.097500 0.000000 ) a(3) = ( 0.000000 0.000000 2.902500 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.911162 -0.000000 ) b(3) = ( 0.000000 0.000000 0.344531 ) PseudoPot. # 1 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. # 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Se 6.00 78.96000 Se( 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 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5487500 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4512500 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5487500 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4512500 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5487500 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4512500 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5487500 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4512500 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1148435), wk = 0.0222222 k( 3) = ( 0.0000000 0.1822323 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1822323 0.1148435), wk = 0.0444444 k( 5) = ( 0.0000000 0.3644647 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3644647 0.1148435), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1148435), wk = 0.0444444 k( 9) = ( 0.1666667 0.1822323 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1822323 0.1148435), wk = 0.0888889 k( 11) = ( 0.1666667 0.3644647 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3644647 0.1148435), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1148435), wk = 0.0444444 k( 15) = ( 0.3333333 0.1822323 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1822323 0.1148435), wk = 0.0888889 k( 17) = ( 0.3333333 0.3644647 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3644647 0.1148435), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1148435), wk = 0.0222222 k( 21) = ( -0.5000000 0.1822323 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1822323 0.1148435), wk = 0.0444444 k( 23) = ( -0.5000000 0.3644647 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3644647 0.1148435), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 71677 G-vectors FFT dimensions: ( 36, 40, 108) Smooth grid: 59963 G-vectors FFT dimensions: ( 36, 40, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 218, 96) NL pseudopotentials 0.32 Mb ( 109, 192) Each V/rho on FFT grid 0.04 Mb ( 2880) Each G-vector array 0.01 Mb ( 1005) G-vector shells 0.00 Mb ( 510) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 218, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 0.35 Mb ( 2880, 8) Initial potential from superposition of free atoms starting charge 79.99558, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 2.3 total cpu time spent up to now is 20.9 secs total energy = -623.31305878 Ry Harris-Foulkes estimate = -623.54344370 Ry estimated scf accuracy < 0.32751985 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 3.0 total cpu time spent up to now is 30.2 secs total energy = -623.38961049 Ry Harris-Foulkes estimate = -623.50345433 Ry estimated scf accuracy < 0.20751856 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 37.9 secs total energy = -623.43791090 Ry Harris-Foulkes estimate = -623.44183545 Ry estimated scf accuracy < 0.00773424 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-06, avg # of iterations = 4.0 total cpu time spent up to now is 48.9 secs total energy = -623.44009907 Ry Harris-Foulkes estimate = -623.44090046 Ry estimated scf accuracy < 0.00175542 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 2.2 total cpu time spent up to now is 56.7 secs total energy = -623.44047294 Ry Harris-Foulkes estimate = -623.44049087 Ry estimated scf accuracy < 0.00005176 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 65.7 secs total energy = -623.44048670 Ry Harris-Foulkes estimate = -623.44048718 Ry estimated scf accuracy < 0.00000179 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 74.3 secs total energy = -623.44048715 Ry Harris-Foulkes estimate = -623.44048711 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 82.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7461 PWs) bands (ev): -8.4847 -8.4847 -8.4845 -8.4845 -8.4580 -8.4580 -8.4504 -8.4504 -8.4315 -8.4315 -8.4223 -8.4223 -8.4218 -8.4218 -8.4068 -8.4068 -6.1307 -6.1307 -6.1147 -6.1147 -5.9849 -5.9849 -5.9694 -5.9694 -5.9335 -5.9335 -5.9224 -5.9224 -5.9105 -5.9105 -5.8911 -5.8911 -5.8694 -5.8694 -5.8529 -5.8529 -5.8401 -5.8401 -5.8042 -5.8042 -5.0429 -5.0429 -4.7087 -4.7087 -3.4545 -3.4545 -2.8641 -2.8641 1.4754 1.4754 2.1389 2.1389 3.3056 3.3056 4.0412 4.0412 4.5024 4.5024 5.7943 5.7943 6.0499 6.0499 6.2013 6.2013 6.2290 6.2290 6.6349 6.6349 7.0537 7.0537 7.6479 7.6479 7.7569 7.7569 8.2815 8.2815 8.8984 8.8984 9.2693 9.2693 10.2178 10.2178 12.0794 12.0794 12.2277 12.2277 12.5248 12.5248 12.6393 12.6393 13.6858 13.6858 14.0314 14.0314 14.9877 14.9880 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 0.0000 0.0000 0.0000 0.0000 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 0.1148 ( 7476 PWs) bands (ev): -8.4847 -8.4847 -8.4846 -8.4846 -8.4562 -8.4562 -8.4524 -8.4524 -8.4300 -8.4300 -8.4267 -8.4267 -8.4157 -8.4157 -8.4095 -8.4095 -6.1271 -6.1271 -6.1191 -6.1191 -5.9807 -5.9807 -5.9730 -5.9730 -5.9301 -5.9301 -5.9248 -5.9248 -5.9062 -5.9062 -5.8965 -5.8965 -5.8678 -5.8678 -5.8622 -5.8622 -5.8255 -5.8255 -5.8100 -5.8100 -4.9770 -4.9770 -4.8150 -4.8150 -3.2866 -3.2866 -2.9965 -2.9965 1.5795 1.5795 1.8777 1.8777 3.6392 3.6392 3.9529 3.9529 4.7144 4.7144 5.3485 5.3485 6.0430 6.0430 6.1554 6.1554 6.5897 6.5897 6.6231 6.6231 7.1445 7.1445 7.3966 7.3966 7.7164 7.7164 7.8801 7.8801 9.0422 9.0422 9.2081 9.2081 11.0492 11.0492 11.9224 11.9224 12.1051 12.1051 12.1660 12.1660 13.2273 13.2273 13.7361 13.7361 14.3328 14.3328 14.6346 14.6346 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 0.0000 0.0000 0.0000 0.0000 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 0.1822-0.0000 ( 7498 PWs) bands (ev): -8.4832 -8.4832 -8.4783 -8.4783 -8.4609 -8.4609 -8.4527 -8.4527 -8.4297 -8.4297 -8.4217 -8.4217 -8.4193 -8.4193 -8.4060 -8.4060 -6.1139 -6.1139 -6.0996 -6.0996 -6.0014 -6.0014 -5.9805 -5.9805 -5.9327 -5.9327 -5.9175 -5.9175 -5.9122 -5.9122 -5.8878 -5.8878 -5.8673 -5.8673 -5.8599 -5.8599 -5.8388 -5.8388 -5.8120 -5.8120 -4.8228 -4.8228 -4.4991 -4.4991 -3.4539 -3.4539 -2.9675 -2.9675 0.9463 0.9463 1.8837 1.8837 2.5000 2.5000 3.3203 3.3203 4.5120 4.5120 6.1814 6.1814 6.3380 6.3380 6.7232 6.7232 6.8971 6.8971 7.0286 7.0286 7.2981 7.2981 7.7262 7.7262 8.2550 8.2550 8.5151 8.5151 8.8587 8.8587 9.1852 9.1852 10.2419 10.2419 11.4889 11.4889 12.1086 12.1086 12.3525 12.3525 12.6452 12.6452 13.2224 13.2224 13.6889 13.6889 14.2485 14.2485 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 0.0000 0.0000 0.0000 0.0000 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 0.1822 0.1148 ( 7473 PWs) bands (ev): -8.4822 -8.4822 -8.4798 -8.4798 -8.4586 -8.4586 -8.4546 -8.4546 -8.4285 -8.4285 -8.4253 -8.4253 -8.4143 -8.4143 -8.4085 -8.4085 -6.1105 -6.1105 -6.1034 -6.1034 -5.9961 -5.9961 -5.9857 -5.9857 -5.9295 -5.9295 -5.9230 -5.9230 -5.9052 -5.9052 -5.8941 -5.8941 -5.8661 -5.8661 -5.8631 -5.8631 -5.8294 -5.8294 -5.8170 -5.8170 -4.7592 -4.7592 -4.6028 -4.6028 -3.3098 -3.3098 -3.0719 -3.0719 1.0897 1.0897 1.4949 1.4949 2.8374 2.8374 3.1874 3.1874 4.9067 4.9067 5.7915 5.7915 6.3406 6.3406 6.4910 6.4910 6.9702 6.9702 7.1497 7.1497 7.4106 7.4106 7.6204 7.6204 8.1883 8.1883 8.4779 8.4779 8.7551 8.7551 9.0381 9.0381 10.9224 10.9224 11.5459 11.5459 12.2645 12.2645 12.2742 12.2742 12.7047 12.7047 13.2138 13.2138 13.6099 13.6099 14.0326 14.0326 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 0.0000 0.0000 0.0000 0.0000 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 0.3645-0.0000 ( 7468 PWs) bands (ev): -8.4763 -8.4763 -8.4687 -8.4687 -8.4676 -8.4676 -8.4591 -8.4591 -8.4255 -8.4255 -8.4222 -8.4222 -8.4131 -8.4131 -8.4073 -8.4073 -6.0726 -6.0726 -6.0675 -6.0675 -6.0320 -6.0320 -6.0177 -6.0177 -5.9302 -5.9302 -5.9231 -5.9231 -5.9035 -5.9035 -5.8897 -5.8897 -5.8626 -5.8626 -5.8582 -5.8582 -5.8336 -5.8336 -5.8244 -5.8244 -4.2553 -4.2553 -3.9637 -3.9637 -3.6629 -3.6629 -3.3564 -3.3564 0.5418 0.5418 1.1589 1.1589 1.7016 1.7016 2.2684 2.2684 5.2139 5.2139 6.2894 6.2894 6.9625 6.9625 7.2101 7.2101 7.4581 7.4581 7.6014 7.6014 7.6937 7.6937 8.0330 8.0330 8.1262 8.1262 8.9038 8.9038 9.1428 9.1428 9.4859 9.4859 10.4002 10.4002 11.0446 11.0446 11.4475 11.4475 11.6962 11.6962 12.1739 12.1739 12.3657 12.3657 12.7743 12.7743 13.2364 13.2364 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 0.0000 0.0000 0.0000 0.0000 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 0.3645 0.1148 ( 7519 PWs) bands (ev): -8.4753 -8.4753 -8.4725 -8.4725 -8.4636 -8.4636 -8.4603 -8.4603 -8.4247 -8.4247 -8.4231 -8.4231 -8.4116 -8.4116 -8.4087 -8.4087 -6.0706 -6.0706 -6.0680 -6.0680 -6.0293 -6.0293 -6.0221 -6.0221 -5.9272 -5.9272 -5.9231 -5.9231 -5.9026 -5.9026 -5.8953 -5.8953 -5.8607 -5.8607 -5.8585 -5.8585 -5.8311 -5.8311 -5.8265 -5.8265 -4.2046 -4.2046 -4.0717 -4.0717 -3.5518 -3.5518 -3.4115 -3.4115 0.6789 0.6789 0.9884 0.9884 1.8115 1.8115 2.0980 2.0980 5.6539 5.6539 6.4941 6.4941 6.8566 6.8566 7.0193 7.0193 7.1759 7.1759 7.4546 7.4546 7.6743 7.6743 7.7194 7.7194 8.4214 8.4214 8.6958 8.6958 9.3480 9.3480 9.4525 9.4525 10.5577 10.5577 10.9540 10.9540 11.5348 11.5348 11.8819 11.8819 12.2452 12.2452 12.5343 12.5343 12.9149 12.9149 13.3318 13.3318 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 7451 PWs) bands (ev): -8.4997 -8.4997 -8.4681 -8.4681 -8.4655 -8.4655 -8.4444 -8.4444 -8.4315 -8.4315 -8.4247 -8.4247 -8.4149 -8.4149 -8.4102 -8.4102 -6.1443 -6.1443 -6.0990 -6.0990 -6.0330 -6.0330 -5.9527 -5.9527 -5.9397 -5.9397 -5.9153 -5.9153 -5.9092 -5.9092 -5.9009 -5.9009 -5.8638 -5.8638 -5.8504 -5.8504 -5.8407 -5.8407 -5.8170 -5.8170 -4.7912 -4.7912 -4.4774 -4.4774 -3.3215 -3.3215 -2.7862 -2.7862 1.1509 1.1509 1.6553 1.6553 3.0482 3.0482 3.1671 3.1671 4.4912 4.4912 5.9147 5.9147 6.1223 6.1223 6.3181 6.3181 6.3809 6.3809 6.7323 6.7323 7.3723 7.3723 7.5933 7.5933 7.8349 7.8349 8.5920 8.5920 8.9376 8.9376 9.0778 9.0778 10.3760 10.3760 11.9879 11.9879 12.1946 12.1946 12.7383 12.7383 13.0437 13.0437 13.0791 13.0791 13.8219 13.8219 14.1990 14.1991 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1148 ( 7472 PWs) bands (ev): -8.4995 -8.4995 -8.4699 -8.4699 -8.4640 -8.4640 -8.4442 -8.4442 -8.4315 -8.4315 -8.4240 -8.4240 -8.4153 -8.4153 -8.4107 -8.4107 -6.1434 -6.1434 -6.1006 -6.1006 -6.0320 -6.0320 -5.9602 -5.9602 -5.9289 -5.9289 -5.9173 -5.9173 -5.9099 -5.9099 -5.9001 -5.9001 -5.8636 -5.8636 -5.8572 -5.8572 -5.8311 -5.8311 -5.8208 -5.8208 -4.7304 -4.7304 -4.5777 -4.5777 -3.1665 -3.1665 -2.9037 -2.9037 1.2380 1.2380 1.4766 1.4766 3.1372 3.1372 3.1746 3.1746 4.7921 4.7921 5.5187 5.5187 6.0475 6.0475 6.2384 6.2384 6.6817 6.6817 6.8780 6.8780 7.3237 7.3237 7.4939 7.4939 7.7323 7.7323 8.1413 8.1413 9.0574 9.0574 9.1117 9.1117 11.0860 11.0860 11.8602 11.8602 12.3627 12.3627 12.7322 12.7322 13.0070 13.0070 13.1366 13.1366 13.6014 13.6015 13.9639 13.9640 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1822-0.0000 ( 7491 PWs) bands (ev): -8.4991 -8.4991 -8.4736 -8.4736 -8.4611 -8.4611 -8.4453 -8.4453 -8.4324 -8.4324 -8.4244 -8.4244 -8.4147 -8.4147 -8.4083 -8.4083 -6.1444 -6.1444 -6.0835 -6.0835 -6.0588 -6.0588 -5.9681 -5.9681 -5.9425 -5.9425 -5.9145 -5.9145 -5.9060 -5.9060 -5.8961 -5.8961 -5.8631 -5.8631 -5.8488 -5.8488 -5.8389 -5.8389 -5.8205 -5.8205 -4.5699 -4.5699 -4.2686 -4.2686 -3.3043 -3.3043 -2.8638 -2.8638 0.8584 0.8584 1.6548 1.6548 2.4001 2.4001 2.9385 2.9385 4.6613 4.6613 5.2637 5.2637 5.5838 5.5838 6.3416 6.3416 6.6513 6.6513 7.4067 7.4067 7.4906 7.4906 7.7230 7.7230 8.4718 8.4718 8.6451 8.6451 8.8957 8.8957 9.1177 9.1177 10.5189 10.5189 11.7635 11.7635 11.8586 11.8586 12.2188 12.2188 12.6905 12.6905 13.1727 13.1727 13.7017 13.7017 13.9071 13.9071 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1822 0.1148 ( 7479 PWs) bands (ev): -8.4991 -8.4991 -8.4738 -8.4738 -8.4609 -8.4609 -8.4454 -8.4454 -8.4324 -8.4324 -8.4239 -8.4239 -8.4140 -8.4140 -8.4095 -8.4095 -6.1433 -6.1433 -6.0853 -6.0853 -6.0574 -6.0574 -5.9729 -5.9729 -5.9339 -5.9339 -5.9204 -5.9204 -5.9037 -5.9037 -5.8962 -5.8962 -5.8615 -5.8615 -5.8545 -5.8545 -5.8318 -5.8318 -5.8235 -5.8235 -4.5119 -4.5119 -4.3647 -4.3647 -3.1723 -3.1723 -2.9571 -2.9571 0.9923 0.9923 1.3548 1.3548 2.6135 2.6135 2.8483 2.8483 4.9656 4.9656 5.3008 5.3008 5.6635 5.6635 6.0692 6.0692 6.5672 6.5672 6.9037 6.9037 7.7188 7.7188 7.8140 7.8140 8.4882 8.4882 8.6264 8.6264 8.8630 8.8630 9.0625 9.0625 11.0740 11.0740 11.5525 11.5525 12.1545 12.1545 12.3769 12.3770 12.5440 12.5440 13.1234 13.1234 13.6458 13.6459 13.8667 13.8667 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3645-0.0000 ( 7498 PWs) bands (ev): -8.4954 -8.4954 -8.4852 -8.4852 -8.4541 -8.4541 -8.4473 -8.4473 -8.4312 -8.4312 -8.4261 -8.4261 -8.4145 -8.4145 -8.4055 -8.4055 -6.1394 -6.1394 -6.1039 -6.1039 -6.0455 -6.0455 -5.9985 -5.9985 -5.9504 -5.9504 -5.9242 -5.9242 -5.8958 -5.8958 -5.8845 -5.8845 -5.8621 -5.8621 -5.8418 -5.8418 -5.8347 -5.8347 -5.8250 -5.8250 -4.0146 -4.0146 -3.7496 -3.7496 -3.4666 -3.4666 -3.1916 -3.1916 0.6526 0.6526 1.2660 1.2660 1.7229 1.7229 2.2438 2.2438 5.2548 5.2548 5.4773 5.4773 5.7264 5.7264 6.1322 6.1322 6.4337 6.4337 6.8737 6.8737 7.6212 7.6212 8.0846 8.0846 8.4511 8.4511 8.7107 8.7107 8.8082 8.8082 8.9883 8.9883 10.6894 10.6894 11.4069 11.4069 11.8067 11.8067 12.2870 12.2870 12.6963 12.6963 13.1469 13.1469 13.5319 13.5319 14.1655 14.1655 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3645 0.1148 ( 7488 PWs) bands (ev): -8.4953 -8.4953 -8.4854 -8.4854 -8.4535 -8.4535 -8.4482 -8.4482 -8.4311 -8.4311 -8.4261 -8.4261 -8.4121 -8.4121 -8.4075 -8.4075 -6.1363 -6.1363 -6.1069 -6.1069 -6.0439 -6.0439 -6.0039 -6.0039 -5.9420 -5.9420 -5.9293 -5.9293 -5.8927 -5.8927 -5.8871 -5.8871 -5.8579 -5.8579 -5.8483 -5.8483 -5.8307 -5.8307 -5.8265 -5.8265 -3.9691 -3.9691 -3.8454 -3.8454 -3.3681 -3.3681 -3.2409 -3.2409 0.7845 0.7845 1.0862 1.0862 1.8434 1.8434 2.1004 2.1004 5.3583 5.3583 5.5658 5.5658 5.9240 5.9240 6.1321 6.1321 6.3767 6.3767 7.0500 7.0500 7.2355 7.2355 7.8110 7.8110 8.4268 8.4268 8.5945 8.5945 8.8368 8.8368 8.9110 8.9110 11.2402 11.2402 11.7204 11.7204 11.9436 11.9436 12.2350 12.2350 12.6629 12.6629 13.0000 13.0000 13.4466 13.4466 13.8841 13.8841 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 7488 PWs) bands (ev): -8.4972 -8.4972 -8.4720 -8.4720 -8.4643 -8.4643 -8.4535 -8.4535 -8.4313 -8.4313 -8.4193 -8.4193 -8.4149 -8.4149 -8.4103 -8.4103 -6.1291 -6.1291 -6.0980 -6.0980 -6.0706 -6.0706 -6.0197 -6.0197 -5.9283 -5.9283 -5.9128 -5.9128 -5.9034 -5.9034 -5.8934 -5.8934 -5.8509 -5.8509 -5.8379 -5.8379 -5.8321 -5.8321 -5.8280 -5.8280 -4.1349 -4.1349 -3.8877 -3.8877 -3.0761 -3.0761 -2.7755 -2.7755 0.5180 0.5180 0.9318 0.9318 1.6595 1.6595 2.0710 2.0710 4.9875 4.9875 6.2111 6.2111 6.4261 6.4261 6.7514 6.7514 6.8729 6.8729 7.0071 7.0071 7.5377 7.5377 7.7552 7.7552 8.0888 8.0888 8.5087 8.5087 8.7700 8.7700 9.0223 9.0223 10.3987 10.3987 11.0527 11.0527 11.4878 11.4878 12.0213 12.0213 12.4386 12.4386 12.6180 12.6180 13.1288 13.1288 13.3665 13.3665 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1148 ( 7481 PWs) bands (ev): -8.4966 -8.4966 -8.4741 -8.4741 -8.4623 -8.4623 -8.4547 -8.4547 -8.4301 -8.4301 -8.4184 -8.4184 -8.4163 -8.4163 -8.4103 -8.4103 -6.1274 -6.1274 -6.0992 -6.0992 -6.0688 -6.0688 -6.0244 -6.0244 -5.9240 -5.9240 -5.9130 -5.9130 -5.9013 -5.9013 -5.8954 -5.8954 -5.8492 -5.8492 -5.8430 -5.8430 -5.8302 -5.8302 -5.8278 -5.8278 -4.0865 -4.0865 -3.9668 -3.9668 -2.9818 -2.9818 -2.8350 -2.8350 0.5975 0.5975 0.8023 0.8023 1.7592 1.7592 1.9683 1.9683 5.3297 5.3297 6.0752 6.0752 6.3241 6.3241 6.4771 6.4771 7.1147 7.1147 7.2857 7.2857 7.5210 7.5210 7.5634 7.5634 7.9436 7.9436 8.3019 8.3019 8.7219 8.7219 8.9083 8.9083 10.7140 10.7140 11.2711 11.2711 11.7279 11.7279 12.1695 12.1695 12.3739 12.3739 12.7478 12.7478 13.2073 13.2073 13.3572 13.3572 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 0.0000 0.0000 0.0000 0.0000 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 0.1822-0.0000 ( 7487 PWs) bands (ev): -8.5008 -8.5008 -8.4800 -8.4800 -8.4649 -8.4649 -8.4568 -8.4568 -8.4324 -8.4324 -8.4186 -8.4186 -8.4177 -8.4177 -8.4071 -8.4071 -6.1455 -6.1455 -6.1053 -6.1053 -6.0989 -6.0989 -6.0417 -6.0417 -5.9259 -5.9259 -5.9179 -5.9179 -5.9020 -5.9020 -5.8898 -5.8898 -5.8498 -5.8498 -5.8384 -5.8384 -5.8246 -5.8246 -5.8200 -5.8200 -3.9231 -3.9231 -3.6920 -3.6920 -3.0148 -3.0148 -2.7616 -2.7616 0.5978 0.5978 1.1272 1.1272 1.7030 1.7030 1.9884 1.9884 4.8791 4.8791 5.2541 5.2541 5.3887 5.3887 5.9459 5.9459 6.5988 6.5988 7.1865 7.1865 7.3509 7.3509 7.7395 7.7395 7.8430 7.8430 8.2930 8.2930 8.4943 8.4943 8.7515 8.7515 10.4834 10.4834 11.6822 11.6822 11.8164 11.8164 12.3216 12.3216 12.9236 12.9236 13.3842 13.3842 13.7987 13.7987 13.9723 13.9723 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 0.0000 0.0000 0.0000 0.0000 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 0.1822 0.1148 ( 7487 PWs) bands (ev): -8.5004 -8.5004 -8.4807 -8.4807 -8.4641 -8.4641 -8.4577 -8.4577 -8.4315 -8.4315 -8.4205 -8.4205 -8.4151 -8.4151 -8.4083 -8.4083 -6.1445 -6.1445 -6.1087 -6.1087 -6.0930 -6.0930 -6.0471 -6.0471 -5.9225 -5.9225 -5.9185 -5.9185 -5.9005 -5.9005 -5.8931 -5.8931 -5.8461 -5.8461 -5.8387 -5.8387 -5.8257 -5.8257 -5.8214 -5.8214 -3.8775 -3.8775 -3.7656 -3.7656 -2.9344 -2.9344 -2.8114 -2.8114 0.7037 0.7037 0.9611 0.9611 1.7844 1.7844 1.9255 1.9255 4.9549 4.9549 5.1611 5.1611 5.7642 5.7642 5.9643 5.9643 6.4788 6.4788 6.8720 6.8720 7.4686 7.4686 7.6222 7.6222 7.8860 7.8860 7.9408 7.9408 8.5998 8.5998 8.7689 8.7689 11.1642 11.1642 11.7556 11.7556 11.9066 11.9066 12.2312 12.2312 12.8034 12.8034 13.2127 13.2127 13.5767 13.5767 13.8133 13.8134 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 0.0000 0.0000 0.0000 0.0000 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 0.3645-0.0000 ( 7483 PWs) bands (ev): -8.5043 -8.5043 -8.4953 -8.4953 -8.4663 -8.4663 -8.4636 -8.4636 -8.4317 -8.4317 -8.4224 -8.4224 -8.4158 -8.4158 -8.4043 -8.4043 -6.1677 -6.1677 -6.1524 -6.1524 -6.1022 -6.1022 -6.0765 -6.0765 -5.9311 -5.9311 -5.9252 -5.9252 -5.8940 -5.8940 -5.8829 -5.8829 -5.8474 -5.8474 -5.8352 -5.8352 -5.8117 -5.8117 -5.8100 -5.8100 -3.4321 -3.4321 -3.2469 -3.2469 -3.0414 -3.0414 -2.8708 -2.8708 0.8582 0.8582 1.3749 1.3749 1.5569 1.5569 1.8707 1.8707 4.3217 4.3217 4.8475 4.8475 4.8906 4.8906 5.5508 5.5508 5.6927 5.6927 6.5208 6.5208 6.6161 6.6161 7.1104 7.1104 7.4413 7.4413 7.6655 7.6655 8.2071 8.2071 8.4847 8.4847 10.8688 10.8688 12.1622 12.1622 13.1142 13.1142 13.3485 13.3485 13.7831 13.7831 14.2926 14.2926 14.4684 14.4684 14.7349 14.7350 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 0.0000 0.0000 0.0000 0.0000 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 0.3645 0.1148 ( 7493 PWs) bands (ev): -8.5038 -8.5038 -8.4956 -8.4956 -8.4662 -8.4662 -8.4640 -8.4640 -8.4305 -8.4305 -8.4247 -8.4247 -8.4124 -8.4124 -8.4065 -8.4065 -6.1663 -6.1663 -6.1532 -6.1532 -6.0985 -6.0985 -6.0816 -6.0816 -5.9291 -5.9291 -5.9258 -5.9258 -5.8939 -5.8939 -5.8883 -5.8883 -5.8397 -5.8397 -5.8321 -5.8321 -5.8150 -5.8150 -5.8130 -5.8130 -3.3987 -3.3987 -3.3122 -3.3122 -2.9797 -2.9797 -2.9010 -2.9010 0.9605 0.9605 1.1992 1.1992 1.6696 1.6696 1.8073 1.8073 4.4211 4.4211 4.7309 4.7309 4.9570 4.9570 5.3505 5.3505 5.9872 5.9872 6.4564 6.4564 6.6473 6.6473 7.0860 7.0860 7.3934 7.3934 7.7771 7.7771 8.0528 8.0528 8.3679 8.3679 11.4663 11.4663 12.1032 12.1032 12.8033 12.8033 13.1618 13.1618 13.5693 13.5693 13.7923 13.7923 14.5699 14.5699 14.6909 14.6909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7500 PWs) bands (ev): -8.4807 -8.4807 -8.4807 -8.4807 -8.4664 -8.4664 -8.4664 -8.4664 -8.4251 -8.4251 -8.4251 -8.4251 -8.4113 -8.4113 -8.4113 -8.4113 -6.1020 -6.1020 -6.1020 -6.1020 -6.0745 -6.0745 -6.0745 -6.0745 -5.9153 -5.9153 -5.9153 -5.9153 -5.8982 -5.8982 -5.8982 -5.8982 -5.8378 -5.8378 -5.8378 -5.8378 -5.8265 -5.8265 -5.8265 -5.8265 -3.3026 -3.3026 -3.3026 -3.3026 -3.2401 -3.2401 -3.2401 -3.2401 0.5676 0.5676 0.5676 0.5676 1.0891 1.0891 1.0891 1.0891 5.8679 5.8679 5.8679 5.8679 6.8959 6.8959 6.8959 6.8959 7.1876 7.1876 7.1876 7.1876 7.7624 7.7624 7.7624 7.7624 8.2479 8.2479 8.2479 8.2479 8.5541 8.5541 8.5541 8.5541 10.8582 10.8582 10.8582 10.8582 11.2770 11.2770 11.2770 11.2770 12.1666 12.1666 12.1666 12.1666 12.7086 12.7086 12.7086 12.7086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1148 ( 7474 PWs) bands (ev): -8.4789 -8.4789 -8.4789 -8.4789 -8.4691 -8.4691 -8.4691 -8.4691 -8.4227 -8.4227 -8.4227 -8.4227 -8.4128 -8.4128 -8.4128 -8.4128 -6.0962 -6.0962 -6.0962 -6.0962 -6.0811 -6.0811 -6.0811 -6.0811 -5.9121 -5.9121 -5.9121 -5.9121 -5.9000 -5.9000 -5.9000 -5.9000 -5.8356 -5.8356 -5.8356 -5.8356 -5.8292 -5.8292 -5.8292 -5.8292 -3.2882 -3.2882 -3.2882 -3.2882 -3.2560 -3.2560 -3.2560 -3.2560 0.6863 0.6863 0.6863 0.6863 0.9457 0.9457 0.9457 0.9457 6.1708 6.1708 6.1708 6.1708 6.7258 6.7258 6.7258 6.7258 7.2306 7.2306 7.2306 7.2306 7.5253 7.5253 7.5253 7.5253 8.2467 8.2467 8.2467 8.2467 8.4392 8.4392 8.4392 8.4392 11.1197 11.1197 11.1197 11.1197 11.4173 11.4173 11.4173 11.4173 12.3039 12.3039 12.3039 12.3039 12.6422 12.6422 12.6422 12.6422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1822 0.0000 ( 7470 PWs) bands (ev): -8.4893 -8.4893 -8.4829 -8.4829 -8.4731 -8.4731 -8.4722 -8.4722 -8.4293 -8.4293 -8.4218 -8.4218 -8.4136 -8.4136 -8.4082 -8.4082 -6.1262 -6.1262 -6.1180 -6.1180 -6.1132 -6.1132 -6.0884 -6.0884 -5.9187 -5.9187 -5.9176 -5.9176 -5.9031 -5.9031 -5.8891 -5.8891 -5.8379 -5.8379 -5.8368 -5.8368 -5.8190 -5.8190 -5.8127 -5.8127 -3.1601 -3.1601 -3.1504 -3.1504 -3.1031 -3.1031 -3.0949 -3.0949 0.7504 0.7504 0.7599 0.7599 1.1929 1.1929 1.1931 1.1931 5.4033 5.4033 5.5072 5.5072 5.8580 5.8580 5.9992 5.9992 6.4859 6.4859 6.5137 6.5137 7.0460 7.0460 7.2482 7.2482 7.5683 7.5683 7.8728 7.8728 8.5098 8.5098 8.6483 8.6483 10.5956 10.5956 11.0036 11.0036 12.4437 12.4437 12.4699 12.4699 13.2856 13.2856 13.5301 13.5301 13.7318 13.7318 13.8777 13.8777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1822 0.1148 ( 7486 PWs) bands (ev): -8.4888 -8.4888 -8.4804 -8.4804 -8.4751 -8.4751 -8.4741 -8.4741 -8.4279 -8.4279 -8.4198 -8.4198 -8.4151 -8.4151 -8.4091 -8.4091 -6.1239 -6.1239 -6.1155 -6.1155 -6.1111 -6.1111 -6.0961 -6.0961 -5.9165 -5.9165 -5.9155 -5.9155 -5.9046 -5.9046 -5.8934 -5.8934 -5.8326 -5.8326 -5.8321 -5.8321 -5.8220 -5.8220 -5.8172 -5.8172 -3.1468 -3.1468 -3.1394 -3.1394 -3.1175 -3.1175 -3.1069 -3.1069 0.8525 0.8525 0.8592 0.8592 1.0730 1.0730 1.0758 1.0758 5.5245 5.5245 5.6027 5.6027 5.8019 5.8019 5.9110 5.9110 6.6065 6.6065 6.6197 6.6197 7.0816 7.0816 7.1039 7.1039 7.7065 7.7065 7.8082 7.8082 8.2078 8.2078 8.2840 8.2840 11.2296 11.2296 11.6002 11.6002 12.2060 12.2060 12.3540 12.3540 13.0705 13.0705 13.3063 13.3063 13.4871 13.4871 13.5635 13.5635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3645 0.0000 ( 7484 PWs) bands (ev): -8.4973 -8.4973 -8.4931 -8.4931 -8.4837 -8.4837 -8.4832 -8.4832 -8.4284 -8.4284 -8.4245 -8.4245 -8.4106 -8.4106 -8.4078 -8.4078 -6.1568 -6.1568 -6.1530 -6.1530 -6.1439 -6.1439 -6.1298 -6.1298 -5.9280 -5.9280 -5.9263 -5.9263 -5.8891 -5.8891 -5.8852 -5.8852 -5.8345 -5.8345 -5.8343 -5.8343 -5.8019 -5.8019 -5.7995 -5.7995 -2.9013 -2.9013 -2.8944 -2.8944 -2.8626 -2.8626 -2.8588 -2.8588 1.1453 1.1453 1.1556 1.1556 1.3391 1.3391 1.3414 1.3414 4.4856 4.4856 4.5217 4.5217 5.1641 5.1641 5.1662 5.1662 5.5767 5.5767 5.6606 5.6606 6.2841 6.2841 6.2881 6.2881 7.1684 7.1684 7.2806 7.2806 8.1224 8.1224 8.1853 8.1853 11.7764 11.7764 12.0343 12.0343 12.8605 12.8605 12.9631 12.9631 14.3130 14.3130 14.4001 14.4001 14.6731 14.6731 14.6967 14.6967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3645 0.1148 ( 7510 PWs) bands (ev): -8.4973 -8.4973 -8.4922 -8.4922 -8.4842 -8.4842 -8.4839 -8.4839 -8.4276 -8.4276 -8.4238 -8.4238 -8.4112 -8.4112 -8.4084 -8.4084 -6.1564 -6.1564 -6.1500 -6.1500 -6.1441 -6.1441 -6.1330 -6.1330 -5.9265 -5.9265 -5.9240 -5.9240 -5.8941 -5.8941 -5.8913 -5.8913 -5.8258 -5.8258 -5.8248 -5.8248 -5.8068 -5.8068 -5.8052 -5.8052 -2.8968 -2.8968 -2.8918 -2.8918 -2.8671 -2.8671 -2.8614 -2.8614 1.1908 1.1908 1.1968 1.1968 1.2886 1.2886 1.2904 1.2904 4.6394 4.6394 4.6707 4.6707 5.0337 5.0337 5.0675 5.0675 5.5938 5.5938 5.6293 5.6293 6.0256 6.0256 6.0675 6.0675 7.5664 7.5664 7.6002 7.6002 8.0673 8.0673 8.0980 8.0980 11.8592 11.8592 12.0158 12.0158 12.5141 12.5141 12.5345 12.5345 14.3646 14.3646 14.3825 14.3825 14.5989 14.5989 14.6321 14.6321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8644 ev ! total energy = -623.44048717 Ry Harris-Foulkes estimate = -623.44048717 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.30688684 Ry hartree contribution = 129.37853772 Ry xc contribution = -155.64241029 Ry ewald contribution = -442.86972776 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file PbSe.save init_run : 3.29s CPU 3.43s WALL ( 1 calls) electrons : 76.17s CPU 77.28s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 2.81s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 66.26s CPU 67.15s WALL ( 9 calls) sum_band : 9.42s CPU 9.55s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.45s CPU 0.46s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 456 calls) cegterg : 65.12s CPU 65.86s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.13s WALL ( 216 calls) addusdens : 0.15s CPU 0.16s WALL ( 9 calls) Called by *egterg: h_psi : 40.05s CPU 40.84s WALL ( 786 calls) s_psi : 3.39s CPU 3.35s WALL ( 786 calls) g_psi : 0.08s CPU 0.04s WALL ( 546 calls) cdiaghg : 17.59s CPU 17.65s WALL ( 738 calls) cegterg:over : 2.65s CPU 2.64s WALL ( 546 calls) cegterg:upda : 1.32s CPU 1.33s WALL ( 546 calls) cegterg:last : 0.62s CPU 0.62s WALL ( 216 calls) cdiaghg:chol : 0.59s CPU 0.67s WALL ( 738 calls) cdiaghg:inve : 0.47s CPU 0.44s WALL ( 738 calls) cdiaghg:para : 1.09s CPU 1.09s WALL ( 1476 calls) Called by h_psi: h_psi:vloc : 35.64s CPU 36.43s WALL ( 786 calls) h_psi:vnl : 4.32s CPU 4.34s WALL ( 786 calls) add_vuspsi : 2.12s CPU 2.14s WALL ( 786 calls) General routines calbec : 3.01s CPU 3.01s WALL ( 1002 calls) fft : 0.12s CPU 0.11s WALL ( 273 calls) ffts : 0.03s CPU 0.03s WALL ( 72 calls) fftw : 41.74s CPU 42.52s WALL ( 260456 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 30.92s CPU 31.13s WALL ( 260801 calls) PWSCF : 1m26.78s CPU 1m29.80s WALL This run was terminated on: 8:42:50 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=