Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 52 15 1552 1289 215 Max 59 53 16 1555 1313 218 Sum 2111 1879 569 55925 46795 7797 bravais-lattice index = 14 lattice parameter (alat) = 11.2570 a.u. unit-cell volume = 1073.5204 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 11.256983 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.417986 celldm(5)= -0.417986 celldm(6)= -0.164028 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.164028 0.986456 0.000000 ) a(3) = ( -0.417986 -0.493228 0.762899 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.166280 0.655395 ) b(2) = ( 0.000000 1.013730 0.655395 ) b(3) = ( 0.000000 0.000000 1.310790 ) 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) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5820141 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4932278 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5820141 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4932278 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2621581), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5243161), wk = 0.0160000 k( 4) = ( 0.0000000 0.2027461 0.1310790), wk = 0.0320000 k( 5) = ( 0.0000000 0.2027461 0.3932371), wk = 0.0320000 k( 6) = ( 0.0000000 0.2027461 0.6553952), wk = 0.0160000 k( 7) = ( 0.0000000 0.4054921 0.2621581), wk = 0.0320000 k( 8) = ( 0.0000000 0.4054921 0.5243161), wk = 0.0320000 k( 9) = ( 0.0000000 0.4054921 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0332561 0.1310790), wk = 0.0320000 k( 11) = ( 0.2000000 0.0332561 0.3932371), wk = 0.0320000 k( 12) = ( 0.2000000 0.0332561 0.6553952), wk = 0.0160000 k( 13) = ( 0.2000000 0.2360021 0.2621581), wk = 0.0320000 k( 14) = ( 0.2000000 0.2360021 0.5243161), wk = 0.0320000 k( 15) = ( 0.2000000 0.2360021 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4387482 0.3932371), wk = 0.0320000 k( 17) = ( 0.2000000 0.4387482 0.6553952), wk = 0.0160000 k( 18) = ( 0.2000000 0.4387482 -0.1310790), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3722360 -0.1310790), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3722360 0.3932371), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3722360 -0.6553952), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1694900 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1694900 0.2621581), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1694900 0.5243161), wk = 0.0320000 k( 25) = ( 0.4000000 0.0665122 0.2621581), wk = 0.0320000 k( 26) = ( 0.4000000 0.0665122 0.5243161), wk = 0.0320000 k( 27) = ( 0.4000000 0.0665122 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2692582 0.3932371), wk = 0.0320000 k( 29) = ( 0.4000000 0.2692582 0.6553952), wk = 0.0160000 k( 30) = ( 0.4000000 0.2692582 -0.1310790), wk = 0.0320000 k( 31) = ( 0.4000000 0.4720043 0.5243161), wk = 0.0320000 k( 32) = ( 0.4000000 0.4720043 1.0486323), wk = 0.0320000 k( 33) = ( 0.4000000 0.4720043 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.3389800 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.3389800 0.2621581), wk = 0.0320000 k( 36) = ( 0.4000000 -0.3389800 0.5243161), wk = 0.0320000 k( 37) = ( 0.4000000 -0.1362339 0.1310790), wk = 0.0320000 k( 38) = ( 0.4000000 -0.1362339 0.3932371), wk = 0.0320000 k( 39) = ( 0.4000000 -0.1362339 0.6553952), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 55925 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 46795 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 328, 62) NL pseudopotentials 0.31 Mb ( 164, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1553) G-vector shells 0.01 Mb ( 723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 328, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 51.99764, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 35.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.9 secs total energy = -353.35442229 Ry Harris-Foulkes estimate = -353.49600758 Ry estimated scf accuracy < 0.21355112 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 3.2 total cpu time spent up to now is 23.2 secs total energy = -353.39134878 Ry Harris-Foulkes estimate = -353.47477484 Ry estimated scf accuracy < 0.15259749 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 2.2 total cpu time spent up to now is 29.4 secs total energy = -353.43017920 Ry Harris-Foulkes estimate = -353.43190283 Ry estimated scf accuracy < 0.00436660 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-06, avg # of iterations = 4.6 total cpu time spent up to now is 37.4 secs total energy = -353.43128073 Ry Harris-Foulkes estimate = -353.43134689 Ry estimated scf accuracy < 0.00016642 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 2.5 total cpu time spent up to now is 44.7 secs total energy = -353.43132225 Ry Harris-Foulkes estimate = -353.43132328 Ry estimated scf accuracy < 0.00000525 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 51.9 secs total energy = -353.43132370 Ry Harris-Foulkes estimate = -353.43132371 Ry estimated scf accuracy < 0.00000044 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-10, avg # of iterations = 2.2 total cpu time spent up to now is 58.4 secs total energy = -353.43132380 Ry Harris-Foulkes estimate = -353.43132379 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 3.1 total cpu time spent up to now is 65.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5907 PWs) bands (ev): -10.3178 -10.3178 -10.3129 -10.3129 -10.2943 -10.2943 -10.2939 -10.2939 -7.8116 -7.8116 -7.7823 -7.7823 -7.7544 -7.7544 -7.7380 -7.7380 -7.7185 -7.7185 -7.7137 -7.7137 -7.1486 -7.1486 -6.0470 -6.0470 -3.4405 -3.4405 -3.4144 -3.4144 -0.2757 -0.2757 0.6219 0.6219 3.1414 3.1414 3.4403 3.4403 3.7598 3.7598 3.8598 3.8598 4.5215 4.5215 4.6755 4.6755 5.0417 5.0417 5.0487 5.0487 5.1482 5.1482 8.0090 8.0090 10.0311 10.0311 10.6696 10.6696 10.6937 10.6937 11.6548 11.6548 11.8667 11.8668 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 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 0.2622 ( 5859 PWs) bands (ev): -10.3179 -10.3179 -10.3129 -10.3129 -10.2944 -10.2944 -10.2930 -10.2930 -7.8208 -7.8208 -7.7813 -7.7813 -7.7466 -7.7466 -7.7401 -7.7401 -7.7214 -7.7214 -7.7154 -7.7154 -6.9965 -6.9965 -6.1203 -6.1203 -3.6259 -3.6259 -3.4991 -3.4991 -0.2087 -0.2087 0.4008 0.4008 2.8878 2.8878 3.2849 3.2849 3.6566 3.6566 4.4856 4.4856 4.7255 4.7255 4.9864 4.9864 5.2823 5.2823 5.5850 5.5850 5.9727 5.9727 7.0649 7.0649 9.7642 9.7642 10.1468 10.1468 10.5713 10.5713 10.9448 10.9448 11.6196 11.6196 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 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 0.5243 ( 5810 PWs) bands (ev): -10.3180 -10.3180 -10.3127 -10.3127 -10.2948 -10.2948 -10.2917 -10.2917 -7.8388 -7.8388 -7.7800 -7.7800 -7.7391 -7.7391 -7.7365 -7.7365 -7.7263 -7.7263 -7.7166 -7.7166 -6.6888 -6.6888 -6.2195 -6.2195 -4.1075 -4.1075 -3.6128 -3.6128 0.1156 0.1156 0.1891 0.1891 3.0733 3.0733 3.1348 3.1348 3.5517 3.5517 3.7176 3.7176 5.3933 5.3933 5.6199 5.6199 5.9125 5.9125 6.5403 6.5403 6.7617 6.7617 7.2537 7.2537 9.1211 9.1211 9.4090 9.4090 10.2047 10.2047 10.4386 10.4386 10.5195 10.5195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2027 0.1311 ( 5851 PWs) bands (ev): -10.3166 -10.3166 -10.3130 -10.3130 -10.2949 -10.2949 -10.2928 -10.2928 -7.8092 -7.8092 -7.7775 -7.7775 -7.7508 -7.7508 -7.7430 -7.7430 -7.7254 -7.7254 -7.7168 -7.7168 -7.0312 -7.0312 -6.1091 -6.1091 -3.5214 -3.5214 -3.5016 -3.5016 -0.2849 -0.2849 0.2995 0.2995 2.7913 2.7913 3.8106 3.8106 3.9579 3.9579 4.1525 4.1525 4.4260 4.4260 4.7303 4.7303 5.2469 5.2469 5.4418 5.4418 5.9854 5.9854 7.5399 7.5399 9.7049 9.7049 10.1879 10.1879 10.5421 10.5421 11.1862 11.1862 11.3863 11.3863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2027 0.3932 ( 5830 PWs) bands (ev): -10.3170 -10.3170 -10.3126 -10.3126 -10.2946 -10.2946 -10.2923 -10.2923 -7.8202 -7.8202 -7.7783 -7.7783 -7.7457 -7.7457 -7.7400 -7.7400 -7.7324 -7.7324 -7.7188 -7.7188 -6.7604 -6.7604 -6.2515 -6.2515 -3.8261 -3.8261 -3.6076 -3.6076 -0.1056 -0.1056 0.1046 0.1046 2.6894 2.6894 3.5173 3.5173 3.8720 3.8720 4.1623 4.1623 4.9388 4.9388 5.4289 5.4289 5.7649 5.7649 6.0958 6.0958 6.7172 6.7172 7.0910 7.0910 9.1759 9.1759 9.4592 9.4592 10.2816 10.2816 10.5785 10.5785 11.0309 11.0309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2027 0.6554 ( 5848 PWs) bands (ev): -10.3172 -10.3172 -10.3122 -10.3122 -10.2947 -10.2947 -10.2919 -10.2919 -7.8291 -7.8291 -7.7789 -7.7789 -7.7408 -7.7408 -7.7391 -7.7391 -7.7352 -7.7352 -7.7190 -7.7190 -6.5515 -6.5515 -6.3237 -6.3237 -4.1270 -4.1270 -3.6663 -3.6663 0.0051 0.0051 0.1804 0.1804 2.7107 2.7107 3.3515 3.3515 3.6651 3.6651 4.3877 4.3877 5.0494 5.0494 5.4085 5.4085 5.8184 5.8184 6.6638 6.6638 7.1202 7.1202 7.5349 7.5349 9.0218 9.0218 9.4117 9.4117 10.1953 10.1953 10.2946 10.2946 10.5233 10.5233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4055 0.2622 ( 5839 PWs) bands (ev): -10.3145 -10.3145 -10.3133 -10.3133 -10.2942 -10.2942 -10.2929 -10.2929 -7.7945 -7.7945 -7.7724 -7.7724 -7.7602 -7.7602 -7.7509 -7.7509 -7.7333 -7.7333 -7.7238 -7.7238 -6.7102 -6.7102 -6.3388 -6.3388 -3.6516 -3.6516 -3.6454 -3.6454 -0.2655 -0.2655 -0.0965 -0.0965 2.7953 2.7953 3.3297 3.3297 4.0186 4.0186 4.4516 4.4516 5.1304 5.1304 5.4731 5.4731 5.6439 5.6439 5.9127 5.9127 7.1272 7.1272 7.3001 7.3001 8.6978 8.6978 9.0238 9.0238 10.2465 10.2465 10.5877 10.5877 11.1802 11.1803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4055 0.5243 ( 5846 PWs) bands (ev): -10.3154 -10.3154 -10.3123 -10.3123 -10.2944 -10.2944 -10.2926 -10.2926 -7.7972 -7.7972 -7.7796 -7.7796 -7.7571 -7.7571 -7.7489 -7.7489 -7.7322 -7.7322 -7.7251 -7.7251 -6.5384 -6.5384 -6.4287 -6.4287 -3.8504 -3.8504 -3.6853 -3.6853 -0.1478 -0.1478 -0.0747 -0.0747 2.7215 2.7215 3.2857 3.2857 4.2218 4.2218 4.5617 4.5617 4.9711 4.9711 5.3805 5.3805 5.6541 5.6541 6.1922 6.1922 7.2676 7.2676 7.4590 7.4590 8.8979 8.8979 9.3295 9.3295 10.0704 10.0704 10.3314 10.3314 11.0679 11.0679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4055-0.0000 ( 5833 PWs) bands (ev): -10.3148 -10.3148 -10.3130 -10.3130 -10.2950 -10.2950 -10.2923 -10.2923 -7.7974 -7.7974 -7.7707 -7.7707 -7.7566 -7.7566 -7.7490 -7.7490 -7.7331 -7.7331 -7.7227 -7.7227 -6.8558 -6.8558 -6.1948 -6.1948 -3.6556 -3.6556 -3.6215 -3.6215 -0.2603 -0.2603 0.0021 0.0021 2.7871 2.7871 3.6348 3.6348 4.0405 4.0405 4.2890 4.2890 4.6956 4.6956 4.8935 4.8935 5.6454 5.6454 6.2992 6.2992 6.7251 6.7251 7.1717 7.1717 9.1829 9.1829 9.6845 9.6845 10.3167 10.3167 10.7748 10.7748 10.9325 10.9325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0333 0.1311 ( 5851 PWs) bands (ev): -10.3166 -10.3166 -10.3130 -10.3130 -10.2949 -10.2949 -10.2928 -10.2928 -7.8092 -7.8092 -7.7775 -7.7775 -7.7508 -7.7508 -7.7430 -7.7430 -7.7254 -7.7254 -7.7168 -7.7168 -7.0312 -7.0312 -6.1091 -6.1091 -3.5214 -3.5214 -3.5016 -3.5016 -0.2849 -0.2849 0.2995 0.2995 2.7913 2.7913 3.8106 3.8106 3.9579 3.9579 4.1525 4.1525 4.4260 4.4260 4.7303 4.7303 5.2469 5.2469 5.4418 5.4418 5.9854 5.9854 7.5399 7.5399 9.7049 9.7049 10.1879 10.1879 10.5421 10.5421 11.1862 11.1862 11.3863 11.3863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0333 0.3932 ( 5830 PWs) bands (ev): -10.3170 -10.3170 -10.3126 -10.3126 -10.2946 -10.2946 -10.2923 -10.2923 -7.8202 -7.8202 -7.7783 -7.7783 -7.7457 -7.7457 -7.7400 -7.7400 -7.7324 -7.7324 -7.7188 -7.7188 -6.7604 -6.7604 -6.2515 -6.2515 -3.8261 -3.8261 -3.6076 -3.6076 -0.1056 -0.1056 0.1046 0.1046 2.6894 2.6894 3.5173 3.5173 3.8720 3.8720 4.1623 4.1623 4.9388 4.9388 5.4289 5.4289 5.7649 5.7649 6.0958 6.0958 6.7172 6.7172 7.0910 7.0910 9.1759 9.1759 9.4592 9.4592 10.2816 10.2816 10.5785 10.5785 11.0309 11.0309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0333 0.6554 ( 5848 PWs) bands (ev): -10.3172 -10.3172 -10.3122 -10.3122 -10.2947 -10.2947 -10.2919 -10.2919 -7.8291 -7.8291 -7.7789 -7.7789 -7.7408 -7.7408 -7.7391 -7.7391 -7.7352 -7.7352 -7.7190 -7.7190 -6.5515 -6.5515 -6.3237 -6.3237 -4.1270 -4.1270 -3.6663 -3.6663 0.0051 0.0051 0.1804 0.1804 2.7107 2.7107 3.3515 3.3515 3.6651 3.6651 4.3877 4.3877 5.0494 5.0494 5.4085 5.4085 5.8184 5.8184 6.6638 6.6638 7.1202 7.1202 7.5349 7.5349 9.0218 9.0218 9.4117 9.4117 10.1953 10.1953 10.2946 10.2946 10.5233 10.5233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2360 0.2622 ( 5833 PWs) bands (ev): -10.3148 -10.3148 -10.3130 -10.3130 -10.2950 -10.2950 -10.2923 -10.2923 -7.7974 -7.7974 -7.7707 -7.7707 -7.7566 -7.7566 -7.7490 -7.7490 -7.7331 -7.7331 -7.7227 -7.7227 -6.8558 -6.8558 -6.1948 -6.1948 -3.6556 -3.6556 -3.6215 -3.6215 -0.2603 -0.2603 0.0021 0.0021 2.7871 2.7871 3.6347 3.6347 4.0405 4.0405 4.2890 4.2890 4.6956 4.6956 4.8935 4.8935 5.6454 5.6454 6.2992 6.2992 6.7251 6.7251 7.1717 7.1717 9.1829 9.1829 9.6845 9.6845 10.3167 10.3167 10.7748 10.7748 10.9325 10.9325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2360 0.5243 ( 5839 PWs) bands (ev): -10.3152 -10.3152 -10.3138 -10.3138 -10.2939 -10.2939 -10.2930 -10.2930 -7.8100 -7.8100 -7.7847 -7.7847 -7.7516 -7.7516 -7.7476 -7.7476 -7.7307 -7.7307 -7.7242 -7.7242 -6.5497 -6.5497 -6.3453 -6.3453 -3.9543 -3.9543 -3.8287 -3.8287 0.1258 0.1258 0.1466 0.1466 3.0826 3.0826 3.2878 3.2878 4.0327 4.0327 4.2422 4.2422 4.5652 4.5652 5.3146 5.3146 5.6312 5.6312 6.0142 6.0142 6.9952 6.9952 7.5399 7.5399 9.5468 9.5468 9.5981 9.5981 10.1829 10.1829 10.3900 10.3900 10.8792 10.8793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2360-0.0000 ( 5872 PWs) bands (ev): -10.3150 -10.3150 -10.3119 -10.3119 -10.2962 -10.2962 -10.2918 -10.2918 -7.7922 -7.7922 -7.7644 -7.7644 -7.7524 -7.7524 -7.7519 -7.7519 -7.7314 -7.7314 -7.7219 -7.7219 -7.0144 -7.0144 -6.0863 -6.0863 -3.5466 -3.5466 -3.5202 -3.5202 -0.3384 -0.3384 -0.1097 -0.1097 3.1864 3.1864 3.5973 3.5973 3.7959 3.7959 3.8006 3.8006 4.9367 4.9367 4.9681 4.9681 5.6859 5.6859 5.9014 5.9014 5.9092 5.9092 8.0541 8.0541 9.0413 9.0413 10.1360 10.1360 10.4857 10.4857 11.0206 11.0206 11.1285 11.1285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4387 0.3932 ( 5846 PWs) bands (ev): -10.3154 -10.3154 -10.3123 -10.3123 -10.2944 -10.2944 -10.2926 -10.2926 -7.7972 -7.7972 -7.7796 -7.7796 -7.7571 -7.7571 -7.7489 -7.7489 -7.7322 -7.7322 -7.7251 -7.7251 -6.5384 -6.5384 -6.4287 -6.4287 -3.8505 -3.8505 -3.6853 -3.6853 -0.1478 -0.1478 -0.0747 -0.0747 2.7215 2.7215 3.2856 3.2856 4.2218 4.2218 4.5617 4.5617 4.9711 4.9711 5.3805 5.3805 5.6541 5.6541 6.1922 6.1922 7.2676 7.2676 7.4590 7.4590 8.8979 8.8979 9.3295 9.3295 10.0704 10.0704 10.3314 10.3314 11.0679 11.0679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4387 0.6554 ( 5839 PWs) bands (ev): -10.3152 -10.3152 -10.3138 -10.3138 -10.2939 -10.2939 -10.2930 -10.2930 -7.8100 -7.8100 -7.7847 -7.7847 -7.7516 -7.7516 -7.7476 -7.7476 -7.7307 -7.7307 -7.7242 -7.7242 -6.5497 -6.5497 -6.3454 -6.3454 -3.9543 -3.9543 -3.8287 -3.8287 0.1258 0.1258 0.1466 0.1466 3.0826 3.0826 3.2878 3.2878 4.0327 4.0327 4.2422 4.2422 4.5652 4.5652 5.3146 5.3146 5.6311 5.6311 6.0143 6.0143 6.9952 6.9952 7.5399 7.5399 9.5468 9.5468 9.5981 9.5981 10.1829 10.1829 10.3901 10.3901 10.8792 10.8793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4387-0.1311 ( 5852 PWs) bands (ev): -10.3159 -10.3159 -10.3095 -10.3095 -10.2957 -10.2957 -10.2918 -10.2918 -7.7830 -7.7830 -7.7674 -7.7674 -7.7602 -7.7602 -7.7492 -7.7492 -7.7350 -7.7350 -7.7248 -7.7248 -6.7997 -6.7997 -6.2048 -6.2048 -3.6735 -3.6735 -3.6344 -3.6344 -0.4013 -0.4013 -0.3866 -0.3866 2.9258 2.9258 2.9857 2.9857 4.3917 4.3917 4.5045 4.5045 5.1104 5.1104 5.4914 5.4914 5.8820 5.8820 6.4600 6.4600 7.0376 7.0376 7.6921 7.6921 8.6893 8.6893 9.4040 9.4040 9.9977 9.9977 10.4075 10.4075 11.0824 11.0824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3722-0.1311 ( 5830 PWs) bands (ev): -10.3170 -10.3170 -10.3126 -10.3126 -10.2946 -10.2946 -10.2923 -10.2923 -7.8202 -7.8202 -7.7783 -7.7783 -7.7457 -7.7457 -7.7400 -7.7400 -7.7324 -7.7324 -7.7188 -7.7188 -6.7604 -6.7604 -6.2515 -6.2515 -3.8262 -3.8262 -3.6075 -3.6075 -0.1056 -0.1056 0.1046 0.1046 2.6894 2.6894 3.5173 3.5173 3.8720 3.8720 4.1623 4.1623 4.9388 4.9388 5.4289 5.4289 5.7649 5.7649 6.0958 6.0958 6.7172 6.7172 7.0910 7.0910 9.1759 9.1759 9.4592 9.4592 10.2816 10.2816 10.5785 10.5785 11.0309 11.0309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3722 0.3932 ( 5833 PWs) bands (ev): -10.3172 -10.3172 -10.3100 -10.3100 -10.2951 -10.2951 -10.2918 -10.2918 -7.8043 -7.8043 -7.7770 -7.7770 -7.7557 -7.7557 -7.7391 -7.7391 -7.7326 -7.7326 -7.7215 -7.7215 -6.5070 -6.5070 -6.4844 -6.4844 -3.7443 -3.7443 -3.6633 -3.6633 -0.3331 -0.3331 -0.2503 -0.2503 2.4170 2.4170 3.1374 3.1374 4.4298 4.4298 5.0964 5.0964 5.2733 5.2733 5.5323 5.5323 5.9227 5.9227 6.3279 6.3279 6.8918 6.8918 7.5528 7.5528 8.5829 8.5829 9.1362 9.1362 10.0930 10.0930 10.4475 10.4475 11.1737 11.1737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3722-0.6554 ( 5839 PWs) bands (ev): -10.3173 -10.3173 -10.3083 -10.3083 -10.2954 -10.2954 -10.2918 -10.2918 -7.7967 -7.7967 -7.7770 -7.7770 -7.7594 -7.7594 -7.7385 -7.7385 -7.7296 -7.7296 -7.7222 -7.7222 -6.6134 -6.6134 -6.3139 -6.3139 -3.8875 -3.8875 -3.6185 -3.6185 -0.4133 -0.4133 -0.4014 -0.4014 2.4338 2.4338 3.3610 3.3610 4.3135 4.3135 4.6588 4.6588 5.3144 5.3144 5.6297 5.6297 6.3842 6.3842 6.9018 6.9018 7.2440 7.2440 7.7070 7.7070 8.3154 8.3154 9.4355 9.4355 9.9980 9.9980 10.3077 10.3077 10.8681 10.8681 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1695 0.0000 ( 5859 PWs) bands (ev): -10.3179 -10.3179 -10.3129 -10.3129 -10.2944 -10.2944 -10.2930 -10.2930 -7.8208 -7.8208 -7.7813 -7.7813 -7.7466 -7.7466 -7.7401 -7.7401 -7.7214 -7.7214 -7.7154 -7.7154 -6.9965 -6.9965 -6.1203 -6.1203 -3.6259 -3.6259 -3.4990 -3.4990 -0.2087 -0.2087 0.4008 0.4008 2.8879 2.8879 3.2849 3.2849 3.6566 3.6566 4.4856 4.4856 4.7255 4.7255 4.9865 4.9865 5.2823 5.2823 5.5850 5.5850 5.9727 5.9727 7.0650 7.0650 9.7642 9.7642 10.1468 10.1468 10.5713 10.5713 10.9448 10.9448 11.6196 11.6196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1695 0.2622 ( 5855 PWs) bands (ev): -10.3179 -10.3179 -10.3120 -10.3120 -10.2948 -10.2948 -10.2922 -10.2922 -7.8196 -7.8196 -7.7804 -7.7804 -7.7444 -7.7444 -7.7420 -7.7420 -7.7257 -7.7257 -7.7173 -7.7173 -6.8432 -6.8432 -6.2339 -6.2339 -3.6415 -3.6415 -3.5838 -3.5838 -0.2685 -0.2685 0.1385 0.1385 2.3040 2.3040 3.9220 3.9220 3.9727 3.9727 4.5011 4.5011 4.9688 4.9688 5.1909 5.1909 5.5194 5.5194 5.6398 5.6398 6.7341 6.7341 6.9354 6.9354 9.2065 9.2065 9.7342 9.7342 10.3530 10.3530 10.7964 10.7964 11.4327 11.4328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1695 0.5243 ( 5833 PWs) bands (ev): -10.3180 -10.3180 -10.3103 -10.3103 -10.2952 -10.2952 -10.2915 -10.2915 -7.8210 -7.8210 -7.7793 -7.7793 -7.7494 -7.7494 -7.7363 -7.7363 -7.7273 -7.7273 -7.7189 -7.7189 -6.5439 -6.5439 -6.3905 -6.3905 -3.9853 -3.9853 -3.5887 -3.5887 -0.1835 -0.1835 -0.1530 -0.1530 2.3472 2.3472 3.3796 3.3796 3.8680 3.8680 4.9164 4.9164 5.1620 5.1620 5.6983 5.6983 6.3134 6.3134 6.5513 6.5513 6.9682 6.9682 7.5365 7.5365 8.4358 8.4358 9.4015 9.4015 9.8730 9.8730 10.4613 10.4613 10.8178 10.8178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0665 0.2622 ( 5839 PWs) bands (ev): -10.3145 -10.3145 -10.3133 -10.3133 -10.2942 -10.2942 -10.2929 -10.2929 -7.7945 -7.7945 -7.7724 -7.7724 -7.7602 -7.7602 -7.7509 -7.7509 -7.7333 -7.7333 -7.7238 -7.7238 -6.7102 -6.7102 -6.3388 -6.3388 -3.6516 -3.6516 -3.6454 -3.6454 -0.2655 -0.2655 -0.0965 -0.0965 2.7953 2.7953 3.3297 3.3297 4.0186 4.0186 4.4516 4.4516 5.1304 5.1304 5.4731 5.4731 5.6439 5.6439 5.9127 5.9127 7.1272 7.1272 7.3001 7.3001 8.6978 8.6978 9.0238 9.0238 10.2465 10.2465 10.5877 10.5877 11.1802 11.1802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0665 0.5243 ( 5846 PWs) bands (ev): -10.3154 -10.3154 -10.3123 -10.3123 -10.2944 -10.2944 -10.2926 -10.2926 -7.7972 -7.7972 -7.7796 -7.7796 -7.7571 -7.7571 -7.7489 -7.7489 -7.7322 -7.7322 -7.7251 -7.7251 -6.5384 -6.5384 -6.4287 -6.4287 -3.8504 -3.8504 -3.6853 -3.6853 -0.1478 -0.1478 -0.0747 -0.0747 2.7215 2.7215 3.2857 3.2857 4.2218 4.2218 4.5617 4.5617 4.9711 4.9711 5.3805 5.3805 5.6541 5.6541 6.1922 6.1922 7.2676 7.2676 7.4590 7.4590 8.8979 8.8979 9.3295 9.3295 10.0704 10.0704 10.3314 10.3314 11.0679 11.0679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0665-0.0000 ( 5833 PWs) bands (ev): -10.3148 -10.3148 -10.3130 -10.3130 -10.2950 -10.2950 -10.2923 -10.2923 -7.7974 -7.7974 -7.7707 -7.7707 -7.7566 -7.7566 -7.7490 -7.7490 -7.7331 -7.7331 -7.7227 -7.7227 -6.8558 -6.8558 -6.1948 -6.1948 -3.6556 -3.6556 -3.6215 -3.6215 -0.2603 -0.2603 0.0021 0.0021 2.7871 2.7871 3.6348 3.6348 4.0405 4.0405 4.2890 4.2890 4.6956 4.6956 4.8935 4.8935 5.6454 5.6454 6.2992 6.2992 6.7251 6.7251 7.1717 7.1717 9.1829 9.1829 9.6845 9.6845 10.3167 10.3167 10.7748 10.7748 10.9325 10.9325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2693 0.3932 ( 5846 PWs) bands (ev): -10.3154 -10.3154 -10.3123 -10.3123 -10.2944 -10.2944 -10.2926 -10.2926 -7.7972 -7.7972 -7.7796 -7.7796 -7.7571 -7.7571 -7.7489 -7.7489 -7.7322 -7.7322 -7.7251 -7.7251 -6.5384 -6.5384 -6.4287 -6.4287 -3.8505 -3.8505 -3.6853 -3.6853 -0.1478 -0.1478 -0.0747 -0.0747 2.7215 2.7215 3.2856 3.2856 4.2218 4.2218 4.5617 4.5617 4.9711 4.9711 5.3805 5.3805 5.6541 5.6541 6.1922 6.1922 7.2676 7.2676 7.4590 7.4590 8.8979 8.8979 9.3295 9.3295 10.0704 10.0704 10.3314 10.3314 11.0679 11.0679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2693 0.6554 ( 5839 PWs) bands (ev): -10.3152 -10.3152 -10.3138 -10.3138 -10.2939 -10.2939 -10.2930 -10.2930 -7.8100 -7.8100 -7.7847 -7.7847 -7.7516 -7.7516 -7.7476 -7.7476 -7.7307 -7.7307 -7.7242 -7.7242 -6.5497 -6.5497 -6.3454 -6.3454 -3.9543 -3.9543 -3.8287 -3.8287 0.1258 0.1258 0.1466 0.1466 3.0826 3.0826 3.2878 3.2878 4.0327 4.0327 4.2422 4.2422 4.5652 4.5652 5.3146 5.3146 5.6311 5.6311 6.0143 6.0143 6.9952 6.9952 7.5399 7.5399 9.5468 9.5468 9.5981 9.5981 10.1829 10.1829 10.3901 10.3901 10.8793 10.8793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2693-0.1311 ( 5852 PWs) bands (ev): -10.3159 -10.3159 -10.3095 -10.3095 -10.2957 -10.2957 -10.2918 -10.2918 -7.7830 -7.7830 -7.7674 -7.7674 -7.7602 -7.7602 -7.7492 -7.7492 -7.7350 -7.7350 -7.7248 -7.7248 -6.7997 -6.7997 -6.2048 -6.2048 -3.6735 -3.6735 -3.6344 -3.6344 -0.4013 -0.4013 -0.3866 -0.3866 2.9258 2.9258 2.9857 2.9857 4.3917 4.3917 4.5045 4.5045 5.1104 5.1104 5.4914 5.4914 5.8820 5.8820 6.4600 6.4600 7.0376 7.0376 7.6921 7.6921 8.6893 8.6893 9.4040 9.4040 9.9977 9.9977 10.4075 10.4075 11.0824 11.0824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4720 0.5243 ( 5848 PWs) bands (ev): -10.3172 -10.3172 -10.3122 -10.3122 -10.2947 -10.2947 -10.2919 -10.2919 -7.8291 -7.8291 -7.7789 -7.7789 -7.7408 -7.7408 -7.7391 -7.7391 -7.7352 -7.7352 -7.7190 -7.7190 -6.5515 -6.5515 -6.3238 -6.3238 -4.1271 -4.1271 -3.6663 -3.6663 0.0051 0.0051 0.1803 0.1803 2.7107 2.7107 3.3515 3.3515 3.6651 3.6651 4.3877 4.3877 5.0494 5.0494 5.4085 5.4085 5.8184 5.8184 6.6638 6.6638 7.1202 7.1202 7.5349 7.5349 9.0218 9.0218 9.4117 9.4117 10.1953 10.1953 10.2946 10.2946 10.5233 10.5233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4720 1.0486 ( 5839 PWs) bands (ev): -10.3173 -10.3173 -10.3083 -10.3083 -10.2954 -10.2954 -10.2918 -10.2918 -7.7967 -7.7967 -7.7770 -7.7770 -7.7594 -7.7594 -7.7385 -7.7385 -7.7296 -7.7296 -7.7222 -7.7222 -6.6134 -6.6134 -6.3139 -6.3139 -3.8875 -3.8875 -3.6185 -3.6185 -0.4133 -0.4133 -0.4014 -0.4014 2.4339 2.4339 3.3610 3.3610 4.3135 4.3135 4.6588 4.6588 5.3143 5.3143 5.6297 5.6297 6.3842 6.3842 6.9019 6.9019 7.2440 7.2440 7.7071 7.7071 8.3154 8.3154 9.4355 9.4355 9.9980 9.9980 10.3077 10.3077 10.8681 10.8681 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4720-0.0000 ( 5816 PWs) bands (ev): -10.3174 -10.3174 -10.3056 -10.3056 -10.2959 -10.2959 -10.2919 -10.2919 -7.7798 -7.7798 -7.7746 -7.7746 -7.7657 -7.7657 -7.7337 -7.7337 -7.7269 -7.7269 -7.7232 -7.7232 -6.7700 -6.7700 -6.1464 -6.1464 -3.7151 -3.7151 -3.6901 -3.6901 -0.7935 -0.7935 -0.5753 -0.5753 3.1418 3.1418 3.3021 3.3021 4.0020 4.0020 4.0674 4.0674 5.7528 5.7528 5.7761 5.7761 6.6398 6.6398 6.8421 6.8421 7.5126 7.5126 8.1355 8.1355 8.4904 8.4904 9.5112 9.5112 9.6417 9.6417 10.4980 10.4980 10.8647 10.8647 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3390 0.0000 ( 5810 PWs) bands (ev): -10.3180 -10.3180 -10.3127 -10.3127 -10.2948 -10.2948 -10.2917 -10.2917 -7.8388 -7.8388 -7.7800 -7.7800 -7.7391 -7.7391 -7.7365 -7.7365 -7.7263 -7.7263 -7.7166 -7.7166 -6.6887 -6.6887 -6.2195 -6.2195 -4.1076 -4.1076 -3.6128 -3.6128 0.1156 0.1156 0.1891 0.1891 3.0733 3.0733 3.1348 3.1348 3.5517 3.5517 3.7175 3.7175 5.3933 5.3933 5.6199 5.6199 5.9125 5.9125 6.5403 6.5403 6.7617 6.7617 7.2537 7.2537 9.1211 9.1211 9.4090 9.4090 10.2047 10.2047 10.4386 10.4386 10.5195 10.5195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3390 0.2622 ( 5833 PWs) bands (ev): -10.3180 -10.3180 -10.3103 -10.3103 -10.2952 -10.2952 -10.2915 -10.2915 -7.8210 -7.8210 -7.7793 -7.7793 -7.7494 -7.7494 -7.7363 -7.7363 -7.7273 -7.7273 -7.7189 -7.7189 -6.5439 -6.5439 -6.3905 -6.3905 -3.9854 -3.9854 -3.5886 -3.5886 -0.1835 -0.1835 -0.1530 -0.1530 2.3472 2.3472 3.3796 3.3796 3.8680 3.8680 4.9164 4.9164 5.1620 5.1620 5.6984 5.6984 6.3134 6.3134 6.5513 6.5513 6.9682 6.9682 7.5365 7.5365 8.4358 8.4358 9.4015 9.4015 9.8730 9.8730 10.4613 10.4613 10.8178 10.8178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3390 0.5243 ( 5828 PWs) bands (ev): -10.3180 -10.3180 -10.3062 -10.3062 -10.2955 -10.2955 -10.2919 -10.2919 -7.7895 -7.7895 -7.7783 -7.7783 -7.7674 -7.7674 -7.7325 -7.7325 -7.7237 -7.7237 -7.7213 -7.7213 -6.6422 -6.6422 -6.2632 -6.2632 -3.7685 -3.7685 -3.7124 -3.7124 -0.6760 -0.6760 -0.5343 -0.5343 2.6898 2.6898 3.0549 3.0549 4.6944 4.6944 4.7586 4.7586 5.1077 5.1077 5.7892 5.7892 6.4858 6.4858 7.2386 7.2386 7.5461 7.5461 7.7141 7.7141 8.5326 8.5326 9.3705 9.3705 9.8988 9.8988 10.2436 10.2436 10.9083 10.9083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1362 0.1311 ( 5830 PWs) bands (ev): -10.3170 -10.3170 -10.3126 -10.3126 -10.2946 -10.2946 -10.2923 -10.2923 -7.8202 -7.8202 -7.7783 -7.7783 -7.7457 -7.7457 -7.7400 -7.7400 -7.7324 -7.7324 -7.7188 -7.7188 -6.7604 -6.7604 -6.2515 -6.2515 -3.8262 -3.8262 -3.6075 -3.6075 -0.1056 -0.1056 0.1046 0.1046 2.6894 2.6894 3.5173 3.5173 3.8720 3.8720 4.1623 4.1623 4.9388 4.9388 5.4289 5.4289 5.7649 5.7649 6.0958 6.0958 6.7172 6.7172 7.0910 7.0910 9.1759 9.1759 9.4592 9.4592 10.2816 10.2816 10.5785 10.5785 11.0309 11.0309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1362 0.3932 ( 5833 PWs) bands (ev): -10.3172 -10.3172 -10.3100 -10.3100 -10.2951 -10.2951 -10.2918 -10.2918 -7.8043 -7.8043 -7.7770 -7.7770 -7.7557 -7.7557 -7.7391 -7.7391 -7.7326 -7.7326 -7.7215 -7.7215 -6.5070 -6.5070 -6.4844 -6.4844 -3.7443 -3.7443 -3.6633 -3.6633 -0.3331 -0.3331 -0.2503 -0.2503 2.4170 2.4170 3.1374 3.1374 4.4298 4.4298 5.0964 5.0964 5.2733 5.2733 5.5323 5.5323 5.9227 5.9227 6.3279 6.3279 6.8918 6.8918 7.5528 7.5528 8.5829 8.5829 9.1362 9.1362 10.0930 10.0930 10.4475 10.4475 11.1737 11.1737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1362 0.6554 ( 5839 PWs) bands (ev): -10.3173 -10.3173 -10.3083 -10.3083 -10.2954 -10.2954 -10.2918 -10.2918 -7.7967 -7.7967 -7.7770 -7.7770 -7.7594 -7.7594 -7.7385 -7.7385 -7.7296 -7.7296 -7.7222 -7.7222 -6.6134 -6.6134 -6.3139 -6.3139 -3.8875 -3.8875 -3.6185 -3.6185 -0.4133 -0.4133 -0.4014 -0.4014 2.4338 2.4338 3.3610 3.3610 4.3135 4.3135 4.6588 4.6588 5.3144 5.3144 5.6297 5.6297 6.3842 6.3842 6.9018 6.9018 7.2440 7.2440 7.7070 7.7070 8.3154 8.3154 9.4355 9.4355 9.9980 9.9980 10.3077 10.3077 10.8681 10.8681 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2160 ev ! total energy = -353.43132380 Ry Harris-Foulkes estimate = -353.43132380 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.67400686 Ry hartree contribution = 72.04503939 Ry xc contribution = -90.31869124 Ry ewald contribution = -250.48366377 Ry smearing contrib. (-TS) = -0.00000131 Ry convergence has been achieved in 8 iterations Writing output data file PbSe2.save init_run : 2.62s CPU 2.72s WALL ( 1 calls) electrons : 60.17s CPU 60.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.03s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 51.36s CPU 52.06s WALL ( 9 calls) sum_band : 8.40s CPU 8.48s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.36s CPU 0.37s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 741 calls) cegterg : 49.75s CPU 50.31s WALL ( 351 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.91s WALL ( 351 calls) addusdens : 0.22s CPU 0.22s WALL ( 9 calls) Called by *egterg: h_psi : 36.83s CPU 37.33s WALL ( 1385 calls) s_psi : 1.25s CPU 1.27s WALL ( 1385 calls) g_psi : 0.06s CPU 0.07s WALL ( 995 calls) cdiaghg : 8.81s CPU 8.71s WALL ( 1307 calls) cegterg:over : 1.50s CPU 1.53s WALL ( 995 calls) cegterg:upda : 1.12s CPU 1.23s WALL ( 995 calls) cegterg:last : 0.49s CPU 0.45s WALL ( 351 calls) cdiaghg:chol : 0.51s CPU 0.52s WALL ( 1307 calls) cdiaghg:inve : 0.29s CPU 0.32s WALL ( 1307 calls) cdiaghg:para : 0.47s CPU 0.52s WALL ( 2614 calls) Called by h_psi: h_psi:vloc : 33.61s CPU 34.08s WALL ( 1385 calls) h_psi:vnl : 3.06s CPU 3.11s WALL ( 1385 calls) add_vuspsi : 1.38s CPU 1.46s WALL ( 1385 calls) General routines calbec : 2.19s CPU 2.18s WALL ( 1736 calls) fft : 0.09s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 37.99s CPU 38.58s WALL ( 275504 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 13.54s CPU 13.69s WALL ( 275849 calls) PWSCF : 1m 6.52s CPU 1m 9.30s WALL This run was terminated on: 21: 5: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=