Program PWSCF v.5.1.1 starts on 21Jul2015 at 5: 0:46 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 17 5 1782 461 78 Max 43 18 7 1789 486 80 Sum 2055 859 261 85753 22779 3787 bravais-lattice index = 14 lattice parameter (alat) = 7.8974 a.u. unit-cell volume = 598.4058 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.897392 celldm(2)= 1.000000 celldm(3)= 1.220831 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.098355 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.098355 0.995151 0.000000 ) a(3) = ( 0.000000 0.000000 1.220831 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.098834 -0.000000 ) b(2) = ( 0.000000 1.004872 -0.000000 ) b(3) = ( 0.000000 0.000000 0.819114 ) PseudoPot. # 1 for Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Te 6.00 127.60000 Te( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6104156 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6104156 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1638228), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3276456), wk = 0.0111111 k( 4) = ( 0.0000000 0.1674787 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1674787 0.1638228), wk = 0.0222222 k( 6) = ( 0.0000000 0.1674787 0.3276456), wk = 0.0222222 k( 7) = ( 0.0000000 0.3349574 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3349574 0.1638228), wk = 0.0222222 k( 9) = ( 0.0000000 0.3349574 0.3276456), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5024361 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5024361 0.1638228), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5024361 0.3276456), wk = 0.0111111 k( 13) = ( 0.1666667 0.0164724 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.0164724 0.1638228), wk = 0.0222222 k( 15) = ( 0.1666667 0.0164724 0.3276456), wk = 0.0222222 k( 16) = ( 0.1666667 0.1839511 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1839511 0.1638228), wk = 0.0222222 k( 18) = ( 0.1666667 0.1839511 0.3276456), wk = 0.0222222 k( 19) = ( 0.1666667 0.3514298 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3514298 0.1638228), wk = 0.0222222 k( 21) = ( 0.1666667 0.3514298 0.3276456), wk = 0.0222222 k( 22) = ( 0.1666667 -0.4859638 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.4859638 0.1638228), wk = 0.0222222 k( 24) = ( 0.1666667 -0.4859638 0.3276456), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3184851 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3184851 0.1638228), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3184851 0.3276456), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1510064 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1510064 0.1638228), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1510064 0.3276456), wk = 0.0222222 k( 31) = ( 0.3333333 0.0329447 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.0329447 0.1638228), wk = 0.0222222 k( 33) = ( 0.3333333 0.0329447 0.3276456), wk = 0.0222222 k( 34) = ( 0.3333333 0.2004234 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.2004234 0.1638228), wk = 0.0222222 k( 36) = ( 0.3333333 0.2004234 0.3276456), wk = 0.0222222 k( 37) = ( 0.3333333 0.3679021 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3679021 0.1638228), wk = 0.0222222 k( 39) = ( 0.3333333 0.3679021 0.3276456), wk = 0.0222222 k( 40) = ( 0.3333333 -0.4694914 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.4694914 0.1638228), wk = 0.0222222 k( 42) = ( 0.3333333 -0.4694914 0.3276456), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3020127 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3020127 0.1638228), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3020127 0.3276456), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1345340 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1345340 0.1638228), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1345340 0.3276456), wk = 0.0222222 k( 49) = ( -0.5000000 -0.0494171 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.0494171 0.1638228), wk = 0.0111111 k( 51) = ( -0.5000000 -0.0494171 0.3276456), wk = 0.0111111 k( 52) = ( -0.5000000 0.1180616 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1180616 0.1638228), wk = 0.0222222 k( 54) = ( -0.5000000 0.1180616 0.3276456), wk = 0.0222222 k( 55) = ( -0.5000000 0.2855403 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.2855403 0.1638228), wk = 0.0222222 k( 57) = ( -0.5000000 0.2855403 0.3276456), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5518532 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5518532 0.1638228), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5518532 0.3276456), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 85753 G-vectors FFT dimensions: ( 54, 54, 64) Smooth grid: 22779 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 128, 44) NL pseudopotentials 0.13 Mb ( 64, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1784) G-vector shells 0.01 Mb ( 902) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 128, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 35.99941, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 54.9 secs per-process dynamical memory: 38.9 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 4.5 total cpu time spent up to now is 86.2 secs total energy = -256.32525888 Ry Harris-Foulkes estimate = -256.36076839 Ry estimated scf accuracy < 0.08440115 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 1.9 total cpu time spent up to now is 95.1 secs total energy = -256.33303056 Ry Harris-Foulkes estimate = -256.33557696 Ry estimated scf accuracy < 0.00845611 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 4.4 total cpu time spent up to now is 111.3 secs total energy = -256.33613969 Ry Harris-Foulkes estimate = -256.33675381 Ry estimated scf accuracy < 0.00290458 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.07E-06, avg # of iterations = 1.0 total cpu time spent up to now is 118.8 secs total energy = -256.33612762 Ry Harris-Foulkes estimate = -256.33630539 Ry estimated scf accuracy < 0.00118780 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 1.1 total cpu time spent up to now is 126.5 secs total energy = -256.33619691 Ry Harris-Foulkes estimate = -256.33621377 Ry estimated scf accuracy < 0.00003050 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-08, avg # of iterations = 4.7 total cpu time spent up to now is 143.7 secs total energy = -256.33626026 Ry Harris-Foulkes estimate = -256.33626765 Ry estimated scf accuracy < 0.00002155 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 151.1 secs total energy = -256.33625634 Ry Harris-Foulkes estimate = -256.33626086 Ry estimated scf accuracy < 0.00000808 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 4.0 total cpu time spent up to now is 163.9 secs total energy = -256.33625837 Ry Harris-Foulkes estimate = -256.33625875 Ry estimated scf accuracy < 0.00000055 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 4.0 total cpu time spent up to now is 179.2 secs total energy = -256.33625843 Ry Harris-Foulkes estimate = -256.33625906 Ry estimated scf accuracy < 0.00000107 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.4 total cpu time spent up to now is 189.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2819 PWs) bands (ev): -1.7808 -1.7808 0.8039 0.8039 3.4777 3.4777 3.5934 3.5934 3.6291 3.6291 4.1684 4.1684 4.9113 4.9113 5.2511 5.2511 5.4700 5.4700 5.5566 5.5566 5.6099 5.6099 6.6128 6.6128 6.6886 6.6886 8.2388 8.2388 8.8864 8.8864 9.4728 9.4728 9.8203 9.8203 12.2134 12.2134 13.0355 13.0355 13.4833 13.4833 16.3435 16.3435 17.2153 17.2153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1638 ( 2838 PWs) bands (ev): -1.5733 -1.5733 0.5154 0.5154 3.4651 3.4651 3.6089 3.6089 3.6366 3.6366 4.0281 4.0281 4.9921 4.9921 5.2377 5.2377 5.3805 5.3805 5.5658 5.5658 5.6354 5.6354 5.8092 5.8092 7.5330 7.5330 8.3746 8.3746 9.4722 9.4722 9.5557 9.5557 10.1960 10.1960 11.0382 11.0382 12.0594 12.0594 14.1939 14.1939 17.1451 17.1451 17.5738 17.5738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3276 ( 2856 PWs) bands (ev): -0.9937 -0.9937 -0.1964 -0.1964 3.4672 3.4672 3.6056 3.6056 3.6266 3.6266 3.6620 3.6620 5.0708 5.0708 5.1696 5.1696 5.3765 5.3765 5.4707 5.4707 5.7709 5.7709 5.9076 5.9076 8.1379 8.1379 8.7489 8.7489 9.3860 9.3860 9.5206 9.5206 9.7324 9.7324 10.2970 10.2970 12.8460 12.8460 14.7729 14.7729 17.0183 17.0183 17.2332 17.2333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1675-0.0000 ( 2824 PWs) bands (ev): -1.5764 -1.5764 0.8547 0.8547 3.4441 3.4441 3.5555 3.5555 3.6206 3.6206 4.0713 4.0713 4.8032 4.8032 5.2340 5.2340 5.3399 5.3399 5.5124 5.5124 5.5692 5.5692 6.2428 6.2428 7.0802 7.0802 7.1288 7.1288 8.9081 8.9081 10.1250 10.1250 10.6768 10.6768 12.3751 12.3751 12.8022 12.8022 13.9093 13.9093 15.8862 15.8862 16.6984 16.6984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1675 0.1638 ( 2850 PWs) bands (ev): -1.3741 -1.3741 0.6069 0.6069 3.4226 3.4226 3.5578 3.5578 3.6327 3.6327 3.9522 3.9522 4.8464 4.8464 5.1986 5.1986 5.2660 5.2660 5.5290 5.5290 5.6373 5.6373 5.9366 5.9366 6.6417 6.6417 7.9593 7.9593 9.5339 9.5339 9.8974 9.8974 10.4030 10.4030 11.9674 11.9674 12.9272 12.9272 13.8821 13.8821 16.5053 16.5053 17.1761 17.1761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1675 0.3276 ( 2856 PWs) bands (ev): -0.8111 -0.8111 -0.0473 -0.0473 3.4328 3.4328 3.5345 3.5345 3.6116 3.6116 3.6910 3.6910 4.9016 4.9016 5.1143 5.1143 5.3227 5.3227 5.4671 5.4671 5.7164 5.7164 5.8904 5.8904 6.9616 6.9616 7.8083 7.8083 9.2542 9.2542 9.8253 9.8253 11.1445 11.1445 11.5749 11.5749 13.1081 13.1081 14.6852 14.6852 16.3185 16.3185 17.1136 17.1136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3350-0.0000 ( 2843 PWs) bands (ev): -1.0320 -1.0320 0.8277 0.8277 3.3727 3.3727 3.4913 3.4913 3.5413 3.5413 3.7997 3.7997 4.5218 4.5218 5.0491 5.0491 5.2979 5.2979 5.3718 5.3718 5.4515 5.4515 5.8298 5.8298 6.2334 6.2334 8.1670 8.1670 9.0282 9.0282 10.6714 10.6714 11.1035 11.1035 11.5054 11.5054 13.8345 13.8345 14.3905 14.3905 15.4461 15.4461 16.5249 16.5249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3350 0.1638 ( 2851 PWs) bands (ev): -0.8496 -0.8496 0.7241 0.7241 3.3193 3.3193 3.4451 3.4451 3.5582 3.5582 3.7641 3.7641 4.4093 4.4093 4.9630 4.9630 5.2214 5.2214 5.4036 5.4036 5.5208 5.5208 5.8671 5.8671 6.2870 6.2870 7.4293 7.4293 9.5192 9.5192 10.3564 10.3564 11.5090 11.5090 12.5065 12.5065 13.8638 13.8638 14.2091 14.2091 15.4772 15.4772 16.2297 16.2297 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 0.9791 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3350 0.3276 ( 2853 PWs) bands (ev): -0.3494 -0.3494 0.2899 0.2899 3.3226 3.3226 3.4286 3.4286 3.5503 3.5503 3.6804 3.6804 4.4128 4.4128 4.7761 4.7761 5.2623 5.2623 5.4211 5.4211 5.5462 5.5462 5.7307 5.7307 6.2671 6.2671 6.6856 6.6856 10.0503 10.0503 10.8470 10.8470 11.7216 11.7216 12.7105 12.7105 13.8757 13.8757 14.7153 14.7153 15.4103 15.4103 16.3896 16.3896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5024 0.0000 ( 2862 PWs) bands (ev): -0.5864 -0.5864 0.6106 0.6106 3.3621 3.3621 3.3765 3.3765 3.4693 3.4693 3.6814 3.6814 4.5298 4.5298 4.8233 4.8233 5.2537 5.2537 5.3811 5.3811 5.4179 5.4179 5.6299 5.6299 6.0458 6.0458 9.0314 9.0314 9.3464 9.3464 9.7715 9.7715 10.9026 10.9026 12.5389 12.5389 13.2997 13.2997 13.9408 13.9408 15.9105 15.9105 17.0628 17.0629 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 0.8128 0.8128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5024 0.1638 ( 2864 PWs) bands (ev): -0.4346 -0.4346 0.6431 0.6431 3.2453 3.2453 3.3792 3.3792 3.4240 3.4240 3.6836 3.6836 4.2220 4.2220 4.8256 4.8256 5.1907 5.1907 5.3480 5.3480 5.4755 5.4755 5.8386 5.8386 6.2185 6.2185 7.3308 7.3308 9.5839 9.5839 10.7309 10.7309 12.0873 12.0873 12.4674 12.4674 13.8695 13.8695 14.4020 14.4020 15.2470 15.2470 15.5414 15.5414 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5024 0.3276 ( 2850 PWs) bands (ev): -0.0201 -0.0201 0.4659 0.4659 3.2037 3.2037 3.3756 3.3756 3.4589 3.4589 3.6411 3.6411 4.1439 4.1439 4.4506 4.4506 5.2432 5.2432 5.3702 5.3702 5.4940 5.4940 5.6338 5.6338 6.2618 6.2618 6.3904 6.3904 10.7282 10.7282 11.2887 11.2887 11.8369 11.8369 12.5511 12.5511 14.5907 14.5907 15.0421 15.0421 15.3850 15.3850 15.8515 15.8515 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 0.6387 0.6387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0165-0.0000 ( 2824 PWs) bands (ev): -1.5764 -1.5764 0.8547 0.8547 3.4441 3.4441 3.5555 3.5555 3.6206 3.6206 4.0713 4.0713 4.8032 4.8032 5.2340 5.2340 5.3399 5.3399 5.5124 5.5124 5.5692 5.5692 6.2428 6.2428 7.0802 7.0802 7.1288 7.1288 8.9081 8.9081 10.1250 10.1250 10.6768 10.6768 12.3751 12.3751 12.8022 12.8022 13.9093 13.9093 15.8862 15.8862 16.6984 16.6984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0165 0.1638 ( 2850 PWs) bands (ev): -1.3741 -1.3741 0.6069 0.6069 3.4226 3.4226 3.5578 3.5578 3.6327 3.6327 3.9522 3.9522 4.8464 4.8464 5.1986 5.1986 5.2660 5.2660 5.5290 5.5290 5.6373 5.6373 5.9366 5.9366 6.6417 6.6417 7.9593 7.9593 9.5339 9.5339 9.8974 9.8974 10.4030 10.4030 11.9674 11.9674 12.9272 12.9272 13.8821 13.8821 16.5053 16.5053 17.1761 17.1761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0165 0.3276 ( 2856 PWs) bands (ev): -0.8111 -0.8111 -0.0473 -0.0473 3.4328 3.4328 3.5345 3.5345 3.6116 3.6116 3.6910 3.6910 4.9016 4.9016 5.1143 5.1143 5.3227 5.3227 5.4671 5.4671 5.7164 5.7164 5.8904 5.8904 6.9616 6.9616 7.8083 7.8083 9.2542 9.2542 9.8253 9.8253 11.1445 11.1445 11.5749 11.5749 13.1081 13.1081 14.6852 14.6852 16.3185 16.3185 17.1136 17.1136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1840-0.0000 ( 2849 PWs) bands (ev): -1.3500 -1.3500 0.9794 0.9794 3.4182 3.4182 3.4898 3.4898 3.6010 3.6010 3.9964 3.9964 4.7132 4.7132 5.1079 5.1079 5.3572 5.3572 5.4269 5.4269 5.5113 5.5113 5.9048 5.9048 6.6791 6.6791 7.3520 7.3520 8.0084 8.0084 10.6090 10.6090 11.3241 11.3241 12.7834 12.7834 14.0405 14.0405 14.3438 14.3438 15.1051 15.1051 15.5421 15.5421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1840 0.1638 ( 2841 PWs) bands (ev): -1.1487 -1.1487 0.7486 0.7486 3.4149 3.4149 3.4895 3.4895 3.6142 3.6142 3.9190 3.9190 4.7406 4.7406 5.0042 5.0042 5.2318 5.2318 5.4465 5.4465 5.6293 5.6293 5.8524 5.8524 6.6518 6.6518 6.8294 6.8294 9.6346 9.6346 9.9331 9.9331 10.4306 10.4306 13.0831 13.0831 13.8456 13.8456 14.7002 14.7002 15.8022 15.8022 16.5378 16.5378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1840 0.3276 ( 2861 PWs) bands (ev): -0.5935 -0.5935 0.1407 0.1407 3.4053 3.4053 3.4537 3.4537 3.5771 3.5771 3.7050 3.7050 4.6413 4.6413 5.1165 5.1165 5.2283 5.2283 5.3791 5.3791 5.6566 5.6566 5.8502 5.8502 6.9610 6.9610 7.2967 7.2967 8.5071 8.5071 8.9732 8.9732 12.0513 12.0513 13.0971 13.0971 14.3526 14.3526 15.3124 15.3124 16.5048 16.5048 16.9390 16.9390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3514-0.0000 ( 2861 PWs) bands (ev): -0.8587 -0.8587 0.9052 0.9052 3.3976 3.3976 3.4451 3.4451 3.5171 3.5171 3.8250 3.8250 4.5542 4.5542 4.8787 4.8787 5.2532 5.2532 5.4036 5.4036 5.4624 5.4624 5.7913 5.7913 6.2534 6.2534 8.1680 8.1680 8.2613 8.2613 10.0570 10.0570 11.5038 11.5038 11.7885 11.7885 13.3418 13.3418 14.9421 14.9421 15.4248 15.4248 16.3494 16.3494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3514 0.1638 ( 2850 PWs) bands (ev): -0.6766 -0.6766 0.7934 0.7934 3.3762 3.3762 3.4177 3.4177 3.5362 3.5362 3.8097 3.8097 4.4886 4.4886 4.7837 4.7837 5.1992 5.1992 5.3556 5.3556 5.5890 5.5890 5.8722 5.8722 6.2166 6.2166 7.1796 7.1796 8.9500 8.9500 10.1997 10.1997 10.8434 10.8434 12.4658 12.4658 13.8646 13.8646 15.1005 15.1005 16.1350 16.1350 16.5933 16.5933 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3514 0.3276 ( 2849 PWs) bands (ev): -0.1893 -0.1893 0.4003 0.4003 3.3128 3.3128 3.4048 3.4048 3.5396 3.5396 3.7156 3.7156 4.3684 4.3684 4.7738 4.7738 5.2399 5.2399 5.3830 5.3830 5.5916 5.5916 5.7837 5.7837 6.3342 6.3342 6.9453 6.9453 8.3795 8.3795 9.4155 9.4155 12.2419 12.2419 12.9520 12.9520 15.0992 15.0992 15.4500 15.4500 15.9978 15.9978 16.4502 16.4502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4860 0.0000 ( 2855 PWs) bands (ev): -0.5420 -0.5420 0.5927 0.5927 3.3954 3.3954 3.4776 3.4776 3.5595 3.5595 3.7376 3.7376 4.5542 4.5542 4.9672 4.9672 5.1736 5.1736 5.4056 5.4056 5.4628 5.4628 5.8254 5.8254 6.1294 6.1294 8.8683 8.8683 9.2060 9.2060 9.8347 9.8347 10.1814 10.1814 10.7089 10.7089 13.1735 13.1735 14.8185 14.8185 15.3982 15.3982 15.9967 15.9967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4860 0.1638 ( 2848 PWs) bands (ev): -0.3983 -0.3983 0.6028 0.6028 3.3089 3.3089 3.4616 3.4616 3.5534 3.5534 3.7481 3.7481 4.3509 4.3509 4.9591 4.9591 5.1523 5.1523 5.3840 5.3840 5.5501 5.5501 5.8949 5.8949 6.2618 6.2618 7.4550 7.4550 8.8580 8.8580 10.5029 10.5029 10.6417 10.6417 11.8542 11.8542 12.9972 12.9972 14.5114 14.5114 15.4590 15.4590 16.3831 16.3831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4860 0.3276 ( 2850 PWs) bands (ev): -0.0135 -0.0135 0.4245 0.4245 3.2949 3.2949 3.4432 3.4432 3.5956 3.5956 3.7261 3.7261 4.3253 4.3253 4.6354 4.6354 5.2498 5.2498 5.4150 5.4150 5.5488 5.5488 5.7282 5.7282 6.2411 6.2411 6.4813 6.4813 9.2459 9.2459 10.3289 10.3289 11.4170 11.4170 11.6158 11.6158 13.8288 13.8288 14.8621 14.8621 16.1523 16.1523 16.6115 16.6115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3185 0.0000 ( 2842 PWs) bands (ev): -0.9611 -0.9611 0.6618 0.6618 3.3818 3.3818 3.5284 3.5284 3.6218 3.6218 3.9876 3.9876 4.6768 4.6768 4.9800 4.9800 5.2611 5.2611 5.4411 5.4411 5.5567 5.5567 6.0554 6.0554 6.5589 6.5589 8.5877 8.5877 8.8502 8.8502 9.6840 9.6840 10.4531 10.4531 10.7366 10.7366 12.8178 12.8178 14.1049 14.1049 15.0361 15.0361 17.2337 17.2337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3185 0.1638 ( 2847 PWs) bands (ev): -0.7960 -0.7960 0.5940 0.5940 3.3017 3.3017 3.4963 3.4963 3.6309 3.6309 3.8914 3.8914 4.5328 4.5328 5.1462 5.1462 5.2198 5.2198 5.4565 5.4565 5.6244 5.6244 6.0402 6.0402 6.5359 6.5359 7.7911 7.7911 8.8626 8.8626 9.6794 9.6794 10.5451 10.5451 11.5290 11.5290 13.6190 13.6190 14.0573 14.0573 14.7972 14.7972 16.4251 16.4251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3185 0.3276 ( 2859 PWs) bands (ev): -0.3430 -0.3430 0.2312 0.2312 3.3319 3.3319 3.5061 3.5061 3.6247 3.6247 3.7780 3.7780 4.5700 4.5700 4.8932 4.8932 5.3363 5.3363 5.4706 5.4706 5.6992 5.6992 5.8955 5.8955 6.4025 6.4025 6.7895 6.7895 9.3950 9.3950 10.0640 10.0640 10.8068 10.8068 11.8773 11.8773 13.0471 13.0471 14.1362 14.1362 15.7820 15.7820 17.0055 17.0055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1510-0.0000 ( 2824 PWs) bands (ev): -1.4313 -1.4313 0.7613 0.7613 3.4185 3.4185 3.5666 3.5666 3.6180 3.6180 4.0937 4.0937 4.8076 4.8076 5.0767 5.0767 5.2586 5.2586 5.4966 5.4966 5.6496 5.6496 6.4844 6.4844 7.2721 7.2721 7.6056 7.6056 8.3287 8.3287 10.1116 10.1116 10.9676 10.9676 11.4156 11.4156 11.8592 11.8592 14.2494 14.2494 15.4730 15.4730 17.8740 17.8740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1510 0.1638 ( 2847 PWs) bands (ev): -1.2402 -1.2402 0.5735 0.5735 3.3623 3.3623 3.5574 3.5574 3.6304 3.6304 3.9491 3.9491 4.7393 4.7393 5.2233 5.2233 5.2802 5.2802 5.4996 5.4996 5.6669 5.6669 6.1940 6.1940 6.8435 6.8435 8.4374 8.4374 8.6901 8.6901 9.5879 9.5879 10.2200 10.2200 11.5487 11.5487 13.1322 13.1322 14.1854 14.1854 15.6464 15.6464 16.7736 16.7736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1510 0.3276 ( 2862 PWs) bands (ev): -0.7097 -0.7097 0.0015 0.0015 3.3896 3.3896 3.5565 3.5565 3.6238 3.6238 3.7249 3.7249 4.8184 4.8184 5.0315 5.0315 5.3786 5.3786 5.4985 5.4985 5.7550 5.7550 5.9523 5.9523 7.0571 7.0571 7.8396 7.8396 8.8571 8.8571 9.4494 9.4494 10.9858 10.9858 12.1084 12.1084 12.9547 12.9547 13.9608 13.9608 15.5811 15.5811 17.5285 17.5285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0329-0.0000 ( 2843 PWs) bands (ev): -1.0320 -1.0320 0.8277 0.8277 3.3727 3.3727 3.4913 3.4913 3.5413 3.5413 3.7997 3.7997 4.5218 4.5218 5.0491 5.0491 5.2979 5.2979 5.3718 5.3718 5.4515 5.4515 5.8298 5.8298 6.2334 6.2334 8.1670 8.1670 9.0282 9.0282 10.6714 10.6714 11.1035 11.1035 11.5054 11.5054 13.8345 13.8345 14.3905 14.3905 15.4461 15.4461 16.5249 16.5249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0329 0.1638 ( 2851 PWs) bands (ev): -0.8496 -0.8496 0.7241 0.7241 3.3193 3.3193 3.4451 3.4451 3.5582 3.5582 3.7641 3.7641 4.4093 4.4093 4.9630 4.9630 5.2214 5.2214 5.4036 5.4036 5.5208 5.5208 5.8671 5.8671 6.2870 6.2870 7.4293 7.4293 9.5192 9.5192 10.3564 10.3564 11.5090 11.5090 12.5065 12.5065 13.8638 13.8638 14.2091 14.2091 15.4772 15.4772 16.2297 16.2297 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 0.9791 0.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0329 0.3276 ( 2853 PWs) bands (ev): -0.3494 -0.3494 0.2899 0.2899 3.3226 3.3226 3.4286 3.4286 3.5503 3.5503 3.6804 3.6804 4.4128 4.4128 4.7761 4.7761 5.2623 5.2623 5.4211 5.4211 5.5462 5.5462 5.7307 5.7307 6.2671 6.2671 6.6856 6.6856 10.0503 10.0503 10.8470 10.8470 11.7216 11.7216 12.7105 12.7105 13.8757 13.8757 14.7153 14.7153 15.4103 15.4103 16.3896 16.3896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2004-0.0000 ( 2861 PWs) bands (ev): -0.8587 -0.8587 0.9052 0.9052 3.3976 3.3976 3.4451 3.4451 3.5171 3.5171 3.8250 3.8250 4.5542 4.5542 4.8787 4.8787 5.2532 5.2532 5.4036 5.4036 5.4624 5.4624 5.7913 5.7913 6.2534 6.2534 8.1680 8.1680 8.2613 8.2613 10.0570 10.0570 11.5038 11.5038 11.7885 11.7885 13.3418 13.3418 14.9421 14.9421 15.4248 15.4248 16.3494 16.3494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2004 0.1638 ( 2850 PWs) bands (ev): -0.6766 -0.6766 0.7934 0.7934 3.3762 3.3762 3.4177 3.4177 3.5362 3.5362 3.8097 3.8097 4.4886 4.4886 4.7837 4.7837 5.1992 5.1992 5.3556 5.3556 5.5890 5.5890 5.8722 5.8722 6.2166 6.2166 7.1796 7.1796 8.9500 8.9500 10.1997 10.1997 10.8434 10.8434 12.4658 12.4658 13.8646 13.8646 15.1005 15.1005 16.1350 16.1350 16.5933 16.5933 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2004 0.3276 ( 2849 PWs) bands (ev): -0.1893 -0.1893 0.4003 0.4003 3.3128 3.3128 3.4048 3.4048 3.5396 3.5396 3.7156 3.7156 4.3684 4.3684 4.7738 4.7738 5.2399 5.2399 5.3830 5.3830 5.5916 5.5916 5.7837 5.7837 6.3342 6.3342 6.9453 6.9453 8.3795 8.3795 9.4155 9.4155 12.2419 12.2419 12.9520 12.9520 15.0992 15.0992 15.4500 15.4500 15.9978 15.9978 16.4502 16.4502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3679-0.0000 ( 2847 PWs) bands (ev): -0.5717 -0.5717 0.7737 0.7737 3.4613 3.4613 3.5313 3.5313 3.6132 3.6132 3.9428 3.9428 4.5048 4.5048 4.9612 4.9612 5.1858 5.1858 5.4372 5.4372 5.5838 5.5838 5.8412 5.8412 6.2850 6.2850 7.8846 7.8846 8.5124 8.5124 9.4007 9.4007 10.8648 10.8648 11.1668 11.1668 11.8080 11.8080 13.8814 13.8814 14.6764 14.6764 17.9523 17.9523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3679 0.1638 ( 2858 PWs) bands (ev): -0.4116 -0.4116 0.6920 0.6920 3.4474 3.4474 3.4936 3.4936 3.6527 3.6527 3.9502 3.9502 4.5755 4.5755 4.9031 4.9031 5.1943 5.1943 5.4369 5.4369 5.6562 5.6562 5.9208 5.9208 6.2865 6.2865 6.7615 6.7615 8.7972 8.7972 9.5908 9.5908 10.3521 10.3521 10.6252 10.6252 13.2855 13.2855 14.0530 14.0530 15.5381 15.5381 18.3693 18.3693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3679 0.3276 ( 2857 PWs) bands (ev): -0.0062 -0.0062 0.4277 0.4277 3.3766 3.3766 3.4352 3.4352 3.7000 3.7000 3.8876 3.8876 4.5183 4.5183 4.9176 4.9176 5.3250 5.3250 5.4886 5.4886 5.6640 5.6640 5.8858 5.8858 6.6345 6.6345 6.7773 6.7773 7.5545 7.5545 7.9868 7.9868 11.0153 11.0153 11.4862 11.4862 14.2883 14.2883 14.8667 14.8667 17.2753 17.2753 18.0881 18.0881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4695 0.0000 ( 2854 PWs) bands (ev): -0.4353 -0.4353 0.5191 0.5191 3.4671 3.4671 3.5461 3.5461 3.7974 3.7974 4.0913 4.0913 4.6439 4.6439 5.1098 5.1098 5.2664 5.2664 5.4717 5.4717 5.6349 5.6349 5.9824 5.9824 6.3733 6.3733 8.0988 8.0988 8.5123 8.5123 9.0214 9.0214 9.8426 9.8426 10.8303 10.8303 11.3007 11.3007 12.9592 12.9592 14.6002 14.6002 17.7614 17.7614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4695 0.1638 ( 2848 PWs) bands (ev): -0.3082 -0.3082 0.4945 0.4945 3.4227 3.4227 3.5379 3.5379 3.8476 3.8476 4.0676 4.0676 4.6669 4.6669 5.0878 5.0878 5.2908 5.2908 5.4840 5.4840 5.7075 5.7075 6.0203 6.0203 6.4432 6.4432 7.4606 7.4606 8.0435 8.0435 8.5792 8.5792 10.0604 10.0604 10.5033 10.5033 12.1885 12.1885 13.1556 13.1556 16.0297 16.0297 18.2579 18.2579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4695 0.3276 ( 2846 PWs) bands (ev): 0.0102 0.0102 0.3379 0.3379 3.3838 3.3838 3.4838 3.4838 3.9576 3.9576 4.0283 4.0283 4.7642 4.7642 4.9920 4.9920 5.4159 5.4159 5.5711 5.5711 5.7855 5.7855 6.0033 6.0033 6.3562 6.3562 6.7421 6.7421 7.6102 7.6102 8.6455 8.6455 9.2190 9.2190 9.9400 9.9400 13.7482 13.7482 14.7770 14.7770 17.6207 17.6207 18.8691 18.8691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3020-0.0000 ( 2838 PWs) bands (ev): -0.6714 -0.6714 0.5070 0.5070 3.4186 3.4186 3.5522 3.5522 3.6833 3.6833 4.2098 4.2098 4.7019 4.7019 5.0610 5.0610 5.2876 5.2876 5.4813 5.4813 5.7635 5.7635 6.3775 6.3775 6.9359 6.9359 7.0469 7.0469 9.1765 9.1765 9.4002 9.4002 9.8285 9.8285 10.5279 10.5279 11.0865 11.0865 13.3574 13.3574 15.9118 15.9118 16.6038 16.6038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3020 0.1638 ( 2851 PWs) bands (ev): -0.5362 -0.5362 0.4834 0.4834 3.3518 3.3518 3.5348 3.5348 3.7160 3.7160 4.0719 4.0719 4.6611 4.6611 5.1448 5.1448 5.3306 5.3306 5.4980 5.4980 5.7651 5.7651 6.3886 6.3886 6.9219 6.9219 7.3277 7.3277 8.0593 8.0593 8.7039 8.7039 9.7788 9.7788 10.9633 10.9633 12.2457 12.2457 13.3564 13.3564 16.3641 16.3641 17.5351 17.5351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3020 0.3276 ( 2836 PWs) bands (ev): -0.1720 -0.1720 0.2585 0.2585 3.3583 3.3583 3.5081 3.5081 3.8191 3.8191 3.9739 3.9739 4.6861 4.6861 4.9743 4.9743 5.3743 5.3743 5.5311 5.5311 5.8088 5.8088 6.1548 6.1548 6.7409 6.7409 7.0634 7.0634 8.0066 8.0066 8.8566 8.8566 9.1821 9.1821 10.4276 10.4276 13.1183 13.1183 14.7467 14.7467 17.5021 17.5021 18.2563 18.2563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1345-0.0000 ( 2842 PWs) bands (ev): -0.9611 -0.9611 0.6618 0.6618 3.3818 3.3818 3.5284 3.5284 3.6218 3.6218 3.9876 3.9876 4.6768 4.6768 4.9800 4.9800 5.2611 5.2611 5.4411 5.4411 5.5567 5.5567 6.0554 6.0554 6.5589 6.5589 8.5877 8.5877 8.8502 8.8502 9.6840 9.6840 10.4531 10.4531 10.7366 10.7366 12.8178 12.8178 14.1049 14.1049 15.0361 15.0361 17.2337 17.2337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1345 0.1638 ( 2847 PWs) bands (ev): -0.7960 -0.7960 0.5940 0.5940 3.3017 3.3017 3.4963 3.4963 3.6309 3.6309 3.8914 3.8914 4.5328 4.5328 5.1462 5.1462 5.2198 5.2198 5.4565 5.4565 5.6244 5.6244 6.0402 6.0402 6.5359 6.5359 7.7911 7.7911 8.8626 8.8626 9.6794 9.6794 10.5451 10.5451 11.5290 11.5290 13.6190 13.6190 14.0573 14.0573 14.7972 14.7972 16.4251 16.4251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1345 0.3276 ( 2859 PWs) bands (ev): -0.3430 -0.3430 0.2312 0.2312 3.3319 3.3319 3.5061 3.5061 3.6247 3.6247 3.7780 3.7780 4.5700 4.5700 4.8932 4.8932 5.3363 5.3363 5.4706 5.4706 5.6992 5.6992 5.8955 5.8955 6.4025 6.4025 6.7895 6.7895 9.3950 9.3950 10.0640 10.0640 10.8068 10.8068 11.8773 11.8773 13.0471 13.0471 14.1362 14.1362 15.7820 15.7820 17.0055 17.0055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0494 0.0000 ( 2862 PWs) bands (ev): -0.5864 -0.5864 0.6106 0.6106 3.3621 3.3621 3.3765 3.3765 3.4693 3.4693 3.6814 3.6814 4.5298 4.5298 4.8233 4.8233 5.2537 5.2537 5.3811 5.3811 5.4179 5.4179 5.6299 5.6299 6.0458 6.0458 9.0314 9.0314 9.3464 9.3464 9.7715 9.7715 10.9026 10.9026 12.5389 12.5389 13.2997 13.2997 13.9408 13.9408 15.9105 15.9105 17.0628 17.0628 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 0.8128 0.8128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0494 0.1638 ( 2864 PWs) bands (ev): -0.4346 -0.4346 0.6431 0.6431 3.2453 3.2453 3.3792 3.3792 3.4240 3.4240 3.6836 3.6836 4.2220 4.2220 4.8256 4.8256 5.1907 5.1907 5.3480 5.3480 5.4755 5.4755 5.8386 5.8386 6.2185 6.2185 7.3308 7.3308 9.5839 9.5839 10.7309 10.7309 12.0873 12.0873 12.4674 12.4674 13.8695 13.8695 14.4020 14.4020 15.2470 15.2470 15.5414 15.5414 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0494 0.3276 ( 2850 PWs) bands (ev): -0.0201 -0.0201 0.4659 0.4659 3.2037 3.2037 3.3756 3.3756 3.4589 3.4589 3.6411 3.6411 4.1439 4.1439 4.4506 4.4506 5.2432 5.2432 5.3702 5.3702 5.4940 5.4940 5.6338 5.6338 6.2618 6.2618 6.3904 6.3904 10.7282 10.7282 11.2887 11.2887 11.8369 11.8369 12.5511 12.5511 14.5907 14.5907 15.0421 15.0421 15.3850 15.3850 15.8515 15.8515 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 0.6387 0.6387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1181 0.0000 ( 2855 PWs) bands (ev): -0.5420 -0.5420 0.5927 0.5927 3.3954 3.3954 3.4776 3.4776 3.5595 3.5595 3.7376 3.7376 4.5542 4.5542 4.9672 4.9672 5.1736 5.1736 5.4056 5.4056 5.4628 5.4628 5.8254 5.8254 6.1294 6.1294 8.8683 8.8683 9.2060 9.2060 9.8347 9.8347 10.1814 10.1814 10.7089 10.7089 13.1735 13.1735 14.8185 14.8185 15.3982 15.3982 15.9967 15.9967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1181 0.1638 ( 2848 PWs) bands (ev): -0.3983 -0.3983 0.6028 0.6028 3.3089 3.3089 3.4616 3.4616 3.5534 3.5534 3.7481 3.7481 4.3509 4.3509 4.9591 4.9591 5.1523 5.1523 5.3840 5.3840 5.5501 5.5501 5.8949 5.8949 6.2618 6.2618 7.4550 7.4550 8.8580 8.8580 10.5029 10.5029 10.6417 10.6417 11.8542 11.8542 12.9972 12.9972 14.5114 14.5114 15.4590 15.4590 16.3831 16.3831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1181 0.3276 ( 2850 PWs) bands (ev): -0.0135 -0.0135 0.4245 0.4245 3.2949 3.2949 3.4432 3.4432 3.5956 3.5956 3.7261 3.7261 4.3253 4.3253 4.6354 4.6354 5.2498 5.2498 5.4150 5.4150 5.5488 5.5488 5.7282 5.7282 6.2411 6.2411 6.4813 6.4813 9.2459 9.2459 10.3289 10.3289 11.4170 11.4170 11.6158 11.6158 13.8288 13.8288 14.8621 14.8621 16.1523 16.1523 16.6115 16.6115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2855 0.0000 ( 2854 PWs) bands (ev): -0.4353 -0.4353 0.5191 0.5191 3.4671 3.4671 3.5461 3.5461 3.7974 3.7974 4.0913 4.0913 4.6439 4.6439 5.1098 5.1098 5.2664 5.2664 5.4717 5.4717 5.6349 5.6349 5.9824 5.9824 6.3733 6.3733 8.0988 8.0988 8.5123 8.5123 9.0214 9.0214 9.8426 9.8426 10.8303 10.8303 11.3007 11.3007 12.9592 12.9592 14.6002 14.6002 17.7614 17.7614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2855 0.1638 ( 2848 PWs) bands (ev): -0.3082 -0.3082 0.4945 0.4945 3.4227 3.4227 3.5379 3.5379 3.8476 3.8476 4.0676 4.0676 4.6669 4.6669 5.0878 5.0878 5.2908 5.2908 5.4840 5.4840 5.7075 5.7075 6.0203 6.0203 6.4432 6.4432 7.4606 7.4606 8.0435 8.0435 8.5792 8.5792 10.0604 10.0604 10.5033 10.5033 12.1885 12.1885 13.1556 13.1556 16.0297 16.0297 18.2579 18.2579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2855 0.3276 ( 2846 PWs) bands (ev): 0.0102 0.0102 0.3379 0.3379 3.3838 3.3838 3.4838 3.4838 3.9576 3.9576 4.0283 4.0283 4.7642 4.7642 4.9920 4.9920 5.4159 5.4159 5.5711 5.5711 5.7855 5.7855 6.0033 6.0033 6.3562 6.3562 6.7421 6.7421 7.6102 7.6102 8.6455 8.6455 9.2190 9.2190 9.9400 9.9400 13.7482 13.7482 14.7770 14.7770 17.6207 17.6207 18.8691 18.8691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5519 0.0000 ( 2868 PWs) bands (ev): -0.3686 -0.3686 0.4612 0.4612 3.4910 3.4910 3.5641 3.5641 4.0197 4.0197 4.1737 4.1737 4.7690 4.7690 5.1984 5.1984 5.3658 5.3658 5.7332 5.7332 5.9496 5.9496 6.2445 6.2445 6.2587 6.2587 6.5408 6.5408 8.8013 8.8013 9.0564 9.0564 9.9286 9.9286 10.0199 10.0199 11.3318 11.3318 11.9934 11.9934 13.9984 13.9984 17.2944 17.2944 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5519 0.1638 ( 2846 PWs) bands (ev): -0.2497 -0.2497 0.4237 0.4237 3.4587 3.4587 3.5566 3.5566 4.0424 4.0424 4.2572 4.2572 4.8700 4.8700 5.1521 5.1521 5.4397 5.4397 5.5979 5.5979 5.9742 5.9742 6.1991 6.1991 6.4553 6.4553 6.8120 6.8120 7.5503 7.5503 8.7100 8.7100 9.2493 9.2493 9.7450 9.7450 11.9793 11.9793 12.7799 12.7799 16.0091 16.0091 17.9383 17.9383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5519 0.3276 ( 2852 PWs) bands (ev): 0.0301 0.0301 0.2893 0.2893 3.4098 3.4098 3.4884 3.4884 4.1422 4.1422 4.2149 4.2149 5.0208 5.0208 5.0869 5.0869 5.6193 5.6193 5.8107 5.8107 6.1858 6.1858 6.2472 6.2472 6.5245 6.5245 6.8072 6.8072 7.4394 7.4394 7.6320 7.6320 7.9285 7.9285 8.6351 8.6351 14.0141 14.0141 14.4883 14.4883 18.5826 18.5826 19.4652 19.4652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5589 ev ! total energy = -256.33625867 Ry Harris-Foulkes estimate = -256.33625867 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -12.73449086 Ry hartree contribution = 38.23282459 Ry xc contribution = -97.63134391 Ry ewald contribution = -184.20319851 Ry smearing contrib. (-TS) = -0.00004998 Ry convergence has been achieved in 10 iterations Writing output data file HgTe.save init_run : 6.10s CPU 24.61s WALL ( 1 calls) electrons : 131.16s CPU 135.26s WALL ( 1 calls) Called by init_run: wfcinit : 3.36s CPU 4.36s WALL ( 1 calls) potinit : 0.61s CPU 2.92s WALL ( 1 calls) Called by electrons: c_bands : 112.42s CPU 113.53s WALL ( 11 calls) sum_band : 14.76s CPU 15.58s WALL ( 11 calls) v_of_rho : 0.32s CPU 1.30s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.30s CPU 0.86s WALL ( 11 calls) newd : 3.44s CPU 3.90s WALL ( 11 calls) mix_rho : 0.42s CPU 1.39s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.30s WALL ( 1380 calls) cegterg : 107.63s CPU 108.46s WALL ( 660 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.28s WALL ( 660 calls) addusdens : 1.26s CPU 1.32s WALL ( 11 calls) Called by *egterg: h_psi : 57.69s CPU 59.50s WALL ( 2708 calls) s_psi : 8.22s CPU 8.48s WALL ( 2708 calls) g_psi : 0.10s CPU 0.11s WALL ( 1988 calls) cdiaghg : 26.13s CPU 25.92s WALL ( 2588 calls) cegterg:over : 8.55s CPU 7.86s WALL ( 1988 calls) cegterg:upda : 0.88s CPU 1.67s WALL ( 1988 calls) cegterg:last : 0.64s CPU 0.93s WALL ( 772 calls) Called by h_psi: h_psi:vloc : 42.86s CPU 43.98s WALL ( 2708 calls) h_psi:vnl : 14.78s CPU 15.36s WALL ( 2708 calls) add_vuspsi : 5.25s CPU 6.12s WALL ( 2708 calls) General routines calbec : 12.54s CPU 11.94s WALL ( 3368 calls) fft : 1.13s CPU 2.60s WALL ( 335 calls) ffts : 0.03s CPU 0.30s WALL ( 88 calls) fftw : 47.17s CPU 47.57s WALL ( 411816 calls) interpolate : 0.21s CPU 0.49s WALL ( 88 calls) Parallel routines fft_scatter : 35.70s CPU 34.94s WALL ( 412239 calls) PWSCF : 2m26.12s CPU 3m22.31s WALL This run was terminated on: 5: 4: 4 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=