Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:44:54 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 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: 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 56 23 6 2343 617 98 Max 57 24 7 2345 632 107 Sum 2027 833 245 84393 22421 3707 bravais-lattice index = 14 lattice parameter (alat) = 7.8364 a.u. unit-cell volume = 589.4245 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.836367 celldm(2)= 1.000000 celldm(3)= 1.231062 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.100308 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.100308 0.994956 0.000000 ) a(3) = ( 0.000000 0.000000 1.231062 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.100817 -0.000000 ) b(2) = ( 0.000000 1.005069 -0.000000 ) b(3) = ( 0.000000 0.000000 0.812307 ) PseudoPot. # 1 for Hg read from file: /users/gautes/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: /users/gautes/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 ) ( -0.6155308 ) 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 ) ( -0.6155308 ) 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= 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 0.1624614), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3249228), wk = 0.0111111 k( 4) = ( 0.0000000 0.1675115 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1675115 0.1624614), wk = 0.0222222 k( 6) = ( 0.0000000 0.1675115 0.3249228), wk = 0.0222222 k( 7) = ( 0.0000000 0.3350230 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3350230 0.1624614), wk = 0.0222222 k( 9) = ( 0.0000000 0.3350230 0.3249228), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5025346 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5025346 0.1624614), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5025346 0.3249228), wk = 0.0111111 k( 13) = ( 0.1666667 0.0168028 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.0168028 0.1624614), wk = 0.0222222 k( 15) = ( 0.1666667 0.0168028 0.3249228), wk = 0.0222222 k( 16) = ( 0.1666667 0.1843143 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1843143 0.1624614), wk = 0.0222222 k( 18) = ( 0.1666667 0.1843143 0.3249228), wk = 0.0222222 k( 19) = ( 0.1666667 0.3518258 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3518258 0.1624614), wk = 0.0222222 k( 21) = ( 0.1666667 0.3518258 0.3249228), wk = 0.0222222 k( 22) = ( 0.1666667 -0.4857318 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.4857318 0.1624614), wk = 0.0222222 k( 24) = ( 0.1666667 -0.4857318 0.3249228), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3182203 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3182203 0.1624614), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3182203 0.3249228), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1507088 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1507088 0.1624614), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1507088 0.3249228), wk = 0.0222222 k( 31) = ( 0.3333333 0.0336055 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.0336055 0.1624614), wk = 0.0222222 k( 33) = ( 0.3333333 0.0336055 0.3249228), wk = 0.0222222 k( 34) = ( 0.3333333 0.2011171 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.2011171 0.1624614), wk = 0.0222222 k( 36) = ( 0.3333333 0.2011171 0.3249228), wk = 0.0222222 k( 37) = ( 0.3333333 0.3686286 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3686286 0.1624614), wk = 0.0222222 k( 39) = ( 0.3333333 0.3686286 0.3249228), wk = 0.0222222 k( 40) = ( 0.3333333 -0.4689290 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.4689290 0.1624614), wk = 0.0222222 k( 42) = ( 0.3333333 -0.4689290 0.3249228), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3014175 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3014175 0.1624614), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3014175 0.3249228), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1339060 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1339060 0.1624614), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1339060 0.3249228), wk = 0.0222222 k( 49) = ( -0.5000000 -0.0504083 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.0504083 0.1624614), wk = 0.0111111 k( 51) = ( -0.5000000 -0.0504083 0.3249228), wk = 0.0111111 k( 52) = ( -0.5000000 0.1171032 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1171032 0.1624614), wk = 0.0222222 k( 54) = ( -0.5000000 0.1171032 0.3249228), wk = 0.0222222 k( 55) = ( -0.5000000 0.2846148 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.2846148 0.1624614), wk = 0.0222222 k( 57) = ( -0.5000000 0.2846148 0.3249228), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5529429 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5529429 0.1624614), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5529429 0.3249228), 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: 84393 G-vectors FFT dimensions: ( 54, 54, 64) Smooth grid: 22421 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 164, 44) NL pseudopotentials 0.17 Mb ( 82, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2344) G-vector shells 0.01 Mb ( 1136) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 164, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) 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 3.9 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 4.5 total cpu time spent up to now is 15.8 secs total energy = -256.28290022 Ry Harris-Foulkes estimate = -256.34731965 Ry estimated scf accuracy < 0.08566987 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 3.1 total cpu time spent up to now is 21.2 secs total energy = -256.30757041 Ry Harris-Foulkes estimate = -256.34164779 Ry estimated scf accuracy < 0.05950576 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 25.6 secs total energy = -256.32184011 Ry Harris-Foulkes estimate = -256.32214809 Ry estimated scf accuracy < 0.00076971 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 5.1 total cpu time spent up to now is 33.1 secs total energy = -256.32225246 Ry Harris-Foulkes estimate = -256.32226906 Ry estimated scf accuracy < 0.00007860 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 2.2 total cpu time spent up to now is 37.5 secs total energy = -256.32226347 Ry Harris-Foulkes estimate = -256.32226654 Ry estimated scf accuracy < 0.00000594 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 4.0 total cpu time spent up to now is 43.5 secs total energy = -256.32226564 Ry Harris-Foulkes estimate = -256.32226586 Ry estimated scf accuracy < 0.00000038 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 3.6 total cpu time spent up to now is 49.4 secs total energy = -256.32226580 Ry Harris-Foulkes estimate = -256.32226580 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 3.8 total cpu time spent up to now is 55.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2775 PWs) bands (ev): -1.6372 -1.6372 0.9713 0.9713 3.6843 3.6843 3.8036 3.8036 3.8320 3.8320 4.3935 4.3935 5.1119 5.1119 5.4480 5.4480 5.6783 5.6783 5.7735 5.7735 5.8153 5.8153 6.7677 6.7677 6.9619 6.9619 8.5358 8.5358 9.1365 9.1365 9.7073 9.7073 10.0474 10.0474 12.5421 12.5421 13.3169 13.3169 13.7824 13.7824 16.6578 16.6578 17.5443 17.5443 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 0.1625 ( 2778 PWs) bands (ev): -1.4290 -1.4290 0.6780 0.6780 3.6715 3.6715 3.8147 3.8147 3.8405 3.8405 4.2474 4.2474 5.1954 5.1954 5.4354 5.4354 5.5873 5.5873 5.7733 5.7733 5.8349 5.8349 6.0256 6.0256 7.8202 7.8202 8.6650 8.6650 9.6994 9.6994 9.7795 9.7795 10.4140 10.4140 11.3547 11.3547 12.3441 12.3441 14.5120 14.5120 17.4579 17.4579 17.8802 17.8802 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 0.3249 ( 2804 PWs) bands (ev): -0.8466 -0.8466 -0.0432 -0.0432 3.6767 3.6767 3.8113 3.8113 3.8269 3.8269 3.8710 3.8710 5.2734 5.2734 5.3716 5.3716 5.5823 5.5823 5.6777 5.6777 5.9850 5.9850 6.1262 6.1262 8.4365 8.4365 9.0019 9.0019 9.6651 9.6651 9.8055 9.8055 9.9804 9.9804 10.5799 10.5799 13.0534 13.0534 15.0430 15.0430 17.3200 17.3200 17.5302 17.5302 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 ( 2787 PWs) bands (ev): -1.4256 -1.4256 1.0328 1.0328 3.6452 3.6452 3.7595 3.7595 3.8279 3.8279 4.2913 4.2913 4.9938 4.9938 5.4315 5.4315 5.5445 5.5445 5.7226 5.7226 5.7748 5.7748 6.4867 6.4867 7.2865 7.2865 7.3361 7.3361 9.1506 9.1506 10.3881 10.3881 10.9423 10.9423 12.6902 12.6902 13.1140 13.1140 14.2278 14.2278 16.1929 16.1929 17.0001 17.0001 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 0.1625 ( 2801 PWs) bands (ev): -1.2224 -1.2224 0.7794 0.7794 3.6246 3.6246 3.7580 3.7580 3.8391 3.8391 4.1679 4.1679 5.0410 5.0410 5.3987 5.3987 5.4641 5.4641 5.7376 5.7376 5.8447 5.8447 6.1570 6.1570 6.8785 6.8785 8.2052 8.2052 9.7688 9.7688 10.1570 10.1570 10.6478 10.6478 12.2905 12.2905 13.2418 13.2418 14.2002 14.2002 16.8068 16.8068 17.4709 17.4709 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 0.3249 ( 2814 PWs) bands (ev): -0.6561 -0.6561 0.1148 0.1148 3.6390 3.6390 3.7325 3.7325 3.8140 3.8140 3.9007 3.9007 5.0924 5.0924 5.3147 5.3147 5.5261 5.5261 5.6767 5.6767 5.9286 5.9286 6.1094 6.1094 7.2088 7.2088 8.0533 8.0533 9.5246 9.5246 10.0799 10.0799 11.4382 11.4382 11.8981 11.8981 13.3656 13.3656 14.9741 14.9741 16.5980 16.5980 17.4025 17.4025 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 ( 2801 PWs) bands (ev): -0.8595 -0.8595 1.0271 1.0271 3.5636 3.5636 3.6847 3.6847 3.7399 3.7399 4.0120 4.0120 4.6867 4.6867 5.2411 5.2411 5.5031 5.5031 5.5746 5.5746 5.6608 5.6608 6.0463 6.0463 6.4485 6.4485 8.3725 8.3725 9.2527 9.2527 10.9537 10.9537 11.3722 11.3722 11.8120 11.8120 14.1393 14.1393 14.7343 14.7343 15.8143 15.8143 16.8888 16.8889 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 0.1625 ( 2805 PWs) bands (ev): -0.6758 -0.6758 0.9199 0.9199 3.5109 3.5109 3.6348 3.6348 3.7543 3.7543 3.9762 3.9762 4.5834 4.5834 5.1490 5.1490 5.4231 5.4231 5.6068 5.6068 5.7299 5.7299 6.0788 6.0788 6.5099 6.5099 7.6420 7.6420 9.7691 9.7691 10.6380 10.6380 11.8059 11.8059 12.7850 12.7850 14.1749 14.1749 14.5499 14.5499 15.7841 15.7841 16.5760 16.5760 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3350 0.3249 ( 2817 PWs) bands (ev): -0.1713 -0.1713 0.4762 0.4762 3.5142 3.5142 3.6174 3.6174 3.7460 3.7460 3.8908 3.8908 4.5833 4.5833 4.9575 4.9575 5.4653 5.4653 5.6290 5.6290 5.7516 5.7516 5.9414 5.9414 6.4970 6.4970 6.9120 6.9120 10.3321 10.3321 11.1351 11.1351 12.0052 12.0052 13.0295 13.0295 14.2270 14.2270 15.0317 15.0317 15.6796 15.6796 16.7044 16.7044 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 = 0.0000-0.5025 0.0000 ( 2814 PWs) bands (ev): -0.3902 -0.3902 0.8070 0.8070 3.5488 3.5488 3.5569 3.5569 3.6526 3.6526 3.8988 3.8988 4.6938 4.6938 5.0021 5.0021 5.4595 5.4595 5.5849 5.5849 5.6289 5.6289 5.8402 5.8402 6.2568 6.2568 9.2493 9.2493 9.5921 9.5921 9.9863 9.9863 11.2164 11.2164 12.8871 12.8871 13.5613 13.5613 14.2860 14.2860 16.2783 16.2783 17.4461 17.4465 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 0.2387 0.2387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5025 0.1625 ( 2812 PWs) bands (ev): -0.2376 -0.2376 0.8425 0.8425 3.4270 3.4270 3.5581 3.5581 3.6088 3.6088 3.8959 3.8959 4.3944 4.3944 4.9985 4.9985 5.3945 5.3945 5.5523 5.5523 5.6803 5.6803 6.0494 6.0494 6.4359 6.4359 7.5452 7.5452 9.8416 9.8416 11.0411 11.0411 12.3456 12.3456 12.7968 12.7968 14.1232 14.1232 14.7227 14.7227 15.5668 15.5668 15.8938 15.8938 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 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5025 0.3249 ( 2804 PWs) bands (ev): 0.1795 0.1795 0.6684 0.6684 3.3747 3.3747 3.5511 3.5511 3.6483 3.6483 3.8497 3.8497 4.3139 4.3139 4.6144 4.6144 5.4469 5.4469 5.5737 5.5737 5.7004 5.7004 5.8415 5.8415 6.4913 6.4913 6.6205 6.6205 11.0048 11.0048 11.6030 11.6030 12.1506 12.1506 12.8429 12.8429 14.9135 14.9135 15.3874 15.3874 15.7079 15.7079 16.2065 16.2065 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 0.8895 0.8895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0168-0.0000 ( 2787 PWs) bands (ev): -1.4256 -1.4256 1.0328 1.0328 3.6452 3.6452 3.7595 3.7595 3.8279 3.8279 4.2913 4.2913 4.9938 4.9938 5.4315 5.4315 5.5445 5.5445 5.7226 5.7226 5.7748 5.7748 6.4867 6.4867 7.2865 7.2865 7.3361 7.3361 9.1506 9.1506 10.3881 10.3881 10.9423 10.9423 12.6902 12.6902 13.1140 13.1140 14.2278 14.2278 16.1929 16.1929 17.0001 17.0001 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 0.0168 0.1625 ( 2801 PWs) bands (ev): -1.2224 -1.2224 0.7794 0.7794 3.6246 3.6246 3.7580 3.7580 3.8391 3.8391 4.1679 4.1679 5.0410 5.0410 5.3987 5.3987 5.4641 5.4641 5.7376 5.7376 5.8447 5.8447 6.1570 6.1570 6.8785 6.8785 8.2052 8.2052 9.7688 9.7688 10.1570 10.1570 10.6478 10.6478 12.2905 12.2905 13.2418 13.2418 14.2002 14.2002 16.8068 16.8068 17.4709 17.4709 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 0.0168 0.3249 ( 2814 PWs) bands (ev): -0.6561 -0.6561 0.1148 0.1148 3.6390 3.6390 3.7325 3.7325 3.8140 3.8140 3.9007 3.9007 5.0924 5.0924 5.3147 5.3147 5.5261 5.5261 5.6767 5.6767 5.9286 5.9286 6.1094 6.1094 7.2088 7.2088 8.0533 8.0533 9.5246 9.5246 10.0799 10.0799 11.4382 11.4382 11.8981 11.8981 13.3656 13.3656 14.9741 14.9741 16.5980 16.5980 17.4025 17.4025 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 0.1843-0.0000 ( 2803 PWs) bands (ev): -1.1877 -1.1877 1.1702 1.1702 3.6066 3.6066 3.6913 3.6913 3.8040 3.8040 4.2164 4.2164 4.8913 4.8913 5.2953 5.2953 5.5651 5.5651 5.6307 5.6307 5.7184 5.7184 6.1425 6.1425 6.9182 6.9182 7.5431 7.5431 8.2195 8.2195 10.8631 10.8631 11.5696 11.5696 13.0759 13.0759 14.3922 14.3922 14.7559 14.7559 15.3738 15.3738 15.8899 15.8899 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 0.1843 0.1625 ( 2794 PWs) bands (ev): -0.9853 -0.9853 0.9347 0.9347 3.6048 3.6048 3.6871 3.6871 3.8168 3.8168 4.1365 4.1365 4.9131 4.9131 5.1953 5.1953 5.4333 5.4333 5.6548 5.6548 5.8410 5.8410 6.0739 6.0739 6.8830 6.8830 7.0681 7.0681 9.8690 9.8690 10.1556 10.1556 10.6704 10.6704 13.4149 13.4149 14.2125 14.2125 15.0772 15.0772 16.1523 16.1523 16.7991 16.7991 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 0.1843 0.3249 ( 2806 PWs) bands (ev): -0.4264 -0.4264 0.3159 0.3159 3.5986 3.5986 3.6513 3.6513 3.7771 3.7771 3.9152 3.9152 4.8143 4.8143 5.2962 5.2962 5.4415 5.4415 5.5909 5.5909 5.8657 5.8657 6.0671 6.0671 7.2077 7.2077 7.5359 7.5359 8.7633 8.7633 9.2165 9.2165 12.3085 12.3085 13.4443 13.4443 14.6883 14.6883 15.6394 15.6394 16.8384 16.8384 17.2301 17.2301 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 0.3518-0.0000 ( 2800 PWs) bands (ev): -0.6746 -0.6746 1.1077 1.1077 3.5739 3.5739 3.6351 3.6351 3.7169 3.7169 4.0429 4.0429 4.7258 4.7258 5.0558 5.0558 5.4572 5.4572 5.6090 5.6090 5.6736 5.6736 6.0161 6.0161 6.4773 6.4773 8.3867 8.3867 8.4791 8.4791 10.2881 10.2881 11.7665 11.7665 12.0476 12.0476 13.6834 13.6834 15.2177 15.2177 15.7886 15.7886 16.6967 16.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3518 0.1625 ( 2803 PWs) bands (ev): -0.4914 -0.4914 0.9947 0.9947 3.5548 3.5548 3.6055 3.6055 3.7315 3.7315 4.0263 4.0263 4.6620 4.6620 4.9562 4.9562 5.4026 5.4026 5.5625 5.5625 5.7999 5.7999 6.0891 6.0891 6.4407 6.4407 7.4157 7.4157 9.1865 9.1865 10.4203 10.4203 11.0993 11.0993 12.7706 12.7706 14.1785 14.1785 15.4660 15.4660 16.4501 16.4501 16.9363 16.9363 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3518 0.3249 ( 2809 PWs) bands (ev): -0.0002 -0.0002 0.5961 0.5961 3.4945 3.4945 3.5920 3.5920 3.7337 3.7337 3.9223 3.9223 4.5354 4.5354 4.9462 4.9462 5.4464 5.4464 5.5930 5.5930 5.7996 5.7996 5.9959 5.9959 6.5663 6.5663 7.1773 7.1773 8.6345 8.6345 9.6703 9.6703 12.5046 12.5046 13.2834 13.2834 15.4375 15.4375 15.7831 15.7831 16.3259 16.3259 16.7797 16.7797 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 = 0.1667-0.4857 0.0000 ( 2812 PWs) bands (ev): -0.3476 -0.3476 0.7867 0.7867 3.5918 3.5918 3.6694 3.6694 3.7461 3.7461 3.9477 3.9477 4.7246 4.7246 5.1627 5.1627 5.3701 5.3701 5.6105 5.6105 5.6738 5.6738 6.0423 6.0423 6.3443 6.3443 9.0948 9.0948 9.4490 9.4490 10.0730 10.0730 10.4079 10.4079 10.9982 10.9982 13.4675 13.4675 15.1157 15.1157 15.7613 15.7613 16.2575 16.2575 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 = 0.1667-0.4857 0.1625 ( 2816 PWs) bands (ev): -0.2035 -0.2035 0.7985 0.7985 3.5004 3.5004 3.6517 3.6517 3.7434 3.7434 3.9565 3.9565 4.5287 4.5287 5.1420 5.1420 5.3514 5.3514 5.5889 5.5889 5.7578 5.7578 6.1075 6.1075 6.4823 6.4823 7.6722 7.6722 9.1145 9.1145 10.7546 10.7546 10.9398 10.9398 12.1101 12.1101 13.2501 13.2501 14.8254 14.8254 15.7822 15.7822 16.6942 16.6942 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 = 0.1667-0.4857 0.3249 ( 2808 PWs) bands (ev): 0.1825 0.1825 0.6218 0.6218 3.4851 3.4851 3.6327 3.6327 3.7862 3.7862 3.9300 3.9300 4.5013 4.5013 4.8050 4.8050 5.4513 5.4513 5.6183 5.6183 5.7569 5.7569 5.9374 5.9374 6.4687 6.4687 6.7096 6.7096 9.5144 9.5144 10.6040 10.6040 11.7120 11.7120 11.8904 11.8904 14.1392 14.1392 15.1654 15.1654 16.4182 16.4182 16.9054 16.9054 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 = 0.1667-0.3182 0.0000 ( 2798 PWs) bands (ev): -0.7922 -0.7922 0.8544 0.8544 3.5816 3.5816 3.7239 3.7239 3.8360 3.8360 4.1978 4.1978 4.8575 4.8575 5.1722 5.1722 5.4633 5.4633 5.6488 5.6488 5.7612 5.7612 6.2778 6.2778 6.7892 6.7892 8.7960 8.7960 9.1055 9.1055 9.8910 9.8910 10.7224 10.7224 11.0084 11.0084 13.1300 13.1300 14.4411 14.4411 15.3189 15.3189 17.5032 17.5032 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 = 0.1667-0.3182 0.1625 ( 2808 PWs) bands (ev): -0.6259 -0.6259 0.7828 0.7828 3.4995 3.4995 3.6951 3.6951 3.8385 3.8385 4.0989 4.0989 4.7218 4.7218 5.3409 5.3409 5.4169 5.4169 5.6640 5.6640 5.8325 5.8325 6.2602 6.2602 6.7621 6.7621 8.0116 8.0116 9.1175 9.1175 9.9281 9.9281 10.8101 10.8101 11.7975 11.7975 13.9157 13.9157 14.3641 14.3641 15.0835 15.0835 16.7407 16.7407 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 = 0.1667-0.3182 0.3249 ( 2808 PWs) bands (ev): -0.1693 -0.1693 0.4114 0.4114 3.5305 3.5305 3.7065 3.7065 3.8249 3.8249 3.9842 3.9842 4.7574 4.7574 5.0808 5.0808 5.5404 5.5404 5.6749 5.6749 5.9149 5.9149 6.1158 6.1158 6.6324 6.6324 7.0240 7.0240 9.6520 9.6520 10.3212 10.3212 11.0704 11.0704 12.1623 12.1623 13.3609 13.3609 14.4575 14.4575 16.0454 16.0454 17.2819 17.2819 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 = 0.1667-0.1507-0.0000 ( 2774 PWs) bands (ev): -1.2786 -1.2786 0.9422 0.9422 3.6216 3.6216 3.7651 3.7651 3.8328 3.8328 4.3119 4.3119 5.0015 5.0015 5.2689 5.2689 5.4577 5.4577 5.7075 5.7075 5.8555 5.8555 6.7475 6.7475 7.5169 7.5169 7.7920 7.7920 8.5449 8.5449 10.3343 10.3343 11.2358 11.2358 11.7663 11.7663 12.1402 12.1402 14.5568 14.5568 15.7861 15.7861 18.1848 18.1848 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 = 0.1667-0.1507 0.1625 ( 2804 PWs) bands (ev): -1.0865 -1.0865 0.7485 0.7485 3.5641 3.5641 3.7600 3.7600 3.8387 3.8387 4.1613 4.1613 4.9373 4.9373 5.4266 5.4266 5.4718 5.4718 5.7111 5.7111 5.8730 5.8730 6.4228 6.4228 7.1004 7.1004 8.6537 8.6537 8.9490 8.9490 9.8233 9.8233 10.4446 10.4446 11.8888 11.8888 13.4142 13.4142 14.5267 14.5267 15.9244 15.9244 17.0846 17.0846 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 = 0.1667-0.1507 0.3249 ( 2813 PWs) bands (ev): -0.5526 -0.5526 0.1658 0.1658 3.5933 3.5933 3.7613 3.7613 3.8260 3.8260 3.9312 3.9312 5.0140 5.0140 5.2246 5.2246 5.5848 5.5848 5.7049 5.7049 5.9730 5.9730 6.1765 6.1765 7.3296 7.3296 8.1187 8.1187 9.0701 9.0701 9.6646 9.6646 11.2609 11.2609 12.4205 12.4205 13.2854 13.2854 14.2638 14.2638 15.8330 15.8330 17.7909 17.7909 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 0.0336-0.0000 ( 2801 PWs) bands (ev): -0.8595 -0.8595 1.0271 1.0271 3.5636 3.5636 3.6847 3.6847 3.7399 3.7399 4.0120 4.0120 4.6867 4.6867 5.2411 5.2411 5.5031 5.5031 5.5746 5.5746 5.6608 5.6608 6.0463 6.0463 6.4485 6.4485 8.3725 8.3725 9.2527 9.2527 10.9537 10.9537 11.3722 11.3722 11.8120 11.8120 14.1393 14.1393 14.7343 14.7343 15.8143 15.8143 16.8888 16.8889 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 0.0336 0.1625 ( 2805 PWs) bands (ev): -0.6758 -0.6758 0.9199 0.9199 3.5109 3.5109 3.6348 3.6348 3.7543 3.7543 3.9762 3.9762 4.5834 4.5834 5.1490 5.1490 5.4231 5.4231 5.6068 5.6068 5.7299 5.7299 6.0788 6.0788 6.5099 6.5099 7.6420 7.6420 9.7691 9.7691 10.6380 10.6380 11.8059 11.8059 12.7850 12.7850 14.1749 14.1749 14.5499 14.5499 15.7841 15.7841 16.5759 16.5759 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0336 0.3249 ( 2817 PWs) bands (ev): -0.1713 -0.1713 0.4762 0.4762 3.5142 3.5142 3.6174 3.6174 3.7460 3.7460 3.8908 3.8908 4.5833 4.5833 4.9575 4.9575 5.4653 5.4653 5.6290 5.6290 5.7516 5.7516 5.9414 5.9414 6.4970 6.4970 6.9120 6.9120 10.3321 10.3321 11.1351 11.1351 12.0052 12.0052 13.0295 13.0295 14.2270 14.2270 15.0317 15.0317 15.6796 15.6796 16.7044 16.7044 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 0.2011-0.0000 ( 2800 PWs) bands (ev): -0.6746 -0.6746 1.1077 1.1077 3.5739 3.5739 3.6351 3.6351 3.7169 3.7169 4.0429 4.0429 4.7258 4.7258 5.0558 5.0558 5.4572 5.4572 5.6090 5.6090 5.6736 5.6736 6.0161 6.0161 6.4773 6.4773 8.3867 8.3867 8.4791 8.4791 10.2881 10.2881 11.7665 11.7665 12.0476 12.0476 13.6834 13.6834 15.2177 15.2177 15.7886 15.7886 16.6967 16.6968 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 0.2011 0.1625 ( 2803 PWs) bands (ev): -0.4914 -0.4914 0.9947 0.9947 3.5548 3.5548 3.6055 3.6055 3.7315 3.7315 4.0263 4.0263 4.6620 4.6620 4.9562 4.9562 5.4026 5.4026 5.5625 5.5625 5.7999 5.7999 6.0891 6.0891 6.4407 6.4407 7.4157 7.4157 9.1865 9.1865 10.4203 10.4203 11.0993 11.0993 12.7706 12.7706 14.1785 14.1785 15.4660 15.4660 16.4501 16.4501 16.9363 16.9363 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2011 0.3249 ( 2809 PWs) bands (ev): -0.0002 -0.0002 0.5961 0.5961 3.4945 3.4945 3.5920 3.5920 3.7337 3.7337 3.9223 3.9223 4.5354 4.5354 4.9462 4.9462 5.4464 5.4464 5.5930 5.5930 5.7996 5.7996 5.9959 5.9959 6.5663 6.5663 7.1773 7.1773 8.6345 8.6345 9.6703 9.6703 12.5046 12.5046 13.2834 13.2834 15.4375 15.4375 15.7831 15.7831 16.3259 16.3259 16.7797 16.7797 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 0.3686-0.0000 ( 2817 PWs) bands (ev): -0.3769 -0.3769 0.9691 0.9691 3.6621 3.6621 3.7360 3.7360 3.7890 3.7890 4.1644 4.1644 4.6927 4.6927 5.1395 5.1395 5.3865 5.3865 5.6443 5.6443 5.7991 5.7991 6.0729 6.0729 6.5152 6.5152 8.0678 8.0678 8.7444 8.7444 9.6558 9.6558 11.0695 11.0695 11.4307 11.4307 12.0646 12.0646 14.1070 14.1070 15.0054 15.0054 18.3340 18.3340 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 0.3686 0.1625 ( 2816 PWs) bands (ev): -0.2166 -0.2166 0.8879 0.8879 3.6488 3.6488 3.6880 3.6880 3.8374 3.8374 4.1702 4.1702 4.7575 4.7575 5.0782 5.0782 5.3997 5.3997 5.6464 5.6464 5.8700 5.8700 6.1464 6.1464 6.5161 6.5161 6.9767 6.9767 9.0319 9.0319 9.7945 9.7945 10.5753 10.5753 10.9201 10.9201 13.5425 13.5425 14.3722 14.3722 15.7544 15.7544 18.7480 18.7480 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 0.3686 0.3249 ( 2816 PWs) bands (ev): 0.1896 0.1896 0.6241 0.6241 3.5764 3.5764 3.6300 3.6300 3.8913 3.8913 4.0956 4.0956 4.6909 4.6909 5.0950 5.0950 5.5342 5.5342 5.6997 5.6997 5.8732 5.8732 6.1007 6.1007 6.8722 6.8722 7.0025 7.0025 7.7901 7.7901 8.2019 8.2019 11.3136 11.3136 11.7558 11.7558 14.5613 14.5613 15.1323 15.1323 17.5269 17.5269 18.3721 18.3721 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 = 0.3333-0.4689 0.0000 ( 2804 PWs) bands (ev): -0.2430 -0.2430 0.7048 0.7048 3.6772 3.6772 3.7476 3.7476 4.0115 4.0115 4.3067 4.3067 4.8366 4.8366 5.3006 5.3006 5.4653 5.4653 5.6772 5.6772 5.8455 5.8455 6.2060 6.2060 6.6181 6.6181 8.3535 8.3535 8.7050 8.7050 9.2600 9.2600 10.0323 10.0323 11.0623 11.0623 11.5315 11.5315 13.2202 13.2202 14.8422 14.8422 18.0771 18.0771 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 = 0.3333-0.4689 0.1625 ( 2808 PWs) bands (ev): -0.1167 -0.1167 0.6809 0.6809 3.6288 3.6288 3.7416 3.7416 4.0613 4.0613 4.2830 4.2830 4.8583 4.8583 5.2821 5.2821 5.4877 5.4877 5.6911 5.6911 5.9186 5.9186 6.2397 6.2397 6.6870 6.6870 7.6862 7.6862 8.2609 8.2609 8.8176 8.8176 10.2783 10.2783 10.7272 10.7272 12.4348 12.4348 13.4091 13.4091 16.2652 16.2652 18.6193 18.6193 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 = 0.3333-0.4689 0.3249 ( 2809 PWs) bands (ev): 0.2000 0.2000 0.5257 0.5257 3.5894 3.5894 3.6882 3.6882 4.1696 4.1696 4.2424 4.2424 4.9559 4.9559 5.1851 5.1851 5.6162 5.6162 5.7749 5.7749 6.0015 6.0015 6.2208 6.2208 6.5813 6.5813 6.9572 6.9572 7.8483 7.8483 8.8820 8.8820 9.4646 9.4646 10.1784 10.1784 13.9952 13.9952 15.0265 15.0265 17.8700 17.8700 19.2122 19.2122 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 = 0.3333-0.3014-0.0000 ( 2810 PWs) bands (ev): -0.4949 -0.4949 0.6948 0.6948 3.6229 3.6229 3.7554 3.7554 3.8971 3.8971 4.4319 4.4319 4.8958 4.8958 5.2503 5.2503 5.4930 5.4930 5.6898 5.6898 5.9705 5.9705 6.6343 6.6343 7.1881 7.1881 7.2482 7.2482 9.4066 9.4066 9.6183 9.6183 10.0290 10.0290 10.7469 10.7469 11.3543 11.3543 13.6137 13.6137 16.2061 16.2061 16.9599 16.9599 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 = 0.3333-0.3014 0.1625 ( 2806 PWs) bands (ev): -0.3591 -0.3591 0.6692 0.6692 3.5543 3.5543 3.7407 3.7407 3.9263 3.9263 4.2859 4.2859 4.8595 4.8595 5.3425 5.3425 5.5259 5.5259 5.7108 5.7108 5.9751 5.9751 6.6421 6.6421 7.1644 7.1644 7.5276 7.5276 8.3005 8.3005 8.9519 8.9519 9.9714 9.9714 11.1942 11.1942 12.4992 12.4992 13.6107 13.6107 16.7103 16.7103 17.8443 17.8444 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 = 0.3333-0.3014 0.3249 ( 2795 PWs) bands (ev): 0.0066 0.0066 0.4401 0.4401 3.5618 3.5618 3.7138 3.7138 4.0271 4.0271 4.1852 4.1852 4.8786 4.8786 5.1639 5.1639 5.5772 5.5772 5.7350 5.7350 6.0323 6.0323 6.3843 6.3843 6.9958 6.9958 7.3325 7.3325 8.2019 8.2019 9.0545 9.0545 9.4310 9.4310 10.6830 10.6830 13.3689 13.3689 15.0133 15.0133 17.8190 17.8190 18.5931 18.5931 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 = 0.3333-0.1339-0.0000 ( 2798 PWs) bands (ev): -0.7922 -0.7922 0.8544 0.8544 3.5816 3.5816 3.7239 3.7239 3.8360 3.8360 4.1978 4.1978 4.8575 4.8575 5.1722 5.1722 5.4633 5.4633 5.6488 5.6488 5.7612 5.7612 6.2778 6.2778 6.7892 6.7892 8.7960 8.7960 9.1055 9.1055 9.8910 9.8910 10.7224 10.7224 11.0084 11.0084 13.1300 13.1300 14.4411 14.4411 15.3189 15.3189 17.5032 17.5032 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 = 0.3333-0.1339 0.1625 ( 2808 PWs) bands (ev): -0.6259 -0.6259 0.7828 0.7828 3.4995 3.4995 3.6951 3.6951 3.8385 3.8385 4.0989 4.0989 4.7218 4.7218 5.3409 5.3409 5.4169 5.4169 5.6640 5.6640 5.8325 5.8325 6.2602 6.2602 6.7621 6.7621 8.0116 8.0116 9.1175 9.1175 9.9281 9.9281 10.8101 10.8101 11.7975 11.7975 13.9157 13.9157 14.3641 14.3641 15.0835 15.0835 16.7407 16.7407 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 = 0.3333-0.1339 0.3249 ( 2808 PWs) bands (ev): -0.1693 -0.1693 0.4114 0.4114 3.5305 3.5305 3.7065 3.7065 3.8249 3.8249 3.9842 3.9842 4.7574 4.7574 5.0808 5.0808 5.5404 5.5404 5.6749 5.6749 5.9149 5.9149 6.1158 6.1158 6.6324 6.6324 7.0240 7.0240 9.6520 9.6520 10.3212 10.3212 11.0704 11.0704 12.1623 12.1623 13.3609 13.3609 14.4575 14.4575 16.0454 16.0454 17.2819 17.2819 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 =-0.5000-0.0504 0.0000 ( 2814 PWs) bands (ev): -0.3902 -0.3902 0.8070 0.8070 3.5488 3.5488 3.5569 3.5569 3.6526 3.6526 3.8988 3.8988 4.6938 4.6938 5.0021 5.0021 5.4595 5.4595 5.5849 5.5849 5.6289 5.6289 5.8402 5.8402 6.2568 6.2568 9.2493 9.2493 9.5921 9.5921 9.9863 9.9863 11.2164 11.2164 12.8871 12.8871 13.5613 13.5613 14.2860 14.2860 16.2783 16.2783 17.4458 17.4459 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 0.2387 0.2387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0504 0.1625 ( 2812 PWs) bands (ev): -0.2376 -0.2376 0.8425 0.8425 3.4270 3.4270 3.5581 3.5581 3.6088 3.6088 3.8959 3.8959 4.3944 4.3944 4.9985 4.9985 5.3945 5.3945 5.5523 5.5523 5.6803 5.6803 6.0494 6.0494 6.4359 6.4359 7.5452 7.5452 9.8416 9.8416 11.0411 11.0411 12.3456 12.3456 12.7968 12.7968 14.1232 14.1232 14.7227 14.7227 15.5668 15.5668 15.8938 15.8938 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 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0504 0.3249 ( 2804 PWs) bands (ev): 0.1795 0.1795 0.6684 0.6684 3.3747 3.3747 3.5511 3.5511 3.6483 3.6483 3.8497 3.8497 4.3139 4.3139 4.6144 4.6144 5.4469 5.4469 5.5737 5.5737 5.7004 5.7004 5.8415 5.8415 6.4913 6.4913 6.6205 6.6205 11.0048 11.0048 11.6030 11.6030 12.1506 12.1506 12.8429 12.8429 14.9135 14.9135 15.3874 15.3874 15.7079 15.7079 16.2065 16.2065 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 0.8895 0.8895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1171 0.0000 ( 2812 PWs) bands (ev): -0.3476 -0.3476 0.7867 0.7867 3.5918 3.5918 3.6694 3.6694 3.7461 3.7461 3.9477 3.9477 4.7246 4.7246 5.1627 5.1627 5.3701 5.3701 5.6105 5.6105 5.6738 5.6738 6.0423 6.0423 6.3443 6.3443 9.0948 9.0948 9.4490 9.4490 10.0730 10.0730 10.4079 10.4079 10.9982 10.9982 13.4675 13.4675 15.1157 15.1157 15.7613 15.7613 16.2575 16.2575 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 0.1171 0.1625 ( 2816 PWs) bands (ev): -0.2035 -0.2035 0.7985 0.7985 3.5004 3.5004 3.6517 3.6517 3.7434 3.7434 3.9565 3.9565 4.5287 4.5287 5.1420 5.1420 5.3514 5.3514 5.5889 5.5889 5.7578 5.7578 6.1075 6.1075 6.4823 6.4823 7.6722 7.6722 9.1145 9.1145 10.7546 10.7546 10.9398 10.9398 12.1101 12.1101 13.2501 13.2501 14.8254 14.8254 15.7822 15.7822 16.6942 16.6942 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 0.1171 0.3249 ( 2808 PWs) bands (ev): 0.1825 0.1825 0.6218 0.6218 3.4851 3.4851 3.6327 3.6327 3.7862 3.7862 3.9300 3.9300 4.5013 4.5013 4.8050 4.8050 5.4513 5.4513 5.6183 5.6183 5.7569 5.7569 5.9374 5.9374 6.4687 6.4687 6.7096 6.7096 9.5144 9.5144 10.6039 10.6039 11.7120 11.7120 11.8904 11.8904 14.1392 14.1392 15.1654 15.1654 16.4182 16.4182 16.9054 16.9054 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 0.2846 0.0000 ( 2804 PWs) bands (ev): -0.2430 -0.2430 0.7048 0.7048 3.6772 3.6772 3.7476 3.7476 4.0115 4.0115 4.3067 4.3067 4.8366 4.8366 5.3006 5.3006 5.4653 5.4653 5.6772 5.6772 5.8455 5.8455 6.2060 6.2060 6.6181 6.6181 8.3535 8.3535 8.7050 8.7050 9.2600 9.2600 10.0323 10.0323 11.0623 11.0623 11.5315 11.5315 13.2202 13.2202 14.8422 14.8422 18.0771 18.0772 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 0.2846 0.1625 ( 2808 PWs) bands (ev): -0.1167 -0.1167 0.6809 0.6809 3.6288 3.6288 3.7416 3.7416 4.0613 4.0613 4.2830 4.2830 4.8583 4.8583 5.2821 5.2821 5.4877 5.4877 5.6911 5.6911 5.9186 5.9186 6.2397 6.2397 6.6870 6.6870 7.6862 7.6862 8.2609 8.2609 8.8176 8.8176 10.2783 10.2783 10.7272 10.7272 12.4348 12.4348 13.4091 13.4091 16.2652 16.2652 18.6193 18.6193 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 0.2846 0.3249 ( 2809 PWs) bands (ev): 0.2000 0.2000 0.5257 0.5257 3.5894 3.5894 3.6882 3.6882 4.1696 4.1696 4.2424 4.2424 4.9559 4.9559 5.1851 5.1851 5.6162 5.6162 5.7749 5.7749 6.0015 6.0015 6.2208 6.2208 6.5813 6.5813 6.9572 6.9572 7.8483 7.8483 8.8820 8.8820 9.4646 9.4646 10.1784 10.1784 13.9952 13.9952 15.0265 15.0265 17.8700 17.8700 19.2122 19.2122 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 =-0.5000-0.5529 0.0000 ( 2818 PWs) bands (ev): -0.1764 -0.1764 0.6411 0.6411 3.7061 3.7061 3.7671 3.7671 4.2454 4.2454 4.3977 4.3977 4.9814 4.9814 5.3975 5.3975 5.5751 5.5751 5.9507 5.9507 6.1851 6.1851 6.4136 6.4136 6.4905 6.4905 6.7849 6.7849 9.0311 9.0311 9.2754 9.2754 10.1234 10.1234 10.1925 10.1925 11.5738 11.5738 12.2226 12.2226 14.2326 14.2326 17.5536 17.5536 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 =-0.5000-0.5529 0.1625 ( 2806 PWs) bands (ev): -0.0589 -0.0589 0.6046 0.6046 3.6689 3.6689 3.7623 3.7623 4.2672 4.2672 4.4879 4.4879 5.0777 5.0777 5.3506 5.3506 5.6470 5.6470 5.8020 5.8020 6.2117 6.2117 6.4197 6.4197 6.6902 6.6902 7.0107 7.0107 7.7960 7.7960 8.9240 8.9240 9.4281 9.4281 9.9366 9.9366 12.2309 12.2309 13.0075 13.0075 16.2382 16.2382 18.2002 18.2002 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 =-0.5000-0.5529 0.3249 ( 2800 PWs) bands (ev): 0.2174 0.2174 0.4727 0.4727 3.6183 3.6183 3.6953 3.6953 4.3663 4.3663 4.4412 4.4412 5.2296 5.2296 5.2913 5.2913 5.8298 5.8298 6.0296 6.0296 6.3975 6.3975 6.4479 6.4479 6.7805 6.7805 7.0515 7.0515 7.6619 7.6619 7.8292 7.8292 8.1387 8.1387 8.8188 8.8188 14.2516 14.2516 14.7198 14.7198 18.8368 18.8368 19.7505 19.7505 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 12.8713 ev ! total energy = -256.32226581 Ry Harris-Foulkes estimate = -256.32226581 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.25508367 Ry hartree contribution = 37.80707172 Ry xc contribution = -97.67699787 Ry ewald contribution = -185.19722550 Ry smearing contrib. (-TS) = -0.00003049 Ry convergence has been achieved in 8 iterations Writing output data file HgTe.save init_run : 1.69s CPU 1.78s WALL ( 1 calls) electrons : 50.87s CPU 51.86s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.34s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 43.28s CPU 44.13s WALL ( 9 calls) sum_band : 6.83s CPU 6.93s 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 : 0.76s CPU 0.79s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 1140 calls) cegterg : 41.59s CPU 42.25s WALL ( 540 calls) Called by sum_band: sum_band:bec : 2.17s CPU 2.21s WALL ( 540 calls) addusdens : 0.56s CPU 0.57s WALL ( 9 calls) Called by *egterg: h_psi : 25.44s CPU 26.03s WALL ( 2543 calls) s_psi : 1.79s CPU 1.81s WALL ( 2543 calls) g_psi : 0.05s CPU 0.05s WALL ( 1943 calls) cdiaghg : 11.88s CPU 11.93s WALL ( 2423 calls) cegterg:over : 1.22s CPU 1.23s WALL ( 1943 calls) cegterg:upda : 0.82s CPU 0.89s WALL ( 1943 calls) cegterg:last : 0.43s CPU 0.47s WALL ( 654 calls) cdiaghg:chol : 0.69s CPU 0.69s WALL ( 2423 calls) cdiaghg:inve : 0.34s CPU 0.35s WALL ( 2423 calls) cdiaghg:para : 0.74s CPU 0.71s WALL ( 4846 calls) Called by h_psi: h_psi:vloc : 21.65s CPU 22.09s WALL ( 2543 calls) h_psi:vnl : 3.72s CPU 3.88s WALL ( 2543 calls) add_vuspsi : 1.98s CPU 2.10s WALL ( 2543 calls) General routines calbec : 2.12s CPU 2.21s WALL ( 3083 calls) fft : 0.10s CPU 0.09s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 23.24s CPU 23.60s WALL ( 366084 calls) interpolate : 0.04s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 9.27s CPU 9.37s WALL ( 366429 calls) PWSCF : 56.20s CPU 59.38s WALL This run was terminated on: 19:45:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=