Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 6: 0 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 35 35 10 1519 1519 236 Max 36 36 12 1524 1524 240 Sum 1281 1281 373 54737 54737 8567 bravais-lattice index = 14 lattice parameter (alat) = 7.0731 a.u. unit-cell volume = 566.7355 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.073055 celldm(2)= 1.000000 celldm(3)= 1.601619 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.601619 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.624368 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 3 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 1.00) Mn 15.00 54.93800 Mn( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 47 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1560920), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3121841), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1560920), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.3121841), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1560920), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.3121841), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1560920), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3121841), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1666667 0.1560920), wk = 0.0277778 k( 15) = ( 0.1666667 0.1666667 -0.3121841), wk = 0.0138889 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.1560920), wk = 0.0277778 k( 18) = ( 0.1666667 0.3333333 -0.3121841), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1560920), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.3121841), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 23) = ( 0.3333333 0.3333333 0.1560920), wk = 0.0277778 k( 24) = ( 0.3333333 0.3333333 -0.3121841), wk = 0.0138889 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1560920), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.3121841), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1560920), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3121841), wk = 0.0069444 k( 31) = ( 0.0000000 -0.1666667 0.1560920), wk = 0.0277778 k( 32) = ( 0.0000000 -0.3333333 0.1560920), wk = 0.0277778 k( 33) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.1560920), wk = 0.0138889 k( 35) = ( -0.1666667 0.1666667 0.1560920), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 -0.3121841), wk = 0.0138889 k( 37) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0277778 k( 38) = ( -0.1666667 -0.3333333 0.1560920), wk = 0.0277778 k( 39) = ( 0.3333333 -0.1666667 0.1560920), wk = 0.0277778 k( 40) = ( -0.3333333 0.1666667 0.1560920), wk = 0.0277778 k( 41) = ( 0.3333333 -0.1666667 -0.3121841), wk = 0.0277778 k( 42) = ( -0.1666667 0.5000000 0.1560920), wk = 0.0277778 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.1560920), wk = 0.0138889 k( 45) = ( -0.3333333 0.3333333 0.1560920), wk = 0.0138889 k( 46) = ( 0.3333333 -0.3333333 -0.3121841), wk = 0.0138889 k( 47) = ( -0.3333333 0.5000000 0.1560920), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 31) = ( 0.0000000 -0.1666667 0.2500000), wk = 0.0277778 k( 32) = ( 0.0000000 -0.3333333 0.2500000), wk = 0.0277778 k( 33) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 35) = ( -0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0277778 k( 38) = ( -0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 40) = ( -0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 41) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0277778 k( 42) = ( -0.1666667 0.5000000 0.2500000), wk = 0.0277778 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 45) = ( -0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 47) = ( -0.3333333 0.5000000 0.2500000), wk = 0.0277778 Dense grid: 54737 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 406, 68) NL pseudopotentials 0.51 Mb ( 203, 164) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1522) G-vector shells 0.01 Mb ( 720) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.69 Mb ( 406, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.34 Mb ( 164, 2, 68) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 55.99743, renormalised to 56.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 46.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 13.8 secs total energy = -566.99965250 Ry Harris-Foulkes estimate = -573.40599568 Ry estimated scf accuracy < 7.33715819 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 27.1 secs total energy = -568.26469690 Ry Harris-Foulkes estimate = -607.24149066 Ry estimated scf accuracy < 186.97175213 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 40.0 secs total energy = -572.92695723 Ry Harris-Foulkes estimate = -574.88238354 Ry estimated scf accuracy < 38.63941452 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 46.2 secs total energy = -572.52379938 Ry Harris-Foulkes estimate = -573.26784826 Ry estimated scf accuracy < 11.45103275 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 total cpu time spent up to now is 52.6 secs total energy = -572.93838714 Ry Harris-Foulkes estimate = -572.95652903 Ry estimated scf accuracy < 0.07461562 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 5.4 total cpu time spent up to now is 64.8 secs total energy = -573.02918043 Ry Harris-Foulkes estimate = -573.03275332 Ry estimated scf accuracy < 0.01498367 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 1.4 total cpu time spent up to now is 71.1 secs total energy = -573.02644121 Ry Harris-Foulkes estimate = -573.03031013 Ry estimated scf accuracy < 0.02654662 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 3.0 total cpu time spent up to now is 78.4 secs total energy = -573.02429977 Ry Harris-Foulkes estimate = -573.03245392 Ry estimated scf accuracy < 0.11407760 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 2.3 total cpu time spent up to now is 85.5 secs total energy = -573.02834084 Ry Harris-Foulkes estimate = -573.02988808 Ry estimated scf accuracy < 0.01969505 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 1.0 total cpu time spent up to now is 91.6 secs total energy = -573.02935411 Ry Harris-Foulkes estimate = -573.02959606 Ry estimated scf accuracy < 0.00634253 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 1.2 total cpu time spent up to now is 98.4 secs total energy = -573.02942274 Ry Harris-Foulkes estimate = -573.02945497 Ry estimated scf accuracy < 0.00064605 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 1.8 total cpu time spent up to now is 105.1 secs total energy = -573.02945502 Ry Harris-Foulkes estimate = -573.02945542 Ry estimated scf accuracy < 0.00000490 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-09, avg # of iterations = 4.6 total cpu time spent up to now is 116.8 secs total energy = -573.02946251 Ry Harris-Foulkes estimate = -573.02946386 Ry estimated scf accuracy < 0.00002595 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-09, avg # of iterations = 2.0 total cpu time spent up to now is 123.5 secs total energy = -573.02946289 Ry Harris-Foulkes estimate = -573.02946308 Ry estimated scf accuracy < 0.00000237 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 1.1 total cpu time spent up to now is 129.7 secs total energy = -573.02946299 Ry Harris-Foulkes estimate = -573.02946300 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 4.1 total cpu time spent up to now is 140.6 secs total energy = -573.02946302 Ry Harris-Foulkes estimate = -573.02946302 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 1.0 total cpu time spent up to now is 146.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6829 PWs) bands (ev): -65.6668 -65.6668 -65.6601 -65.6601 -35.4473 -35.4473 -35.4384 -35.4384 -34.2611 -34.2611 -34.2516 -34.2516 -34.2275 -34.2275 -34.2165 -34.2165 -0.3767 -0.3767 1.1707 1.1707 6.4952 6.4952 8.7450 8.7450 8.9377 8.9377 8.9949 8.9949 10.1913 10.1913 10.2157 10.2157 10.2248 10.2248 10.3613 10.3613 10.9694 10.9694 11.0405 11.0405 11.5868 11.5868 11.6175 11.6175 11.7599 11.7599 12.2324 12.2324 12.4151 12.4151 12.7479 12.7479 12.8514 12.8514 12.9085 12.9085 13.0520 13.0520 13.0584 13.0584 13.2248 13.2248 13.2603 13.2603 13.7273 13.7273 15.0870 15.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.7969 0.7969 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1561 ( 6844 PWs) bands (ev): -65.6674 -65.6674 -65.6615 -65.6615 -35.4473 -35.4473 -35.4384 -35.4384 -34.2611 -34.2611 -34.2517 -34.2517 -34.2273 -34.2273 -34.2167 -34.2167 -0.1981 -0.1981 0.9051 0.9051 6.7298 6.7298 8.3037 8.3037 8.9619 8.9619 9.0258 9.0258 10.2020 10.2020 10.2382 10.2382 10.3333 10.3333 10.3535 10.3535 11.1023 11.1023 11.3841 11.3841 11.4279 11.4279 11.6070 11.6070 11.6503 11.6503 12.0910 12.0910 12.3925 12.3925 12.4478 12.4478 12.5365 12.5365 12.6375 12.6375 13.0469 13.0469 13.1954 13.1954 13.7221 13.7221 13.7884 13.7884 13.8409 13.8409 14.8298 14.8298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3122 ( 6816 PWs) bands (ev): -65.6662 -65.6662 -65.6580 -65.6580 -35.4472 -35.4472 -35.4384 -35.4384 -34.2611 -34.2611 -34.2516 -34.2516 -34.2272 -34.2272 -34.2167 -34.2167 0.1630 0.1630 0.4608 0.4608 7.3182 7.3182 7.5059 7.5059 8.9909 8.9909 9.0595 9.0595 10.1771 10.1771 10.2515 10.2515 10.2939 10.2939 10.7058 10.7058 10.9549 10.9549 11.5172 11.5172 11.5574 11.5574 11.8135 11.8135 11.8730 11.8730 11.9425 11.9425 11.9881 11.9881 12.0214 12.0214 12.5309 12.5309 12.6129 12.6129 13.0467 13.0467 13.3105 13.3105 13.7267 13.7267 14.3783 14.3783 14.4716 14.4716 14.6650 14.6650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 6814 PWs) bands (ev): -65.6626 -65.6626 -65.6620 -65.6620 -35.4469 -35.4469 -35.4393 -35.4393 -34.2610 -34.2610 -34.2530 -34.2530 -34.2266 -34.2266 -34.2173 -34.2173 -0.1562 -0.1562 1.2564 1.2564 6.7484 6.7484 8.5054 8.5054 8.5309 8.5309 8.9644 8.9644 9.1838 9.1838 9.9703 9.9703 10.3281 10.3281 10.7032 10.7032 10.9556 10.9556 11.1389 11.1389 11.5111 11.5111 11.5366 11.5366 11.7707 11.7707 12.1804 12.1804 12.5569 12.5569 12.6308 12.6308 12.7718 12.7718 12.8914 12.8914 13.0233 13.0233 13.1305 13.1305 13.2156 13.2156 13.3607 13.3607 13.7835 13.7835 14.2571 14.2571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9323 0.9323 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1561 ( 6832 PWs) bands (ev): -65.6644 -65.6644 -65.6629 -65.6629 -35.4469 -35.4469 -35.4393 -35.4393 -34.2610 -34.2610 -34.2530 -34.2530 -34.2265 -34.2265 -34.2174 -34.2174 0.0129 0.0129 1.0245 1.0245 6.8722 6.8722 8.1492 8.1492 8.5509 8.5509 8.9953 8.9953 9.2293 9.2293 9.9561 9.9561 10.3316 10.3316 10.8671 10.8671 11.0527 11.0527 11.1680 11.1680 11.5079 11.5079 11.5242 11.5242 11.7659 11.7659 12.1232 12.1232 12.4050 12.4050 12.5071 12.5071 12.6787 12.6787 12.8737 12.8737 12.9588 12.9588 13.1380 13.1380 13.4584 13.4584 13.5664 13.5664 14.1400 14.1400 14.3171 14.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9806 0.9806 0.0883 0.0883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3122 ( 6836 PWs) bands (ev): -65.6648 -65.6648 -65.6633 -65.6633 -35.4469 -35.4469 -35.4394 -35.4394 -34.2610 -34.2610 -34.2530 -34.2530 -34.2264 -34.2264 -34.2175 -34.2175 0.3524 0.3524 0.6231 0.6231 7.3706 7.3706 7.3833 7.3833 8.5750 8.5750 9.0288 9.0288 9.3441 9.3441 9.9394 9.9394 10.3270 10.3270 10.7624 10.7624 11.2228 11.2228 11.3797 11.3797 11.4996 11.4996 11.7196 11.7196 11.7530 11.7530 11.9776 11.9776 12.1909 12.1909 12.3623 12.3623 12.7123 12.7123 12.8483 12.8483 12.9615 12.9615 13.2472 13.2472 13.4881 13.4881 13.9280 13.9280 14.1372 14.1372 14.7072 14.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0739 0.0739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 6824 PWs) bands (ev): -65.6642 -65.6642 -65.6621 -65.6621 -35.4459 -35.4459 -35.4415 -35.4415 -34.2606 -34.2606 -34.2561 -34.2561 -34.2245 -34.2245 -34.2192 -34.2192 0.4271 0.4271 1.3558 1.3558 7.2631 7.2631 7.3315 7.3315 7.7017 7.7017 8.9794 8.9794 9.0885 9.0885 9.4722 9.4722 10.4559 10.4559 10.6090 10.6090 10.7207 10.7207 11.3306 11.3306 11.3767 11.3767 11.7146 11.7146 11.7920 11.7920 12.1495 12.1495 12.3145 12.3145 12.4756 12.4756 12.5279 12.5279 12.7901 12.7901 13.0702 13.0702 13.1200 13.1200 13.2246 13.2246 13.5268 13.5268 14.1638 14.1638 14.7388 14.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1561 ( 6835 PWs) bands (ev): -65.6648 -65.6648 -65.6632 -65.6632 -35.4459 -35.4459 -35.4415 -35.4415 -34.2606 -34.2606 -34.2560 -34.2560 -34.2245 -34.2245 -34.2193 -34.2193 0.5591 0.5591 1.2347 1.2347 6.7341 6.7341 7.1964 7.1964 8.1665 8.1665 8.9962 8.9962 9.0618 9.0618 9.4731 9.4731 10.5917 10.5917 10.6141 10.6141 10.7995 10.7995 11.3160 11.3160 11.5133 11.5133 11.7292 11.7292 11.8600 11.8600 12.0175 12.0175 12.2601 12.2601 12.4181 12.4181 12.6341 12.6341 12.8440 12.8440 13.0756 13.0756 13.1356 13.1356 13.2152 13.2152 13.5518 13.5518 14.2442 14.2442 15.0820 15.0820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3122 ( 6856 PWs) bands (ev): -65.6659 -65.6659 -65.6653 -65.6653 -35.4459 -35.4459 -35.4416 -35.4416 -34.2607 -34.2607 -34.2561 -34.2561 -34.2245 -34.2245 -34.2194 -34.2194 0.8120 0.8120 0.9902 0.9902 6.6698 6.6698 6.7783 6.7783 8.4848 8.4848 8.9794 8.9794 9.0543 9.0543 9.4713 9.4713 10.5629 10.5629 10.6058 10.6058 11.0259 11.0259 11.3948 11.3948 11.6936 11.6936 11.7334 11.7334 11.7584 11.7584 11.9357 11.9357 12.1595 12.1595 12.4357 12.4357 12.7680 12.7680 12.8314 12.8314 13.1133 13.1133 13.2122 13.2122 13.2561 13.2561 13.3599 13.3599 14.5466 14.5466 15.4879 15.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6844 PWs) bands (ev): -65.6647 -65.6647 -65.6647 -65.6647 -35.4440 -35.4440 -35.4440 -35.4440 -34.2590 -34.2590 -34.2590 -34.2590 -34.2219 -34.2219 -34.2219 -34.2219 1.0819 1.0819 1.0819 1.0819 6.8610 6.8610 6.8610 6.8610 8.4387 8.4387 8.4387 8.4387 9.1373 9.1373 9.1373 9.1373 10.5765 10.5765 10.5766 10.5766 10.9898 10.9898 10.9898 10.9898 11.5017 11.5017 11.5017 11.5017 11.9871 11.9871 11.9871 11.9871 12.2853 12.2853 12.2853 12.2853 12.5993 12.5993 12.5993 12.5993 13.0238 13.0238 13.0238 13.0238 13.5465 13.5465 13.5465 13.5465 14.2809 14.2809 14.2809 14.2809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1561 ( 6860 PWs) bands (ev): -65.6658 -65.6658 -65.6658 -65.6658 -35.4440 -35.4440 -35.4440 -35.4440 -34.2590 -34.2590 -34.2590 -34.2590 -34.2219 -34.2219 -34.2219 -34.2219 1.1172 1.1172 1.1172 1.1172 6.4888 6.4888 6.4888 6.4888 8.7205 8.7205 8.7205 8.7205 9.1518 9.1518 9.1518 9.1518 10.6633 10.6633 10.6633 10.6633 10.9736 10.9736 10.9736 10.9736 11.6490 11.6490 11.6490 11.6490 11.9715 11.9715 11.9715 11.9715 12.1595 12.1595 12.1595 12.1595 12.6675 12.6675 12.6675 12.6675 13.1375 13.1375 13.1375 13.1375 13.3522 13.3522 13.3522 13.3522 14.6835 14.6835 14.6835 14.6835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3122 ( 6864 PWs) bands (ev): -65.6661 -65.6661 -65.6661 -65.6661 -35.4441 -35.4441 -35.4440 -35.4440 -34.2590 -34.2590 -34.2590 -34.2590 -34.2219 -34.2219 -34.2219 -34.2219 1.1538 1.1538 1.1538 1.1538 6.2046 6.2046 6.2046 6.2046 8.8948 8.8948 8.8948 8.8948 9.1675 9.1675 9.1675 9.1675 10.7549 10.7549 10.7549 10.7549 10.9595 10.9595 10.9595 10.9595 11.8082 11.8082 11.8082 11.8082 11.9805 11.9805 11.9805 11.9805 12.0659 12.0659 12.0659 12.0659 12.7264 12.7264 12.7264 12.7264 13.1526 13.1526 13.1526 13.1526 13.2300 13.2300 13.2300 13.2300 15.4909 15.4909 15.4909 15.4909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 6828 PWs) bands (ev): -65.6637 -65.6637 -65.6631 -65.6631 -35.4467 -35.4467 -35.4401 -35.4401 -34.2610 -34.2610 -34.2541 -34.2541 -34.2260 -34.2260 -34.2180 -34.2180 0.0522 0.0522 1.3351 1.3351 6.9939 6.9939 8.1916 8.1916 8.6059 8.6059 8.7155 8.7155 8.9733 8.9733 9.4806 9.4806 10.3626 10.3626 10.6046 10.6046 10.9169 10.9169 11.1813 11.1813 11.5834 11.5834 11.6293 11.6293 11.8005 11.8005 12.1303 12.1303 12.5587 12.5587 12.6172 12.6172 12.6809 12.6809 12.8794 12.8794 12.9719 12.9719 13.0967 13.0967 13.2419 13.2419 13.3485 13.3485 13.6966 13.6966 14.2860 14.2860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9708 0.9708 0.0357 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1561 ( 6831 PWs) bands (ev): -65.6643 -65.6643 -65.6629 -65.6629 -35.4467 -35.4467 -35.4401 -35.4401 -34.2611 -34.2611 -34.2542 -34.2542 -34.2259 -34.2259 -34.2180 -34.2180 0.2114 0.2114 1.1332 1.1332 7.0302 7.0302 7.9577 7.9577 8.5989 8.5989 8.7020 8.7020 8.9530 8.9530 9.5607 9.5607 10.3649 10.3649 10.8000 10.8000 11.0191 11.0191 11.0860 11.0860 11.5408 11.5408 11.5650 11.5650 11.8316 11.8316 12.2487 12.2487 12.3367 12.3367 12.5091 12.5091 12.7728 12.7728 12.8392 12.8392 13.0386 13.0386 13.0599 13.0599 13.4202 13.4202 13.5863 13.5863 13.9047 13.9047 14.3437 14.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3122 ( 6848 PWs) bands (ev): -65.6654 -65.6654 -65.6644 -65.6644 -35.4467 -35.4467 -35.4402 -35.4402 -34.2611 -34.2611 -34.2542 -34.2542 -34.2259 -34.2259 -34.2182 -34.2182 0.5292 0.5292 0.7721 0.7721 7.3490 7.3490 7.4164 7.4164 8.5238 8.5238 8.8535 8.8535 8.8622 8.8622 9.6229 9.6229 10.3631 10.3631 10.8613 10.8613 11.0117 11.0117 11.2417 11.2417 11.4880 11.4880 11.6622 11.6622 12.0177 12.0177 12.0386 12.0386 12.2145 12.2145 12.3768 12.3768 12.8744 12.8744 12.9063 12.9063 13.0706 13.0706 13.1198 13.1198 13.4580 13.4580 13.9258 13.9258 14.1871 14.1871 14.3952 14.3952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9796 0.9796 0.8212 0.8212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 6848 PWs) bands (ev): -65.6650 -65.6650 -65.6647 -65.6647 -35.4459 -35.4459 -35.4421 -35.4421 -34.2608 -34.2608 -34.2569 -34.2569 -34.2244 -34.2244 -34.2197 -34.2197 0.5973 0.5973 1.4297 1.4297 7.3867 7.3867 7.4209 7.4209 7.7307 7.7307 8.9412 8.9412 8.9768 8.9768 9.2193 9.2193 10.3807 10.3807 10.4457 10.4457 10.8710 10.8710 11.0261 11.0261 11.6025 11.6025 11.7281 11.7281 11.8018 11.8018 12.0148 12.0148 12.2575 12.2575 12.4864 12.4864 12.5681 12.5681 12.8140 12.8140 13.0165 13.0165 13.2051 13.2051 13.3290 13.3290 13.4671 13.4671 14.1002 14.1002 14.1874 14.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1561 ( 6849 PWs) bands (ev): -65.6654 -65.6654 -65.6646 -65.6646 -35.4459 -35.4459 -35.4421 -35.4421 -34.2608 -34.2608 -34.2569 -34.2569 -34.2243 -34.2243 -34.2198 -34.2198 0.7190 0.7190 1.3238 1.3238 6.9612 6.9612 7.2028 7.2028 8.1590 8.1590 8.8729 8.8729 8.9569 8.9569 9.2415 9.2415 10.4687 10.4687 10.5774 10.5774 10.8635 10.8635 11.1528 11.1528 11.4558 11.4558 11.6306 11.6306 11.9184 11.9184 12.0936 12.0936 12.3007 12.3007 12.4921 12.4921 12.5724 12.5724 12.8857 12.8857 12.9645 12.9645 13.1745 13.1745 13.3241 13.3241 13.5784 13.5784 14.1821 14.1821 14.4149 14.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9544 0.9544 0.0602 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3122 ( 6846 PWs) bands (ev): -65.6651 -65.6651 -65.6645 -65.6645 -35.4459 -35.4459 -35.4421 -35.4421 -34.2609 -34.2609 -34.2568 -34.2568 -34.2243 -34.2243 -34.2198 -34.2198 0.9516 0.9516 1.1054 1.1054 6.8339 6.8339 6.9191 6.9191 8.5725 8.5725 8.6289 8.6289 8.8327 8.8327 9.2982 9.2982 10.5024 10.5024 10.7453 10.7453 10.9286 10.9286 11.2841 11.2841 11.3785 11.3785 11.5638 11.5638 11.9914 11.9914 12.0502 12.0502 12.3288 12.3288 12.4672 12.4672 12.7282 12.7282 12.8731 12.8731 13.0648 13.0648 13.1030 13.1030 13.3698 13.3698 13.4374 13.4374 14.5752 14.5752 14.6589 14.6589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 6870 PWs) bands (ev): -65.6665 -65.6665 -65.6665 -65.6665 -35.4444 -35.4444 -35.4443 -35.4443 -34.2598 -34.2598 -34.2592 -34.2592 -34.2225 -34.2225 -34.2217 -34.2217 1.1916 1.1916 1.1933 1.1933 6.9485 6.9485 6.9527 6.9527 8.5188 8.5188 8.5706 8.5706 9.0125 9.0125 9.0604 9.0604 10.4171 10.4171 10.4417 10.4417 10.9665 10.9665 10.9726 10.9726 11.5379 11.5379 11.5583 11.5583 11.8691 11.8691 11.8921 11.8921 12.2669 12.2669 12.2680 12.2680 12.6645 12.6645 12.6671 12.6671 13.0702 13.0702 13.0760 13.0760 13.4811 13.4811 13.5019 13.5019 14.2322 14.2322 14.2605 14.2605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1561 ( 6854 PWs) bands (ev): -65.6654 -65.6654 -65.6654 -65.6654 -35.4443 -35.4443 -35.4443 -35.4443 -34.2598 -34.2598 -34.2591 -34.2591 -34.2224 -34.2224 -34.2217 -34.2217 1.2223 1.2223 1.2242 1.2242 6.6628 6.6628 6.6676 6.6676 8.6415 8.6415 8.6482 8.6482 9.0778 9.0778 9.0905 9.0905 10.5326 10.5326 10.5516 10.5516 10.9597 10.9597 10.9712 10.9712 11.5650 11.5650 11.5706 11.5706 11.8893 11.8893 11.9191 11.9191 12.3091 12.3091 12.3205 12.3205 12.6695 12.6695 12.6709 12.6709 13.1291 13.1291 13.1334 13.1334 13.3568 13.3568 13.3708 13.3708 14.5734 14.5734 14.5927 14.5927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3122 ( 6852 PWs) bands (ev): -65.6651 -65.6651 -65.6651 -65.6651 -35.4443 -35.4443 -35.4443 -35.4443 -34.2598 -34.2598 -34.2591 -34.2591 -34.2225 -34.2225 -34.2217 -34.2217 1.2539 1.2539 1.2560 1.2560 6.4233 6.4233 6.4326 6.4326 8.7723 8.7723 8.8205 8.8205 8.9817 8.9817 9.0187 9.0187 10.6824 10.6824 10.7047 10.7047 10.9461 10.9461 10.9753 10.9753 11.5323 11.5323 11.5507 11.5507 11.9594 11.9594 11.9849 11.9849 12.3703 12.3703 12.3896 12.3896 12.6443 12.6443 12.6475 12.6475 13.1451 13.1451 13.1519 13.1519 13.2610 13.2610 13.2613 13.2613 15.0251 15.0251 15.0477 15.0477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 6866 PWs) bands (ev): -65.6659 -65.6659 -65.6658 -65.6658 -35.4457 -35.4457 -35.4435 -35.4435 -34.2611 -34.2611 -34.2587 -34.2587 -34.2237 -34.2237 -34.2209 -34.2209 1.0231 1.0231 1.5450 1.5450 7.1277 7.1277 7.3399 7.3399 8.2542 8.2542 8.5165 8.5165 8.9935 8.9935 9.4321 9.4321 10.2579 10.2579 10.3432 10.3432 10.6545 10.6545 10.8896 10.8896 11.6005 11.6005 11.6236 11.6236 11.8122 11.8122 12.0136 12.0136 12.0932 12.0932 12.3692 12.3692 12.5589 12.5589 12.8928 12.8928 12.9508 12.9508 13.2516 13.2516 13.3472 13.3472 13.5025 13.5025 13.8067 13.8067 14.1765 14.1765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9253 0.9253 0.1490 0.1490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1561 ( 6868 PWs) bands (ev): -65.6671 -65.6671 -65.6653 -65.6653 -35.4457 -35.4457 -35.4435 -35.4435 -34.2611 -34.2611 -34.2587 -34.2587 -34.2237 -34.2237 -34.2209 -34.2209 1.1097 1.1097 1.4882 1.4882 7.0072 7.0072 7.4374 7.4374 7.7313 7.7313 8.7520 8.7520 9.0357 9.0357 9.1874 9.1874 10.3257 10.3257 10.4972 10.4972 10.8388 10.8388 10.9359 10.9359 11.4334 11.4334 11.4564 11.4564 12.0576 12.0576 12.1168 12.1168 12.1750 12.1750 12.4341 12.4341 12.5418 12.5418 12.8126 12.8126 12.9965 12.9965 13.2582 13.2582 13.3011 13.3011 13.6388 13.6388 13.6998 13.6998 14.1847 14.1847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3122 ( 6854 PWs) bands (ev): -65.6655 -65.6655 -65.6649 -65.6649 -35.4457 -35.4457 -35.4435 -35.4435 -34.2611 -34.2611 -34.2586 -34.2586 -34.2237 -34.2237 -34.2210 -34.2210 1.2700 1.2700 1.3576 1.3576 6.8463 6.8463 7.5494 7.5494 7.6067 7.6067 8.5019 8.5019 8.9405 8.9405 9.1912 9.1912 10.4377 10.4377 10.6942 10.6942 10.9112 10.9112 11.1009 11.1009 11.2054 11.2054 11.4349 11.4349 12.0553 12.0553 12.1491 12.1491 12.4829 12.4829 12.5085 12.5085 12.5170 12.5170 12.7241 12.7241 13.0397 13.0397 13.1628 13.1628 13.4010 13.4010 13.5173 13.5173 13.6860 13.6860 14.1941 14.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 6876 PWs) bands (ev): -65.6666 -65.6666 -65.6666 -65.6666 -35.4449 -35.4449 -35.4449 -35.4449 -34.2608 -34.2608 -34.2601 -34.2601 -34.2228 -34.2228 -34.2221 -34.2221 1.4351 1.4351 1.4370 1.4370 6.9691 6.9691 6.9707 6.9707 8.7029 8.7029 8.7747 8.7747 9.1071 9.1071 9.1817 9.1817 10.2878 10.2878 10.3112 10.3112 10.6813 10.6813 10.6894 10.6894 11.5078 11.5078 11.5113 11.5113 11.8881 11.8881 11.8883 11.8883 12.1947 12.1947 12.2004 12.2004 12.6108 12.6108 12.6192 12.6192 13.0920 13.0920 13.0952 13.0952 13.4947 13.4947 13.5228 13.5228 13.9396 13.9396 13.9803 13.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1561 ( 6860 PWs) bands (ev): -65.6655 -65.6655 -65.6655 -65.6655 -35.4449 -35.4449 -35.4449 -35.4449 -34.2607 -34.2607 -34.2601 -34.2601 -34.2228 -34.2228 -34.2220 -34.2220 1.4551 1.4551 1.4573 1.4573 6.9458 6.9458 6.9560 6.9560 8.4212 8.4212 8.4291 8.4291 9.1761 9.1761 9.1787 9.1787 10.3768 10.3768 10.3945 10.3945 10.8205 10.8205 10.8256 10.8256 11.4206 11.4206 11.4212 11.4212 12.0059 12.0059 12.0294 12.0294 12.2432 12.2432 12.2589 12.2589 12.6230 12.6230 12.6262 12.6262 13.1126 13.1126 13.1144 13.1144 13.4219 13.4219 13.4447 13.4447 13.9929 13.9929 13.9934 13.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3122 ( 6856 PWs) bands (ev): -65.6652 -65.6652 -65.6652 -65.6652 -35.4449 -35.4449 -35.4449 -35.4449 -34.2607 -34.2607 -34.2601 -34.2601 -34.2228 -34.2228 -34.2220 -34.2220 1.4754 1.4754 1.4779 1.4779 6.9057 6.9057 6.9288 6.9288 8.2558 8.2558 8.3022 8.3022 9.0413 9.0413 9.0649 9.0649 10.4852 10.4852 10.4984 10.4984 10.9628 10.9628 10.9748 10.9748 11.3358 11.3358 11.3460 11.3460 12.0621 12.0621 12.0955 12.0955 12.3709 12.3709 12.3981 12.3981 12.5827 12.5827 12.5830 12.5830 13.1394 13.1394 13.1396 13.1396 13.3261 13.3261 13.3393 13.3393 14.0351 14.0351 14.0420 14.0420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 6828 PWs) bands (ev): -65.6632 -65.6632 -65.6632 -65.6632 -35.4451 -35.4451 -35.4451 -35.4451 -34.2608 -34.2608 -34.2608 -34.2608 -34.2225 -34.2225 -34.2225 -34.2225 1.5721 1.5721 1.5721 1.5721 6.8633 6.8633 6.8633 6.8633 9.0107 9.0107 9.0107 9.0107 9.2434 9.2434 9.2434 9.2434 10.3648 10.3648 10.3648 10.3648 10.3907 10.3907 10.3907 10.3907 11.4426 11.4426 11.4426 11.4426 11.8676 11.8676 11.8676 11.8676 12.1885 12.1885 12.1885 12.1885 12.5197 12.5197 12.5197 12.5197 13.0792 13.0792 13.0792 13.0792 13.6252 13.6252 13.6252 13.6252 13.8479 13.8479 13.8479 13.8479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1561 ( 6856 PWs) bands (ev): -65.6652 -65.6652 -65.6652 -65.6652 -35.4452 -35.4452 -35.4452 -35.4452 -34.2608 -34.2608 -34.2608 -34.2608 -34.2226 -34.2226 -34.2226 -34.2226 1.5858 1.5858 1.5858 1.5858 6.9596 6.9596 6.9597 6.9597 8.6571 8.6571 8.6571 8.6571 9.0379 9.0379 9.0379 9.0379 10.3874 10.3874 10.3874 10.3874 10.6894 10.6894 10.6894 10.6894 11.3946 11.3946 11.3946 11.3946 11.9956 11.9956 11.9956 11.9956 12.1807 12.1807 12.1807 12.1807 12.5814 12.5814 12.5814 12.5814 13.0825 13.0825 13.0825 13.0825 13.5438 13.5438 13.5438 13.5438 13.6417 13.6417 13.6417 13.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3122 ( 6848 PWs) bands (ev): -65.6646 -65.6646 -65.6646 -65.6646 -35.4452 -35.4452 -35.4452 -35.4452 -34.2609 -34.2609 -34.2609 -34.2609 -34.2225 -34.2225 -34.2225 -34.2225 1.5997 1.5997 1.5997 1.5997 7.0845 7.0845 7.0845 7.0845 8.3451 8.3451 8.3451 8.3451 8.8609 8.8609 8.8609 8.8609 10.3983 10.3983 10.3983 10.3983 10.9254 10.9254 10.9254 10.9254 11.3567 11.3567 11.3567 11.3567 12.1223 12.1223 12.1223 12.1223 12.1824 12.1824 12.1824 12.1824 12.6406 12.6406 12.6406 12.6406 13.0882 13.0882 13.0882 13.0882 13.3753 13.3753 13.3753 13.3753 13.6292 13.6292 13.6292 13.6292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.1561 ( 6832 PWs) bands (ev): -65.6644 -65.6644 -65.6629 -65.6629 -35.4469 -35.4469 -35.4393 -35.4393 -34.2610 -34.2610 -34.2530 -34.2530 -34.2265 -34.2265 -34.2174 -34.2174 0.0129 0.0129 1.0245 1.0245 6.8722 6.8722 8.1492 8.1492 8.5509 8.5509 8.9953 8.9953 9.2293 9.2293 9.9561 9.9561 10.3316 10.3316 10.8671 10.8671 11.0527 11.0527 11.1680 11.1680 11.5079 11.5079 11.5242 11.5242 11.7659 11.7659 12.1232 12.1232 12.4050 12.4050 12.5071 12.5071 12.6787 12.6787 12.8737 12.8737 12.9588 12.9588 13.1380 13.1380 13.4584 13.4584 13.5664 13.5664 14.1400 14.1400 14.3170 14.3170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9806 0.9806 0.0883 0.0883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.1561 ( 6835 PWs) bands (ev): -65.6648 -65.6648 -65.6632 -65.6632 -35.4459 -35.4459 -35.4415 -35.4415 -34.2606 -34.2606 -34.2560 -34.2560 -34.2245 -34.2245 -34.2193 -34.2193 0.5591 0.5591 1.2347 1.2347 6.7341 6.7341 7.1964 7.1964 8.1665 8.1665 8.9962 8.9962 9.0618 9.0618 9.4731 9.4731 10.5917 10.5917 10.6141 10.6141 10.7995 10.7995 11.3160 11.3160 11.5133 11.5133 11.7292 11.7292 11.8600 11.8600 12.0175 12.0175 12.2601 12.2601 12.4181 12.4181 12.6341 12.6341 12.8440 12.8440 13.0756 13.0756 13.1356 13.1356 13.2152 13.2152 13.5518 13.5518 14.2442 14.2442 15.0820 15.0820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.0000 ( 6828 PWs) bands (ev): -65.6637 -65.6637 -65.6631 -65.6631 -35.4467 -35.4467 -35.4401 -35.4401 -34.2610 -34.2610 -34.2541 -34.2541 -34.2260 -34.2260 -34.2180 -34.2180 0.0522 0.0522 1.3351 1.3351 6.9939 6.9939 8.1916 8.1916 8.6059 8.6059 8.7155 8.7155 8.9733 8.9733 9.4806 9.4806 10.3626 10.3626 10.6046 10.6046 10.9169 10.9169 11.1813 11.1813 11.5834 11.5834 11.6293 11.6293 11.8005 11.8005 12.1303 12.1303 12.5587 12.5587 12.6172 12.6172 12.6809 12.6809 12.8794 12.8794 12.9719 12.9719 13.0967 13.0967 13.2419 13.2419 13.3486 13.3486 13.6966 13.6966 14.2860 14.2860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9708 0.9708 0.0357 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.1561 ( 6831 PWs) bands (ev): -65.6643 -65.6643 -65.6629 -65.6629 -35.4467 -35.4467 -35.4401 -35.4401 -34.2611 -34.2611 -34.2542 -34.2542 -34.2259 -34.2259 -34.2180 -34.2180 0.2114 0.2114 1.1332 1.1332 7.0302 7.0302 7.9577 7.9577 8.5989 8.5989 8.7020 8.7020 8.9530 8.9530 9.5607 9.5607 10.3649 10.3649 10.8000 10.8000 11.0191 11.0191 11.0860 11.0860 11.5408 11.5408 11.5649 11.5649 11.8316 11.8316 12.2487 12.2487 12.3367 12.3367 12.5091 12.5091 12.7728 12.7728 12.8392 12.8392 13.0386 13.0386 13.0599 13.0599 13.4202 13.4202 13.5863 13.5863 13.9047 13.9047 14.3437 14.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.1561 ( 6831 PWs) bands (ev): -65.6643 -65.6643 -65.6629 -65.6629 -35.4467 -35.4467 -35.4401 -35.4401 -34.2611 -34.2611 -34.2542 -34.2542 -34.2259 -34.2259 -34.2180 -34.2180 0.2114 0.2114 1.1332 1.1332 7.0302 7.0302 7.9577 7.9577 8.5989 8.5989 8.7020 8.7020 8.9530 8.9530 9.5607 9.5607 10.3649 10.3649 10.8000 10.8000 11.0191 11.0191 11.0860 11.0860 11.5408 11.5408 11.5650 11.5650 11.8316 11.8316 12.2487 12.2487 12.3367 12.3367 12.5091 12.5091 12.7728 12.7728 12.8392 12.8392 13.0386 13.0386 13.0599 13.0599 13.4202 13.4202 13.5862 13.5862 13.9047 13.9047 14.3437 14.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.3122 ( 6848 PWs) bands (ev): -65.6654 -65.6654 -65.6644 -65.6644 -35.4467 -35.4467 -35.4402 -35.4402 -34.2611 -34.2611 -34.2542 -34.2542 -34.2259 -34.2259 -34.2182 -34.2182 0.5292 0.5292 0.7721 0.7721 7.3490 7.3490 7.4164 7.4164 8.5238 8.5238 8.8535 8.8535 8.8622 8.8622 9.6229 9.6229 10.3631 10.3631 10.8613 10.8613 11.0117 11.0117 11.2417 11.2417 11.4880 11.4880 11.6621 11.6621 12.0177 12.0177 12.0386 12.0386 12.2145 12.2145 12.3768 12.3768 12.8744 12.8744 12.9063 12.9063 13.0707 13.0707 13.1198 13.1198 13.4580 13.4580 13.9258 13.9258 14.1871 14.1871 14.3952 14.3952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9796 0.9796 0.8212 0.8212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 6848 PWs) bands (ev): -65.6650 -65.6650 -65.6647 -65.6647 -35.4459 -35.4459 -35.4421 -35.4421 -34.2608 -34.2608 -34.2569 -34.2569 -34.2244 -34.2244 -34.2197 -34.2197 0.5973 0.5973 1.4297 1.4297 7.3867 7.3867 7.4209 7.4209 7.7307 7.7307 8.9412 8.9412 8.9768 8.9768 9.2193 9.2193 10.3807 10.3807 10.4457 10.4457 10.8710 10.8710 11.0261 11.0261 11.6025 11.6025 11.7281 11.7281 11.8018 11.8018 12.0148 12.0148 12.2575 12.2575 12.4864 12.4864 12.5681 12.5681 12.8140 12.8140 13.0165 13.0165 13.2051 13.2051 13.3290 13.3290 13.4671 13.4671 14.1002 14.1002 14.1874 14.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1561 ( 6849 PWs) bands (ev): -65.6654 -65.6654 -65.6646 -65.6646 -35.4459 -35.4459 -35.4421 -35.4421 -34.2608 -34.2608 -34.2569 -34.2569 -34.2243 -34.2243 -34.2198 -34.2198 0.7190 0.7190 1.3238 1.3238 6.9612 6.9612 7.2028 7.2028 8.1590 8.1590 8.8729 8.8729 8.9569 8.9569 9.2415 9.2415 10.4687 10.4687 10.5774 10.5774 10.8635 10.8635 11.1528 11.1528 11.4558 11.4558 11.6306 11.6306 11.9184 11.9184 12.0936 12.0936 12.3007 12.3007 12.4921 12.4921 12.5724 12.5724 12.8857 12.8857 12.9645 12.9645 13.1745 13.1745 13.3241 13.3241 13.5784 13.5784 14.1821 14.1821 14.4149 14.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9544 0.9544 0.0602 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1561 ( 6849 PWs) bands (ev): -65.6654 -65.6654 -65.6646 -65.6646 -35.4459 -35.4459 -35.4421 -35.4421 -34.2608 -34.2608 -34.2569 -34.2569 -34.2244 -34.2244 -34.2198 -34.2198 0.7190 0.7190 1.3238 1.3238 6.9612 6.9612 7.2028 7.2028 8.1590 8.1590 8.8729 8.8729 8.9569 8.9569 9.2415 9.2415 10.4687 10.4687 10.5774 10.5774 10.8635 10.8635 11.1528 11.1528 11.4558 11.4558 11.6306 11.6306 11.9184 11.9184 12.0936 12.0936 12.3007 12.3007 12.4921 12.4921 12.5724 12.5724 12.8857 12.8857 12.9645 12.9645 13.1745 13.1745 13.3241 13.3241 13.5784 13.5784 14.1821 14.1821 14.4149 14.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9544 0.9544 0.0602 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1561 ( 6849 PWs) bands (ev): -65.6654 -65.6654 -65.6646 -65.6646 -35.4459 -35.4459 -35.4421 -35.4421 -34.2608 -34.2608 -34.2569 -34.2569 -34.2244 -34.2244 -34.2198 -34.2198 0.7190 0.7190 1.3238 1.3238 6.9612 6.9612 7.2028 7.2028 8.1590 8.1590 8.8729 8.8729 8.9569 8.9569 9.2415 9.2415 10.4687 10.4687 10.5774 10.5774 10.8635 10.8635 11.1528 11.1528 11.4558 11.4558 11.6306 11.6306 11.9184 11.9184 12.0936 12.0936 12.3007 12.3007 12.4921 12.4921 12.5724 12.5724 12.8857 12.8857 12.9645 12.9645 13.1745 13.1745 13.3241 13.3241 13.5784 13.5784 14.1820 14.1820 14.4149 14.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9544 0.9544 0.0602 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.3122 ( 6846 PWs) bands (ev): -65.6651 -65.6651 -65.6645 -65.6645 -35.4459 -35.4459 -35.4421 -35.4421 -34.2608 -34.2608 -34.2568 -34.2568 -34.2243 -34.2243 -34.2198 -34.2198 0.9516 0.9516 1.1054 1.1054 6.8339 6.8339 6.9191 6.9191 8.5725 8.5725 8.6289 8.6289 8.8327 8.8327 9.2982 9.2982 10.5024 10.5024 10.7453 10.7453 10.9286 10.9286 11.2841 11.2841 11.3785 11.3785 11.5638 11.5638 11.9914 11.9914 12.0502 12.0502 12.3288 12.3288 12.4672 12.4672 12.7282 12.7282 12.8731 12.8731 13.0648 13.0648 13.1030 13.1030 13.3698 13.3698 13.4374 13.4374 14.5752 14.5752 14.6589 14.6589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1561 ( 6854 PWs) bands (ev): -65.6654 -65.6654 -65.6654 -65.6654 -35.4443 -35.4443 -35.4443 -35.4443 -34.2598 -34.2598 -34.2591 -34.2591 -34.2224 -34.2224 -34.2217 -34.2217 1.2223 1.2223 1.2242 1.2242 6.6628 6.6628 6.6676 6.6676 8.6415 8.6415 8.6482 8.6482 9.0779 9.0779 9.0906 9.0906 10.5326 10.5326 10.5516 10.5516 10.9598 10.9598 10.9712 10.9712 11.5650 11.5650 11.5706 11.5706 11.8893 11.8893 11.9191 11.9191 12.3091 12.3091 12.3205 12.3205 12.6695 12.6695 12.6709 12.6709 13.1291 13.1291 13.1334 13.1334 13.3568 13.3568 13.3708 13.3708 14.5734 14.5734 14.5927 14.5927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.0000 ( 6866 PWs) bands (ev): -65.6659 -65.6659 -65.6658 -65.6658 -35.4457 -35.4457 -35.4435 -35.4435 -34.2611 -34.2611 -34.2587 -34.2587 -34.2237 -34.2237 -34.2209 -34.2209 1.0231 1.0231 1.5450 1.5450 7.1277 7.1277 7.3399 7.3399 8.2542 8.2542 8.5165 8.5165 8.9935 8.9935 9.4321 9.4321 10.2579 10.2579 10.3432 10.3432 10.6545 10.6545 10.8896 10.8896 11.6005 11.6005 11.6236 11.6236 11.8121 11.8121 12.0136 12.0136 12.0932 12.0932 12.3692 12.3692 12.5589 12.5589 12.8929 12.8929 12.9508 12.9508 13.2516 13.2516 13.3472 13.3472 13.5025 13.5025 13.8067 13.8067 14.1765 14.1765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9253 0.9253 0.1490 0.1490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1561 ( 6868 PWs) bands (ev): -65.6671 -65.6671 -65.6653 -65.6653 -35.4457 -35.4457 -35.4435 -35.4435 -34.2611 -34.2611 -34.2587 -34.2587 -34.2237 -34.2237 -34.2209 -34.2209 1.1097 1.1097 1.4882 1.4882 7.0072 7.0072 7.4374 7.4374 7.7313 7.7313 8.7520 8.7520 9.0357 9.0357 9.1874 9.1874 10.3257 10.3257 10.4972 10.4972 10.8388 10.8388 10.9359 10.9359 11.4334 11.4334 11.4564 11.4564 12.0576 12.0576 12.1168 12.1168 12.1750 12.1750 12.4341 12.4341 12.5418 12.5418 12.8126 12.8126 12.9965 12.9965 13.2582 13.2582 13.3011 13.3011 13.6388 13.6388 13.6998 13.6998 14.1847 14.1847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1561 ( 6868 PWs) bands (ev): -65.6671 -65.6671 -65.6653 -65.6653 -35.4457 -35.4457 -35.4435 -35.4435 -34.2611 -34.2611 -34.2587 -34.2587 -34.2237 -34.2237 -34.2209 -34.2209 1.1097 1.1097 1.4882 1.4882 7.0072 7.0072 7.4374 7.4374 7.7313 7.7313 8.7520 8.7520 9.0357 9.0357 9.1874 9.1874 10.3257 10.3257 10.4972 10.4972 10.8388 10.8388 10.9359 10.9359 11.4334 11.4334 11.4564 11.4564 12.0576 12.0576 12.1168 12.1168 12.1750 12.1750 12.4341 12.4341 12.5418 12.5418 12.8126 12.8126 12.9965 12.9965 13.2582 13.2582 13.3011 13.3011 13.6388 13.6388 13.6998 13.6998 14.1847 14.1847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.3122 ( 6854 PWs) bands (ev): -65.6655 -65.6655 -65.6649 -65.6649 -35.4457 -35.4457 -35.4435 -35.4435 -34.2611 -34.2611 -34.2586 -34.2586 -34.2237 -34.2237 -34.2210 -34.2210 1.2700 1.2700 1.3576 1.3576 6.8463 6.8463 7.5494 7.5494 7.6067 7.6067 8.5019 8.5019 8.9405 8.9405 9.1912 9.1912 10.4376 10.4376 10.6942 10.6942 10.9112 10.9112 11.1009 11.1009 11.2054 11.2054 11.4349 11.4349 12.0553 12.0553 12.1491 12.1491 12.4829 12.4829 12.5085 12.5085 12.5170 12.5170 12.7241 12.7241 13.0397 13.0397 13.1628 13.1628 13.4010 13.4010 13.5173 13.5173 13.6860 13.6860 14.1941 14.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1561 ( 6860 PWs) bands (ev): -65.6655 -65.6655 -65.6655 -65.6655 -35.4449 -35.4449 -35.4449 -35.4449 -34.2607 -34.2607 -34.2601 -34.2601 -34.2228 -34.2228 -34.2220 -34.2220 1.4551 1.4551 1.4573 1.4573 6.9458 6.9458 6.9560 6.9560 8.4212 8.4212 8.4291 8.4291 9.1761 9.1761 9.1787 9.1787 10.3768 10.3768 10.3945 10.3945 10.8205 10.8205 10.8256 10.8256 11.4206 11.4206 11.4212 11.4212 12.0059 12.0059 12.0294 12.0294 12.2433 12.2433 12.2589 12.2589 12.6230 12.6230 12.6262 12.6262 13.1126 13.1126 13.1144 13.1144 13.4219 13.4219 13.4447 13.4447 13.9929 13.9929 13.9934 13.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9271 ev ! total energy = -573.02946301 Ry Harris-Foulkes estimate = -573.02946302 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -229.57059105 Ry hartree contribution = 153.12476075 Ry xc contribution = -130.06016380 Ry ewald contribution = -366.52318972 Ry smearing contrib. (-TS) = -0.00027919 Ry convergence has been achieved in 17 iterations Writing output data file MnFeAs.save init_run : 3.08s CPU 3.18s WALL ( 1 calls) electrons : 140.10s CPU 142.10s WALL ( 1 calls) Called by init_run: wfcinit : 2.89s CPU 2.95s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 121.53s CPU 123.23s WALL ( 17 calls) sum_band : 17.52s CPU 17.76s WALL ( 17 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 18 calls) v_h : 0.00s CPU 0.00s WALL ( 18 calls) v_xc : 0.05s CPU 0.05s WALL ( 18 calls) newd : 0.99s CPU 1.01s WALL ( 18 calls) mix_rho : 0.04s CPU 0.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.56s WALL ( 1645 calls) cegterg : 114.63s CPU 116.01s WALL ( 799 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.97s WALL ( 799 calls) addusdens : 0.41s CPU 0.41s WALL ( 17 calls) Called by *egterg: h_psi : 75.29s CPU 76.41s WALL ( 2896 calls) s_psi : 4.00s CPU 3.85s WALL ( 2896 calls) g_psi : 0.22s CPU 0.20s WALL ( 2050 calls) cdiaghg : 23.08s CPU 23.39s WALL ( 2849 calls) cegterg:over : 4.54s CPU 4.64s WALL ( 2050 calls) cegterg:upda : 3.91s CPU 3.90s WALL ( 2050 calls) cegterg:last : 1.72s CPU 1.74s WALL ( 846 calls) cdiaghg:chol : 1.34s CPU 1.38s WALL ( 2849 calls) cdiaghg:inve : 0.96s CPU 0.88s WALL ( 2849 calls) cdiaghg:para : 1.54s CPU 1.57s WALL ( 5698 calls) Called by h_psi: h_psi:vloc : 64.04s CPU 64.94s WALL ( 2896 calls) h_psi:vnl : 10.93s CPU 11.11s WALL ( 2896 calls) add_vuspsi : 5.68s CPU 5.81s WALL ( 2896 calls) General routines calbec : 7.10s CPU 7.22s WALL ( 3695 calls) fft : 0.08s CPU 0.08s WALL ( 338 calls) fftw : 72.55s CPU 73.58s WALL ( 673436 calls) Parallel routines fft_scatter : 26.65s CPU 27.27s WALL ( 673774 calls) PWSCF : 2m28.30s CPU 2m32.06s WALL This run was terminated on: 13: 8:32 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=