Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:26:36 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 36 22 6 1561 768 124 Max 38 23 7 1566 807 133 Sum 1305 805 241 56313 28241 4653 bravais-lattice index = 14 lattice parameter (alat) = 7.1485 a.u. unit-cell volume = 591.2933 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 7.148512 celldm(2)= 1.000000 celldm(3)= 1.618661 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 1.618661 ) 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 0.617795 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) F 7.00 18.99840 F( 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 0.1544486), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3088973), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1544486), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.3088973), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1544486), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.3088973), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1544486), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3088973), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1666667 0.1544486), wk = 0.0277778 k( 15) = ( 0.1666667 0.1666667 -0.3088973), wk = 0.0138889 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.1544486), wk = 0.0277778 k( 18) = ( 0.1666667 0.3333333 -0.3088973), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1544486), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.3088973), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 23) = ( 0.3333333 0.3333333 0.1544486), wk = 0.0277778 k( 24) = ( 0.3333333 0.3333333 -0.3088973), wk = 0.0138889 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1544486), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.3088973), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1544486), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3088973), wk = 0.0069444 k( 31) = ( 0.0000000 -0.1666667 0.1544486), wk = 0.0277778 k( 32) = ( 0.0000000 -0.3333333 0.1544486), wk = 0.0277778 k( 33) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.1544486), wk = 0.0138889 k( 35) = ( -0.1666667 0.1666667 0.1544486), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 -0.3088973), wk = 0.0138889 k( 37) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0277778 k( 38) = ( -0.1666667 -0.3333333 0.1544486), wk = 0.0277778 k( 39) = ( 0.3333333 -0.1666667 0.1544486), wk = 0.0277778 k( 40) = ( -0.3333333 0.1666667 0.1544486), wk = 0.0277778 k( 41) = ( 0.3333333 -0.1666667 -0.3088973), wk = 0.0277778 k( 42) = ( -0.1666667 0.5000000 0.1544486), wk = 0.0277778 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.1544486), wk = 0.0138889 k( 45) = ( -0.3333333 0.3333333 0.1544486), wk = 0.0138889 k( 46) = ( 0.3333333 -0.3333333 -0.3088973), wk = 0.0138889 k( 47) = ( -0.3333333 0.5000000 0.1544486), 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: 56313 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 28241 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 208, 48) NL pseudopotentials 0.15 Mb ( 104, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1562) G-vector shells 0.01 Mb ( 780) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 208, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.14 Mb ( 96, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 39.99603, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 25.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 5.8 secs total energy = -330.18670498 Ry Harris-Foulkes estimate = -330.72222136 Ry estimated scf accuracy < 0.65974140 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 3.1 total cpu time spent up to now is 9.8 secs total energy = -329.87982070 Ry Harris-Foulkes estimate = -330.96824553 Ry estimated scf accuracy < 3.97306949 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 5.0 negative rho (up, down): 1.159E-05 0.000E+00 total cpu time spent up to now is 15.9 secs total energy = -297.79324185 Ry Harris-Foulkes estimate = -364.05698669 Ry estimated scf accuracy < 52435.69521124 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 5.4 total cpu time spent up to now is 20.5 secs total energy = -330.49189787 Ry Harris-Foulkes estimate = -330.38237945 Ry estimated scf accuracy < 0.10647693 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 2.5 total cpu time spent up to now is 23.8 secs total energy = -330.53039288 Ry Harris-Foulkes estimate = -330.49769684 Ry estimated scf accuracy < 0.09040617 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 27.4 secs total energy = -330.52921153 Ry Harris-Foulkes estimate = -330.54048661 Ry estimated scf accuracy < 0.89083370 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.4 secs total energy = -330.53732909 Ry Harris-Foulkes estimate = -330.53766835 Ry estimated scf accuracy < 0.10118407 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 33.1 secs total energy = -330.53734379 Ry Harris-Foulkes estimate = -330.53753656 Ry estimated scf accuracy < 0.08228256 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 35.8 secs total energy = -330.53731200 Ry Harris-Foulkes estimate = -330.53742247 Ry estimated scf accuracy < 0.06407283 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 38.5 secs total energy = -330.53722989 Ry Harris-Foulkes estimate = -330.53732250 Ry estimated scf accuracy < 0.05579732 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 41.2 secs total energy = -330.53719350 Ry Harris-Foulkes estimate = -330.53724262 Ry estimated scf accuracy < 0.04983555 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 43.9 secs total energy = -330.53627546 Ry Harris-Foulkes estimate = -330.53719514 Ry estimated scf accuracy < 0.04530223 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 46.6 secs total energy = -330.53671879 Ry Harris-Foulkes estimate = -330.53672386 Ry estimated scf accuracy < 0.00003334 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-08, avg # of iterations = 3.6 total cpu time spent up to now is 50.2 secs total energy = -330.53673181 Ry Harris-Foulkes estimate = -330.53673255 Ry estimated scf accuracy < 0.00004409 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-08, avg # of iterations = 1.0 total cpu time spent up to now is 52.9 secs total energy = -330.53673218 Ry Harris-Foulkes estimate = -330.53673223 Ry estimated scf accuracy < 0.00000188 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 55.9 secs total energy = -330.53673224 Ry Harris-Foulkes estimate = -330.53673225 Ry estimated scf accuracy < 0.00000056 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 58.6 secs total energy = -330.53673224 Ry Harris-Foulkes estimate = -330.53673224 Ry estimated scf accuracy < 0.00000008 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.0 total cpu time spent up to now is 61.3 secs total energy = -330.53673224 Ry Harris-Foulkes estimate = -330.53673224 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 64.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3519 PWs) bands (ev): -15.8423 -15.8423 -15.6357 -15.6357 -5.2077 -5.2077 -5.2064 -5.2064 -5.1938 -5.1938 -5.0678 -5.0678 -3.0937 -3.0937 -3.0890 -3.0890 -3.0699 -3.0699 -2.9725 -2.9725 -2.8841 -2.8841 -2.8397 -2.8397 0.6336 0.6336 0.9548 0.9548 2.1518 2.1518 2.4530 2.4530 2.5467 2.5467 2.9793 2.9793 3.0413 3.0413 4.7316 4.7316 8.8576 8.8576 12.4928 12.4928 13.0053 13.0053 13.6692 13.6692 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1544 ( 3482 PWs) bands (ev): -15.8406 -15.8406 -15.6358 -15.6358 -5.2043 -5.2043 -5.2018 -5.2018 -5.1952 -5.1952 -5.0839 -5.0839 -3.1005 -3.1005 -3.0839 -3.0839 -3.0695 -3.0695 -2.9585 -2.9585 -2.8968 -2.8968 -2.8630 -2.8630 0.1241 0.1241 1.4755 1.4755 2.4039 2.4039 2.5239 2.5239 2.5663 2.5663 2.9707 2.9707 3.0343 3.0343 4.4942 4.4942 9.1339 9.1339 12.2982 12.2982 12.6421 12.6421 13.6262 13.6262 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3089 ( 3514 PWs) bands (ev): -15.8389 -15.8389 -15.6360 -15.6360 -5.2014 -5.2014 -5.1978 -5.1978 -5.1941 -5.1941 -5.1023 -5.1023 -3.1066 -3.1066 -3.0796 -3.0796 -3.0688 -3.0688 -2.9238 -2.9238 -2.9109 -2.9109 -2.9071 -2.9071 -0.1055 -0.1055 1.6169 1.6169 2.4783 2.4783 2.5867 2.5867 2.9578 2.9578 3.0264 3.0264 3.0724 3.0724 4.0503 4.0503 9.5972 9.5972 11.6396 11.6396 12.4363 12.4363 13.5820 14.2467 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3524 PWs) bands (ev): -15.8203 -15.8203 -15.6410 -15.6410 -5.2074 -5.2074 -5.1948 -5.1948 -5.1896 -5.1896 -5.0766 -5.0766 -3.0904 -3.0904 -3.0683 -3.0683 -3.0612 -3.0612 -2.9900 -2.9900 -2.8923 -2.8923 -2.8675 -2.8675 0.6135 0.6135 0.8320 0.8320 2.1154 2.1154 2.5704 2.5704 2.6484 2.6484 3.0564 3.0564 3.3381 3.3381 4.8069 4.8069 9.1294 9.1294 11.1333 11.1333 12.2719 12.2719 13.2595 13.2595 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1544 ( 3521 PWs) bands (ev): -15.8187 -15.8187 -15.6410 -15.6410 -5.2072 -5.2072 -5.1913 -5.1913 -5.1892 -5.1892 -5.0909 -5.0909 -3.1012 -3.1012 -3.0685 -3.0685 -3.0584 -3.0584 -2.9742 -2.9742 -2.9112 -2.9112 -2.8813 -2.8813 0.1848 0.1848 1.1557 1.1557 2.4187 2.4187 2.6192 2.6192 2.7090 2.7090 3.0510 3.0510 3.3901 3.3901 4.5906 4.5906 9.2409 9.2409 10.9807 10.9807 12.1345 12.1345 13.1768 13.1768 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3089 ( 3516 PWs) bands (ev): -15.8171 -15.8171 -15.6410 -15.6410 -5.2060 -5.2060 -5.1930 -5.1930 -5.1828 -5.1828 -5.1072 -5.1072 -3.1115 -3.1115 -3.0685 -3.0685 -3.0538 -3.0538 -2.9558 -2.9558 -2.9181 -2.9181 -2.9126 -2.9126 -0.0151 -0.0151 1.2365 1.2365 2.5663 2.5663 2.6667 2.6667 2.9498 2.9498 3.0452 3.0452 3.7125 3.7125 4.0809 4.0809 9.6345 9.6345 10.3325 10.3325 12.4468 12.4468 12.9549 12.9549 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3528 PWs) bands (ev): -15.7657 -15.7657 -15.6618 -15.6618 -5.2060 -5.2060 -5.1913 -5.1913 -5.1651 -5.1651 -5.0992 -5.0992 -3.0950 -3.0950 -3.0700 -3.0700 -3.0211 -3.0211 -2.9815 -2.9815 -2.9359 -2.9359 -2.8984 -2.8984 0.5322 0.5322 0.6255 0.6255 2.3493 2.3493 2.7568 2.7568 2.8650 2.8650 3.1252 3.1252 3.9355 3.9355 4.9219 4.9219 9.0293 9.0293 10.2590 10.2590 10.2791 10.2791 12.9185 12.9185 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1544 ( 3534 PWs) bands (ev): -15.7645 -15.7645 -15.6614 -15.6614 -5.2075 -5.2075 -5.1920 -5.1920 -5.1643 -5.1643 -5.1091 -5.1091 -3.1105 -3.1105 -3.0730 -3.0730 -3.0171 -3.0171 -2.9773 -2.9773 -2.9488 -2.9488 -2.9029 -2.9029 0.3093 0.3093 0.7241 0.7241 2.6113 2.6113 2.8491 2.8491 2.8842 2.8842 3.1245 3.1245 4.0178 4.0178 4.8634 4.8634 8.4584 8.4584 9.7461 9.7461 11.1043 11.1043 13.0835 13.0835 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3089 ( 3502 PWs) bands (ev): -15.7633 -15.7633 -15.6611 -15.6611 -5.2086 -5.2086 -5.1930 -5.1930 -5.1626 -5.1626 -5.1196 -5.1196 -3.1246 -3.1246 -3.0764 -3.0764 -3.0089 -3.0089 -2.9925 -2.9925 -2.9385 -2.9385 -2.9158 -2.9158 0.1880 0.1880 0.7390 0.7390 2.8063 2.8063 2.8845 2.8845 3.0090 3.0090 3.1230 3.1230 4.2450 4.2450 4.6570 4.6570 8.1635 8.1635 9.2589 9.2589 11.8912 11.8912 12.9663 12.9663 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3500 PWs) bands (ev): -15.7052 -15.7052 -15.7052 -15.7052 -5.2001 -5.2001 -5.2001 -5.2001 -5.1307 -5.1307 -5.1307 -5.1307 -3.0929 -3.0929 -3.0929 -3.0929 -2.9866 -2.9866 -2.9866 -2.9866 -2.9277 -2.9277 -2.9277 -2.9277 0.5113 0.5113 0.5113 0.5113 2.6848 2.6848 2.6848 2.6848 3.0723 3.0723 3.0723 3.0723 4.6093 4.6093 4.6093 4.6093 8.8375 8.8375 8.8375 8.8375 11.4697 11.4697 11.4697 11.4697 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1544 ( 3522 PWs) bands (ev): -15.7045 -15.7045 -15.7045 -15.7045 -5.2017 -5.2017 -5.2017 -5.2017 -5.1351 -5.1351 -5.1351 -5.1351 -3.1040 -3.1040 -3.1040 -3.1040 -2.9893 -2.9893 -2.9893 -2.9893 -2.9281 -2.9281 -2.9281 -2.9281 0.4616 0.4616 0.4616 0.4616 2.8502 2.8502 2.8502 2.8502 3.0749 3.0749 3.0749 3.0749 4.6719 4.6719 4.6719 4.6719 8.3258 8.3258 8.3258 8.3258 12.0792 12.0792 12.0792 12.0792 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3089 ( 3528 PWs) bands (ev): -15.7038 -15.7038 -15.7038 -15.7038 -5.2033 -5.2033 -5.2033 -5.2033 -5.1393 -5.1393 -5.1393 -5.1393 -3.1155 -3.1155 -3.1155 -3.1155 -2.9922 -2.9922 -2.9922 -2.9922 -2.9278 -2.9278 -2.9278 -2.9278 0.4182 0.4182 0.4182 0.4182 3.0081 3.0081 3.0081 3.0081 3.0781 3.0781 3.0781 3.0781 4.7574 4.7574 4.7574 4.7574 7.8896 7.8896 7.8896 7.8896 12.6025 12.6025 12.6025 12.6025 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3497 PWs) bands (ev): -15.8013 -15.8013 -15.6458 -15.6458 -5.2006 -5.2006 -5.1859 -5.1859 -5.1840 -5.1840 -5.0832 -5.0832 -3.0814 -3.0814 -3.0520 -3.0520 -3.0387 -3.0387 -2.9992 -2.9992 -2.9280 -2.9280 -2.8653 -2.8653 0.6342 0.6342 0.8418 0.8418 2.1855 2.1855 2.3491 2.3491 2.9144 2.9144 2.9623 2.9623 3.5706 3.5706 4.8749 4.8749 9.3822 9.3822 11.0507 11.0507 11.6896 11.6896 12.0527 12.0527 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1544 ( 3531 PWs) bands (ev): -15.7999 -15.7999 -15.6458 -15.6458 -5.1993 -5.1993 -5.1881 -5.1881 -5.1807 -5.1807 -5.0964 -5.0964 -3.0885 -3.0885 -3.0564 -3.0564 -3.0430 -3.0430 -2.9826 -2.9826 -2.9398 -2.9398 -2.8813 -2.8813 0.2750 0.2750 1.0736 1.0736 2.3472 2.3472 2.5619 2.5619 2.9336 2.9336 2.9628 2.9628 3.6557 3.6557 4.6966 4.6966 9.3630 9.3630 10.8755 10.8755 11.4092 11.4092 12.3169 12.3169 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3089 ( 3524 PWs) bands (ev): -15.7985 -15.7985 -15.6456 -15.6456 -5.1974 -5.1974 -5.1900 -5.1900 -5.1764 -5.1764 -5.1110 -5.1110 -3.0999 -3.0999 -3.0569 -3.0569 -3.0387 -3.0387 -2.9778 -2.9778 -2.9426 -2.9426 -2.9023 -2.9023 0.0971 0.0971 1.1299 1.1299 2.3840 2.3840 2.9238 2.9238 2.9296 2.9296 2.9609 2.9609 4.0825 4.0825 4.1565 4.1565 9.6412 9.6412 10.2203 10.2203 11.3166 11.3166 12.4521 12.4521 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3527 PWs) bands (ev): -15.7546 -15.7546 -15.6645 -15.6645 -5.1968 -5.1968 -5.1843 -5.1843 -5.1529 -5.1529 -5.0980 -5.0980 -3.0779 -3.0779 -3.0438 -3.0438 -3.0162 -3.0162 -2.9772 -2.9772 -2.9553 -2.9553 -2.8768 -2.8768 0.6603 0.6603 0.7960 0.7960 2.3315 2.3315 2.4373 2.4373 2.9819 2.9819 3.0744 3.0744 3.9428 3.9428 4.9032 4.9032 9.2608 9.2608 10.1881 10.1881 10.5975 10.5975 12.0476 12.0476 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1544 ( 3533 PWs) bands (ev): -15.7534 -15.7534 -15.6641 -15.6641 -5.1968 -5.1968 -5.1848 -5.1848 -5.1539 -5.1539 -5.1074 -5.1074 -3.0918 -3.0918 -3.0472 -3.0472 -3.0120 -3.0120 -2.9844 -2.9844 -2.9509 -2.9509 -2.8903 -2.8903 0.4713 0.4713 0.8647 0.8647 2.3545 2.3545 2.6920 2.6920 2.9802 2.9802 3.1180 3.1180 4.0693 4.0693 4.8663 4.8663 8.8010 8.8010 9.7020 9.7020 11.0755 11.0755 12.1242 12.1242 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3089 ( 3538 PWs) bands (ev): -15.7523 -15.7523 -15.6638 -15.6638 -5.1980 -5.1980 -5.1831 -5.1831 -5.1553 -5.1553 -5.1173 -5.1173 -3.1075 -3.1075 -3.0474 -3.0474 -2.9985 -2.9985 -2.9949 -2.9949 -2.9590 -2.9590 -2.8987 -2.8987 0.3591 0.3591 0.8735 0.8735 2.3876 2.3876 2.8804 2.8804 3.0106 3.0106 3.1545 3.1545 4.3813 4.3813 4.6572 4.6572 8.5819 8.5819 9.1953 9.1953 11.4286 11.4286 12.0012 12.0012 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3528 PWs) bands (ev): -15.7026 -15.7026 -15.7024 -15.7024 -5.1929 -5.1929 -5.1898 -5.1898 -5.1284 -5.1284 -5.1132 -5.1132 -3.0855 -3.0855 -3.0582 -3.0582 -3.0019 -3.0019 -2.9831 -2.9831 -2.9065 -2.9065 -2.9001 -2.9001 0.6995 0.6995 0.7140 0.7140 2.5103 2.5103 2.5280 2.5280 3.0477 3.0477 3.0535 3.0535 4.4902 4.4902 4.5141 4.5141 9.0284 9.0284 9.0781 9.0781 11.3954 11.3954 11.7018 11.7018 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1544 ( 3528 PWs) bands (ev): -15.7019 -15.7019 -15.7016 -15.7016 -5.1937 -5.1937 -5.1909 -5.1909 -5.1303 -5.1303 -5.1204 -5.1204 -3.1072 -3.1072 -3.0557 -3.0557 -2.9949 -2.9949 -2.9830 -2.9830 -2.9245 -2.9245 -2.9004 -2.9004 0.6509 0.6509 0.6695 0.6695 2.5873 2.5873 2.5986 2.5986 3.0920 3.0920 3.1087 3.1087 4.6045 4.6045 4.6279 4.6279 8.5280 8.5280 8.6221 8.6221 11.8227 11.8227 11.8860 11.8860 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3089 ( 3536 PWs) bands (ev): -15.7011 -15.7011 -15.7009 -15.7009 -5.1978 -5.1978 -5.1883 -5.1883 -5.1321 -5.1321 -5.1281 -5.1281 -3.1269 -3.1269 -3.0523 -3.0523 -2.9841 -2.9841 -2.9756 -2.9756 -2.9621 -2.9621 -2.8950 -2.8950 0.6083 0.6083 0.6303 0.6303 2.6484 2.6484 2.6524 2.6524 3.1407 3.1407 3.1678 3.1678 4.7489 4.7489 4.7713 4.7713 8.0964 8.0964 8.2113 8.2113 11.9725 11.9725 12.1394 12.1394 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3518 PWs) bands (ev): -15.7271 -15.7271 -15.6751 -15.6751 -5.1891 -5.1891 -5.1805 -5.1805 -5.1171 -5.1171 -5.0920 -5.0920 -3.0830 -3.0830 -3.0542 -3.0542 -2.9640 -2.9640 -2.9420 -2.9420 -2.9189 -2.9189 -2.8694 -2.8694 0.9634 0.9634 1.2149 1.2149 1.9464 1.9464 2.5298 2.5298 2.7945 2.7945 3.1049 3.1049 3.9416 3.9416 4.6751 4.6751 9.3655 9.3655 9.7428 9.7428 10.7870 10.7870 11.4786 11.4786 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1544 ( 3539 PWs) bands (ev): -15.7262 -15.7262 -15.6746 -15.6746 -5.1893 -5.1893 -5.1776 -5.1776 -5.1212 -5.1212 -5.1007 -5.1007 -3.0930 -3.0930 -3.0461 -3.0461 -2.9660 -2.9660 -2.9601 -2.9601 -2.9202 -2.9202 -2.8795 -2.8795 0.8880 0.8880 1.1704 1.1704 1.9960 1.9960 2.6418 2.6418 2.7707 2.7707 3.1460 3.1460 4.1606 4.1606 4.7428 4.7428 9.0880 9.0880 9.4863 9.4863 10.3763 10.3763 11.5906 11.5906 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3089 ( 3550 PWs) bands (ev): -15.7252 -15.7252 -15.6741 -15.6741 -5.1912 -5.1912 -5.1713 -5.1713 -5.1276 -5.1276 -5.1087 -5.1087 -3.1057 -3.1057 -3.0182 -3.0182 -2.9869 -2.9869 -2.9704 -2.9704 -2.9403 -2.9403 -2.8760 -2.8760 0.8231 0.8231 1.1334 1.1334 2.0492 2.0492 2.7146 2.7146 2.7536 2.7536 3.1805 3.1805 4.6089 4.6089 4.6153 4.6153 8.7973 8.7973 9.3034 9.3034 10.1156 10.1156 11.4912 11.4912 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3526 PWs) bands (ev): -15.6971 -15.6971 -15.6968 -15.6968 -5.1849 -5.1849 -5.1841 -5.1841 -5.0988 -5.0988 -5.0870 -5.0870 -3.0930 -3.0930 -3.0684 -3.0684 -2.9327 -2.9327 -2.9214 -2.9214 -2.8795 -2.8795 -2.8763 -2.8763 1.2318 1.2318 1.2720 1.2720 2.1936 2.1936 2.2100 2.2100 2.9129 2.9129 2.9643 2.9643 4.1764 4.1764 4.2180 4.2180 9.1337 9.1337 9.2564 9.2564 11.2336 11.2336 11.2369 11.2369 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1544 ( 3544 PWs) bands (ev): -15.6963 -15.6963 -15.6961 -15.6961 -5.1859 -5.1859 -5.1797 -5.1797 -5.1030 -5.1030 -5.0959 -5.0959 -3.1036 -3.1036 -3.0550 -3.0550 -2.9412 -2.9412 -2.9403 -2.9403 -2.8995 -2.8995 -2.8668 -2.8668 1.1996 1.1996 1.2455 1.2455 2.1919 2.1919 2.2096 2.2096 2.9253 2.9253 2.9763 2.9763 4.3910 4.3910 4.4266 4.4266 8.8451 8.8451 9.0456 9.0456 10.9337 10.9337 11.2494 11.2494 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3089 ( 3540 PWs) bands (ev): -15.6956 -15.6956 -15.6953 -15.6953 -5.1871 -5.1871 -5.1742 -5.1742 -5.1069 -5.1069 -5.1059 -5.1059 -3.1137 -3.1137 -3.0272 -3.0272 -2.9741 -2.9741 -2.9567 -2.9567 -2.9107 -2.9107 -2.8585 -2.8585 1.1686 1.1686 1.2194 1.2194 2.2003 2.2003 2.2185 2.2185 2.9284 2.9284 2.9790 2.9790 4.6221 4.6221 4.6527 4.6527 8.5575 8.5575 8.8118 8.8118 10.7393 10.7393 11.2951 11.2951 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3592 PWs) bands (ev): -15.6942 -15.6942 -15.6942 -15.6942 -5.1839 -5.1839 -5.1839 -5.1839 -5.0778 -5.0778 -5.0778 -5.0778 -3.0895 -3.0895 -3.0895 -3.0895 -2.8863 -2.8863 -2.8863 -2.8863 -2.8681 -2.8681 -2.8681 -2.8681 1.7196 1.7196 1.7196 1.7196 2.0756 2.0756 2.0756 2.0756 2.6910 2.6910 2.6910 2.6910 4.0019 4.0019 4.0019 4.0019 9.0504 9.0504 9.0504 9.0504 11.1948 11.1948 11.1948 11.1948 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1544 ( 3552 PWs) bands (ev): -15.6934 -15.6934 -15.6934 -15.6934 -5.1807 -5.1807 -5.1807 -5.1807 -5.0853 -5.0853 -5.0853 -5.0853 -3.0854 -3.0854 -3.0854 -3.0854 -2.9218 -2.9218 -2.9218 -2.9218 -2.8551 -2.8551 -2.8551 -2.8551 1.7776 1.7776 1.7776 1.7776 1.9773 1.9773 1.9773 1.9773 2.6528 2.6528 2.6528 2.6528 4.2675 4.2675 4.2675 4.2675 8.9541 8.9541 8.9541 8.9541 11.0784 11.0784 11.0784 11.0784 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3089 ( 3560 PWs) bands (ev): -15.6927 -15.6927 -15.6927 -15.6927 -5.1771 -5.1771 -5.1771 -5.1771 -5.0934 -5.0934 -5.0934 -5.0934 -3.0775 -3.0775 -3.0775 -3.0775 -2.9542 -2.9542 -2.9542 -2.9542 -2.8491 -2.8491 -2.8491 -2.8491 1.8254 1.8254 1.8254 1.8254 1.9128 1.9128 1.9128 1.9128 2.6082 2.6082 2.6082 2.6082 4.5289 4.5289 4.5289 4.5289 8.8564 8.8564 8.8564 8.8564 10.9461 10.9461 10.9461 10.9461 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.1544 ( 3521 PWs) bands (ev): -15.8187 -15.8187 -15.6410 -15.6410 -5.2072 -5.2072 -5.1913 -5.1913 -5.1892 -5.1892 -5.0909 -5.0909 -3.1012 -3.1012 -3.0685 -3.0685 -3.0584 -3.0584 -2.9742 -2.9742 -2.9112 -2.9112 -2.8813 -2.8813 0.1848 0.1848 1.1557 1.1557 2.4187 2.4187 2.6192 2.6192 2.7090 2.7090 3.0510 3.0510 3.3901 3.3901 4.5906 4.5906 9.2409 9.2409 10.9807 10.9807 12.1345 12.1345 13.1767 13.1768 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.1544 ( 3534 PWs) bands (ev): -15.7645 -15.7645 -15.6614 -15.6614 -5.2075 -5.2075 -5.1920 -5.1920 -5.1643 -5.1643 -5.1091 -5.1091 -3.1105 -3.1105 -3.0730 -3.0730 -3.0171 -3.0171 -2.9773 -2.9773 -2.9488 -2.9488 -2.9029 -2.9029 0.3093 0.3093 0.7241 0.7241 2.6113 2.6113 2.8491 2.8491 2.8842 2.8842 3.1245 3.1245 4.0178 4.0178 4.8634 4.8634 8.4584 8.4584 9.7461 9.7461 11.1043 11.1043 13.0835 13.0835 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.0000 ( 3497 PWs) bands (ev): -15.8013 -15.8013 -15.6458 -15.6458 -5.2006 -5.2006 -5.1859 -5.1859 -5.1840 -5.1840 -5.0832 -5.0832 -3.0814 -3.0814 -3.0520 -3.0520 -3.0387 -3.0387 -2.9992 -2.9992 -2.9280 -2.9280 -2.8653 -2.8653 0.6342 0.6342 0.8418 0.8418 2.1855 2.1855 2.3491 2.3491 2.9144 2.9144 2.9623 2.9623 3.5706 3.5706 4.8749 4.8749 9.3822 9.3822 11.0507 11.0507 11.6896 11.6896 12.0527 12.0527 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.1544 ( 3531 PWs) bands (ev): -15.7999 -15.7999 -15.6458 -15.6458 -5.1993 -5.1993 -5.1881 -5.1881 -5.1807 -5.1807 -5.0964 -5.0964 -3.0885 -3.0885 -3.0564 -3.0564 -3.0430 -3.0430 -2.9826 -2.9826 -2.9398 -2.9398 -2.8813 -2.8813 0.2750 0.2750 1.0736 1.0736 2.3472 2.3472 2.5619 2.5619 2.9336 2.9336 2.9628 2.9628 3.6557 3.6557 4.6966 4.6966 9.3630 9.3630 10.8755 10.8755 11.4092 11.4092 12.3169 12.3169 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 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.1544 ( 3531 PWs) bands (ev): -15.7999 -15.7999 -15.6458 -15.6458 -5.1993 -5.1993 -5.1881 -5.1881 -5.1807 -5.1807 -5.0964 -5.0964 -3.0885 -3.0885 -3.0564 -3.0564 -3.0430 -3.0430 -2.9826 -2.9826 -2.9398 -2.9398 -2.8813 -2.8813 0.2750 0.2750 1.0736 1.0736 2.3472 2.3472 2.5619 2.5619 2.9336 2.9336 2.9628 2.9628 3.6557 3.6557 4.6966 4.6966 9.3630 9.3630 10.8755 10.8755 11.4092 11.4092 12.3169 12.3169 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.3089 ( 3524 PWs) bands (ev): -15.7985 -15.7985 -15.6456 -15.6456 -5.1974 -5.1974 -5.1900 -5.1900 -5.1764 -5.1764 -5.1110 -5.1110 -3.0999 -3.0999 -3.0569 -3.0569 -3.0387 -3.0387 -2.9778 -2.9778 -2.9426 -2.9426 -2.9023 -2.9023 0.0971 0.0971 1.1299 1.1299 2.3840 2.3840 2.9238 2.9238 2.9296 2.9296 2.9609 2.9609 4.0825 4.0825 4.1565 4.1565 9.6412 9.6412 10.2203 10.2203 11.3166 11.3166 12.4521 12.4521 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 3527 PWs) bands (ev): -15.7546 -15.7546 -15.6645 -15.6645 -5.1968 -5.1968 -5.1843 -5.1843 -5.1529 -5.1529 -5.0980 -5.0980 -3.0779 -3.0779 -3.0438 -3.0438 -3.0162 -3.0162 -2.9772 -2.9772 -2.9553 -2.9553 -2.8768 -2.8768 0.6603 0.6603 0.7960 0.7960 2.3315 2.3315 2.4373 2.4373 2.9819 2.9819 3.0744 3.0744 3.9428 3.9428 4.9032 4.9032 9.2608 9.2608 10.1881 10.1881 10.5975 10.5975 12.0476 12.0476 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 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1544 ( 3533 PWs) bands (ev): -15.7534 -15.7534 -15.6641 -15.6641 -5.1968 -5.1968 -5.1848 -5.1848 -5.1539 -5.1539 -5.1074 -5.1074 -3.0918 -3.0918 -3.0472 -3.0472 -3.0120 -3.0120 -2.9844 -2.9844 -2.9509 -2.9509 -2.8903 -2.8903 0.4714 0.4714 0.8647 0.8647 2.3545 2.3545 2.6920 2.6920 2.9802 2.9802 3.1180 3.1180 4.0693 4.0693 4.8663 4.8663 8.8010 8.8010 9.7020 9.7020 11.0755 11.0755 12.1242 12.1242 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1544 ( 3533 PWs) bands (ev): -15.7534 -15.7534 -15.6641 -15.6641 -5.1968 -5.1968 -5.1848 -5.1848 -5.1539 -5.1539 -5.1074 -5.1074 -3.0918 -3.0918 -3.0472 -3.0472 -3.0120 -3.0120 -2.9844 -2.9844 -2.9509 -2.9509 -2.8903 -2.8903 0.4714 0.4714 0.8647 0.8647 2.3545 2.3545 2.6920 2.6920 2.9802 2.9802 3.1180 3.1180 4.0693 4.0693 4.8663 4.8663 8.8010 8.8010 9.7020 9.7020 11.0755 11.0755 12.1242 12.1242 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 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1544 ( 3533 PWs) bands (ev): -15.7534 -15.7534 -15.6641 -15.6641 -5.1968 -5.1968 -5.1848 -5.1848 -5.1539 -5.1539 -5.1074 -5.1074 -3.0918 -3.0918 -3.0472 -3.0472 -3.0120 -3.0120 -2.9844 -2.9844 -2.9509 -2.9509 -2.8903 -2.8903 0.4713 0.4713 0.8647 0.8647 2.3545 2.3545 2.6920 2.6920 2.9802 2.9802 3.1180 3.1180 4.0693 4.0693 4.8663 4.8663 8.8010 8.8010 9.7020 9.7020 11.0755 11.0755 12.1242 12.1242 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.3089 ( 3538 PWs) bands (ev): -15.7523 -15.7523 -15.6638 -15.6638 -5.1980 -5.1980 -5.1831 -5.1831 -5.1553 -5.1553 -5.1173 -5.1173 -3.1075 -3.1075 -3.0474 -3.0474 -2.9985 -2.9985 -2.9949 -2.9949 -2.9590 -2.9590 -2.8987 -2.8987 0.3591 0.3591 0.8735 0.8735 2.3876 2.3876 2.8804 2.8804 3.0106 3.0106 3.1545 3.1545 4.3813 4.3813 4.6572 4.6572 8.5819 8.5819 9.1953 9.1953 11.4286 11.4286 12.0012 12.0012 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 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1544 ( 3528 PWs) bands (ev): -15.7019 -15.7019 -15.7016 -15.7016 -5.1937 -5.1937 -5.1909 -5.1909 -5.1303 -5.1303 -5.1204 -5.1204 -3.1072 -3.1072 -3.0557 -3.0557 -2.9949 -2.9949 -2.9830 -2.9830 -2.9245 -2.9245 -2.9004 -2.9004 0.6509 0.6509 0.6695 0.6695 2.5873 2.5873 2.5986 2.5986 3.0920 3.0920 3.1087 3.1087 4.6045 4.6045 4.6279 4.6279 8.5280 8.5280 8.6221 8.6221 11.8227 11.8227 11.8860 11.8860 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.0000 ( 3518 PWs) bands (ev): -15.7271 -15.7271 -15.6751 -15.6751 -5.1891 -5.1891 -5.1805 -5.1805 -5.1171 -5.1171 -5.0920 -5.0920 -3.0830 -3.0830 -3.0542 -3.0542 -2.9640 -2.9640 -2.9420 -2.9420 -2.9189 -2.9189 -2.8694 -2.8694 0.9634 0.9634 1.2149 1.2149 1.9464 1.9464 2.5298 2.5298 2.7945 2.7945 3.1049 3.1049 3.9416 3.9416 4.6751 4.6751 9.3655 9.3655 9.7428 9.7428 10.7870 10.7870 11.4786 11.4786 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1544 ( 3539 PWs) bands (ev): -15.7262 -15.7262 -15.6746 -15.6746 -5.1893 -5.1893 -5.1776 -5.1776 -5.1212 -5.1212 -5.1007 -5.1007 -3.0930 -3.0930 -3.0461 -3.0461 -2.9660 -2.9660 -2.9601 -2.9601 -2.9202 -2.9202 -2.8795 -2.8795 0.8880 0.8880 1.1704 1.1704 1.9960 1.9960 2.6418 2.6418 2.7707 2.7707 3.1460 3.1460 4.1606 4.1606 4.7428 4.7428 9.0880 9.0880 9.4863 9.4863 10.3763 10.3763 11.5906 11.5906 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 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1544 ( 3539 PWs) bands (ev): -15.7262 -15.7262 -15.6746 -15.6746 -5.1893 -5.1893 -5.1776 -5.1776 -5.1212 -5.1212 -5.1007 -5.1007 -3.0930 -3.0930 -3.0461 -3.0461 -2.9660 -2.9660 -2.9601 -2.9601 -2.9202 -2.9202 -2.8795 -2.8795 0.8880 0.8880 1.1704 1.1704 1.9960 1.9960 2.6418 2.6418 2.7707 2.7707 3.1460 3.1460 4.1606 4.1606 4.7428 4.7428 9.0880 9.0880 9.4863 9.4863 10.3763 10.3763 11.5906 11.5906 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.3089 ( 3550 PWs) bands (ev): -15.7252 -15.7252 -15.6741 -15.6741 -5.1912 -5.1912 -5.1713 -5.1713 -5.1276 -5.1276 -5.1087 -5.1087 -3.1057 -3.1057 -3.0182 -3.0182 -2.9869 -2.9869 -2.9704 -2.9704 -2.9403 -2.9403 -2.8760 -2.8760 0.8231 0.8231 1.1334 1.1334 2.0492 2.0492 2.7146 2.7146 2.7536 2.7536 3.1805 3.1805 4.6089 4.6089 4.6153 4.6153 8.7973 8.7973 9.3034 9.3034 10.1156 10.1156 11.4912 11.4912 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 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1544 ( 3544 PWs) bands (ev): -15.6963 -15.6963 -15.6961 -15.6961 -5.1859 -5.1859 -5.1797 -5.1797 -5.1030 -5.1030 -5.0959 -5.0959 -3.1036 -3.1036 -3.0550 -3.0550 -2.9412 -2.9412 -2.9403 -2.9403 -2.8995 -2.8995 -2.8668 -2.8668 1.1996 1.1996 1.2455 1.2455 2.1919 2.1919 2.2096 2.2096 2.9253 2.9253 2.9763 2.9763 4.3910 4.3910 4.4266 4.4266 8.8451 8.8451 9.0456 9.0456 10.9337 10.9337 11.2494 11.2494 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7381 ev ! total energy = -330.53673224 Ry Harris-Foulkes estimate = -330.53673224 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.24131973 Ry hartree contribution = 85.22025712 Ry xc contribution = -83.51166867 Ry ewald contribution = -220.00400097 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file TlF.save init_run : 1.25s CPU 1.34s WALL ( 1 calls) electrons : 60.25s CPU 61.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 1.05s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 49.98s CPU 51.07s WALL ( 19 calls) sum_band : 9.36s CPU 9.57s WALL ( 19 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 20 calls) v_h : 0.01s CPU 0.00s WALL ( 20 calls) v_xc : 0.04s CPU 0.06s WALL ( 20 calls) newd : 0.77s CPU 0.79s WALL ( 20 calls) mix_rho : 0.06s CPU 0.05s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 1833 calls) cegterg : 47.71s CPU 48.56s WALL ( 893 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.97s WALL ( 893 calls) addusdens : 0.48s CPU 0.47s WALL ( 19 calls) Called by *egterg: h_psi : 30.66s CPU 31.31s WALL ( 2761 calls) s_psi : 2.32s CPU 2.27s WALL ( 2761 calls) g_psi : 0.08s CPU 0.07s WALL ( 1821 calls) cdiaghg : 11.40s CPU 11.50s WALL ( 2714 calls) cegterg:over : 1.18s CPU 1.23s WALL ( 1821 calls) cegterg:upda : 1.00s CPU 0.96s WALL ( 1821 calls) cegterg:last : 0.41s CPU 0.49s WALL ( 893 calls) cdiaghg:chol : 0.70s CPU 0.67s WALL ( 2714 calls) cdiaghg:inve : 0.35s CPU 0.38s WALL ( 2714 calls) cdiaghg:para : 0.64s CPU 0.65s WALL ( 5428 calls) Called by h_psi: h_psi:vloc : 27.19s CPU 27.73s WALL ( 2761 calls) h_psi:vnl : 3.40s CPU 3.50s WALL ( 2761 calls) add_vuspsi : 1.70s CPU 1.70s WALL ( 2761 calls) General routines calbec : 2.24s CPU 2.39s WALL ( 3654 calls) fft : 0.14s CPU 0.13s WALL ( 604 calls) ffts : 0.03s CPU 0.02s WALL ( 156 calls) fftw : 31.35s CPU 31.73s WALL ( 478076 calls) interpolate : 0.06s CPU 0.06s WALL ( 156 calls) Parallel routines fft_scatter : 12.78s CPU 13.02s WALL ( 478836 calls) PWSCF : 1m 4.44s CPU 1m 7.13s WALL This run was terminated on: 18:27:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=