Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:48:57 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 29 8 1560 1224 187 Max 35 30 9 1568 1240 193 Sum 2507 2133 611 112673 88743 13647 bravais-lattice index = 14 lattice parameter (alat) = 12.6933 a.u. unit-cell volume = 2176.5822 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 12.693289 celldm(2)= 1.004764 celldm(3)= 1.257704 celldm(4)= -0.004887 celldm(5)= -0.366014 celldm(6)= -0.394102 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.395980 0.923445 0.000000 ) a(3) = ( -0.460337 -0.204083 1.152501 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.428807 0.475357 ) b(2) = ( 0.000000 1.082901 0.191759 ) b(3) = ( 0.000000 0.000000 0.867678 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ge 4.00 72.64000 Ge( 1.00) Tl 13.00 204.38330 Tl( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2892260), wk = 0.0416667 k( 3) = ( 0.0000000 0.2707254 0.0479397), wk = 0.0416667 k( 4) = ( 0.0000000 0.2707254 0.3371657), wk = 0.0416667 k( 5) = ( 0.0000000 0.2707254 -0.2412863), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5414507 -0.0958794), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5414507 0.1933465), wk = 0.0416667 k( 8) = ( 0.2500000 0.1072018 0.1188393), wk = 0.0416667 k( 9) = ( 0.2500000 0.1072018 0.4080653), wk = 0.0416667 k( 10) = ( 0.2500000 0.1072018 -0.1703867), wk = 0.0416667 k( 11) = ( 0.2500000 0.3779272 0.1667790), wk = 0.0416667 k( 12) = ( 0.2500000 0.3779272 0.4560050), wk = 0.0416667 k( 13) = ( 0.2500000 0.3779272 -0.1224469), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4342490 0.0229599), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4342490 0.3121858), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4342490 -0.2662661), wk = 0.0416667 k( 17) = ( 0.2500000 -0.1635236 0.0708996), wk = 0.0416667 k( 18) = ( 0.2500000 -0.1635236 0.3601256), wk = 0.0416667 k( 19) = ( 0.2500000 -0.1635236 -0.2183264), wk = 0.0416667 k( 20) = ( -0.5000000 -0.2144036 -0.2376786), wk = 0.0208333 k( 21) = ( -0.5000000 -0.2144036 0.0515474), wk = 0.0416667 k( 22) = ( -0.5000000 0.0563218 -0.1897389), wk = 0.0416667 k( 23) = ( -0.5000000 0.0563218 0.0994871), wk = 0.0416667 k( 24) = ( -0.5000000 0.0563218 -0.4789649), wk = 0.0416667 k( 25) = ( -0.5000000 -0.7558543 -0.3335580), wk = 0.0208333 k( 26) = ( -0.5000000 -0.7558543 -0.0443321), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 112673 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 88743 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 314, 116) NL pseudopotentials 0.88 Mb ( 157, 368) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1565) G-vector shells 0.01 Mb ( 1503) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.22 Mb ( 314, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.30 Mb ( 368, 2, 116) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 95.99047, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 59.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 41.4 secs total energy = -615.13979551 Ry Harris-Foulkes estimate = -615.60013342 Ry estimated scf accuracy < 0.65293759 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 3.8 total cpu time spent up to now is 62.3 secs total energy = -615.07651787 Ry Harris-Foulkes estimate = -615.52773796 Ry estimated scf accuracy < 1.33798853 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 5.0 negative rho (up, down): 3.742E-02 0.000E+00 total cpu time spent up to now is 92.6 secs total energy = -554.90554498 Ry Harris-Foulkes estimate = -655.37676604 Ry estimated scf accuracy < 97105.95756958 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 8.8 total cpu time spent up to now is 123.0 secs total energy = -615.19332363 Ry Harris-Foulkes estimate = -615.27383809 Ry estimated scf accuracy < 1.56423145 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 139.3 secs total energy = -615.30563034 Ry Harris-Foulkes estimate = -615.33015374 Ry estimated scf accuracy < 5.31373839 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 155.0 secs total energy = -615.38904783 Ry Harris-Foulkes estimate = -615.36948946 Ry estimated scf accuracy < 0.15059873 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 3.3 total cpu time spent up to now is 171.0 secs total energy = -615.38920047 Ry Harris-Foulkes estimate = -615.39383437 Ry estimated scf accuracy < 0.35732737 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 186.0 secs total energy = -615.39286503 Ry Harris-Foulkes estimate = -615.39480646 Ry estimated scf accuracy < 0.21289909 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 199.5 secs total energy = -615.39364280 Ry Harris-Foulkes estimate = -615.39384296 Ry estimated scf accuracy < 0.14452588 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 213.0 secs total energy = -615.39352823 Ry Harris-Foulkes estimate = -615.39400104 Ry estimated scf accuracy < 0.15619175 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 226.3 secs total energy = -615.39366792 Ry Harris-Foulkes estimate = -615.39374568 Ry estimated scf accuracy < 0.12923505 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 239.6 secs total energy = -615.37250946 Ry Harris-Foulkes estimate = -615.39378157 Ry estimated scf accuracy < 0.13122492 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 3.0 total cpu time spent up to now is 258.4 secs total energy = -615.26135444 Ry Harris-Foulkes estimate = -615.50081448 Ry estimated scf accuracy < 13.55946840 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 3.0 total cpu time spent up to now is 276.6 secs total energy = -615.39183308 Ry Harris-Foulkes estimate = -615.39213909 Ry estimated scf accuracy < 0.03230588 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 2.5 total cpu time spent up to now is 292.0 secs total energy = -615.39189695 Ry Harris-Foulkes estimate = -615.39298065 Ry estimated scf accuracy < 0.05112020 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 2.0 total cpu time spent up to now is 306.6 secs total energy = -615.39244316 Ry Harris-Foulkes estimate = -615.39249600 Ry estimated scf accuracy < 0.00254763 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 8.4 total cpu time spent up to now is 329.0 secs total energy = -615.39245790 Ry Harris-Foulkes estimate = -615.39247261 Ry estimated scf accuracy < 0.00091108 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-07, avg # of iterations = 1.0 total cpu time spent up to now is 342.2 secs total energy = -615.39246143 Ry Harris-Foulkes estimate = -615.39246963 Ry estimated scf accuracy < 0.00052111 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-07, avg # of iterations = 1.1 total cpu time spent up to now is 355.8 secs total energy = -615.39246355 Ry Harris-Foulkes estimate = -615.39246689 Ry estimated scf accuracy < 0.00018761 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 371.1 secs total energy = -615.39245340 Ry Harris-Foulkes estimate = -615.39247760 Ry estimated scf accuracy < 0.00119061 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 386.7 secs total energy = -615.39246550 Ry Harris-Foulkes estimate = -615.39246563 Ry estimated scf accuracy < 0.00000188 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 402.5 secs total energy = -615.39246546 Ry Harris-Foulkes estimate = -615.39246575 Ry estimated scf accuracy < 0.00001106 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 418.4 secs total energy = -615.39246560 Ry Harris-Foulkes estimate = -615.39246569 Ry estimated scf accuracy < 0.00000206 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 1.3 total cpu time spent up to now is 436.5 secs total energy = -615.39246563 Ry Harris-Foulkes estimate = -615.39246565 Ry estimated scf accuracy < 0.00000023 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-10, avg # of iterations = 2.8 total cpu time spent up to now is 457.2 secs total energy = -615.39246552 Ry Harris-Foulkes estimate = -615.39246577 Ry estimated scf accuracy < 0.00001195 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-10, avg # of iterations = 2.1 total cpu time spent up to now is 485.1 secs total energy = -615.39246565 Ry Harris-Foulkes estimate = -615.39246565 Ry estimated scf accuracy < 0.00000020 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 499.7 secs total energy = -615.39246565 Ry Harris-Foulkes estimate = -615.39246565 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 515.6 secs total energy = -615.39246565 Ry Harris-Foulkes estimate = -615.39246565 Ry estimated scf accuracy < 0.00000018 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 531.9 secs total energy = -615.39246564 Ry Harris-Foulkes estimate = -615.39246565 Ry estimated scf accuracy < 0.00000033 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 548.0 secs total energy = -615.39246565 Ry Harris-Foulkes estimate = -615.39246565 Ry estimated scf accuracy < 0.00000014 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 563.9 secs total energy = -615.39246565 Ry Harris-Foulkes estimate = -615.39246565 Ry estimated scf accuracy < 0.00000002 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 1.3 total cpu time spent up to now is 579.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11099 PWs) bands (ev): -8.8038 -8.8038 -7.3977 -7.3977 -6.7256 -6.7256 -6.7058 -6.7058 -6.4870 -6.4870 -6.4558 -6.4558 -6.0873 -6.0873 -6.0790 -6.0790 -6.0483 -6.0483 -6.0427 -6.0427 -6.0221 -6.0221 -5.9539 -5.9539 -5.8775 -5.8775 -5.8274 -5.8274 -3.9265 -3.9265 -3.9253 -3.9253 -3.9084 -3.9084 -3.8928 -3.8928 -3.8839 -3.8839 -3.8707 -3.8707 -3.8554 -3.8554 -3.8346 -3.8346 -3.8330 -3.8330 -3.7878 -3.7878 -3.7798 -3.7798 -3.7565 -3.7565 -2.0540 -2.0540 -1.8369 -1.8369 0.1399 0.1399 0.2248 0.2248 0.9169 0.9169 1.0538 1.0538 1.1074 1.1074 1.4055 1.4055 1.8097 1.8097 2.0569 2.0569 2.9888 2.9888 3.0309 3.0309 3.3721 3.3721 3.5651 3.5651 3.6828 3.6828 3.9260 3.9260 3.9891 3.9891 4.0275 4.0275 4.3918 4.3918 4.4812 4.4812 4.7981 4.7981 4.9403 4.9403 6.9904 6.9904 7.5085 7.5085 8.3419 8.3419 8.3656 8.3656 9.1815 9.1815 9.1925 9.1925 9.4976 9.4976 9.9660 9.9660 10.1299 10.1299 10.1358 10.1358 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2892 ( 11098 PWs) bands (ev): -8.7788 -8.7788 -7.4837 -7.4837 -6.7073 -6.7073 -6.6777 -6.6777 -6.4951 -6.4951 -6.4744 -6.4744 -6.0903 -6.0903 -6.0846 -6.0846 -6.0560 -6.0560 -6.0381 -6.0381 -6.0203 -6.0203 -5.9466 -5.9466 -5.8420 -5.8420 -5.8177 -5.8177 -3.9349 -3.9349 -3.9299 -3.9299 -3.9081 -3.9081 -3.8978 -3.8978 -3.8763 -3.8763 -3.8678 -3.8678 -3.8485 -3.8485 -3.8352 -3.8352 -3.8288 -3.8288 -3.7879 -3.7879 -3.7604 -3.7604 -3.7522 -3.7522 -2.2294 -2.2294 -1.6156 -1.6156 0.1561 0.1561 0.6026 0.6026 0.7739 0.7739 0.9891 0.9891 1.1827 1.1827 1.3104 1.3104 1.3969 1.3969 2.2044 2.2044 2.5746 2.5746 2.8153 2.8153 3.0779 3.0779 3.5564 3.5564 3.8888 3.8888 4.0238 4.0238 4.1969 4.1969 4.3250 4.3250 4.4835 4.4835 4.6149 4.6149 4.7092 4.7092 4.8586 4.8586 7.2022 7.2022 8.1886 8.1886 8.3218 8.3218 8.6619 8.6619 8.9638 8.9638 9.2842 9.2842 9.4215 9.4215 9.7226 9.7226 9.9543 9.9543 10.1365 10.1365 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2707 0.0479 ( 11116 PWs) bands (ev): -8.7799 -8.7799 -7.3930 -7.3930 -6.7051 -6.7051 -6.6963 -6.6963 -6.5354 -6.5354 -6.4710 -6.4710 -6.0897 -6.0897 -6.0795 -6.0795 -6.0525 -6.0525 -6.0401 -6.0401 -6.0227 -6.0227 -5.9580 -5.9580 -5.9131 -5.9131 -5.8341 -5.8341 -3.9312 -3.9312 -3.9264 -3.9264 -3.9112 -3.9112 -3.8937 -3.8937 -3.8823 -3.8823 -3.8714 -3.8714 -3.8533 -3.8533 -3.8375 -3.8375 -3.8265 -3.8265 -3.8036 -3.8036 -3.7791 -3.7791 -3.7528 -3.7528 -2.1113 -2.1113 -1.6480 -1.6480 0.2064 0.2064 0.3823 0.3823 0.6168 0.6168 0.9026 0.9026 1.1072 1.1072 1.5203 1.5203 1.8251 1.8251 2.2887 2.2887 2.8333 2.8333 3.0157 3.0157 3.3841 3.3841 3.6350 3.6350 3.7128 3.7128 3.9578 3.9578 4.0071 4.0071 4.1622 4.1622 4.3278 4.3278 4.4524 4.4524 4.6533 4.6533 4.7826 4.7826 7.2744 7.2744 7.6486 7.6486 8.3236 8.3236 8.7849 8.7849 8.8881 8.8881 9.1166 9.1166 9.4778 9.4778 9.6875 9.6875 9.9135 9.9135 10.0955 10.0955 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2707 0.3372 ( 11099 PWs) bands (ev): -8.7592 -8.7592 -7.4511 -7.4511 -6.7044 -6.7044 -6.6833 -6.6833 -6.5556 -6.5556 -6.4748 -6.4748 -6.0917 -6.0917 -6.0836 -6.0836 -6.0551 -6.0551 -6.0320 -6.0320 -6.0214 -6.0214 -5.9514 -5.9514 -5.8821 -5.8821 -5.8310 -5.8310 -3.9349 -3.9349 -3.9275 -3.9275 -3.9079 -3.9079 -3.8991 -3.8991 -3.8747 -3.8747 -3.8614 -3.8614 -3.8497 -3.8497 -3.8365 -3.8365 -3.8268 -3.8268 -3.8123 -3.8123 -3.7728 -3.7728 -3.7450 -3.7450 -2.1556 -2.1556 -1.4926 -1.4926 0.1421 0.1421 0.5284 0.5284 0.6760 0.6760 0.8987 0.8987 1.0808 1.0808 1.3645 1.3645 1.5202 1.5202 2.3519 2.3519 2.5507 2.5507 2.7359 2.7359 3.3610 3.3610 3.7457 3.7457 3.9061 3.9061 4.0332 4.0332 4.1103 4.1103 4.2946 4.2946 4.4575 4.4575 4.5655 4.5655 4.6903 4.6903 4.8035 4.8035 7.0200 7.0200 7.9175 7.9175 8.2802 8.2802 8.8091 8.8091 9.0235 9.0235 9.2651 9.2651 9.4028 9.4028 9.6591 9.6591 9.9781 9.9781 10.1601 10.1601 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2707-0.2413 ( 11123 PWs) bands (ev): -8.7626 -8.7626 -7.4552 -7.4552 -6.7075 -6.7075 -6.6809 -6.6809 -6.5260 -6.5260 -6.4589 -6.4589 -6.0903 -6.0903 -6.0813 -6.0813 -6.0559 -6.0559 -6.0410 -6.0410 -6.0237 -6.0237 -5.9366 -5.9366 -5.9017 -5.9017 -5.8499 -5.8499 -3.9323 -3.9323 -3.9279 -3.9279 -3.9123 -3.9123 -3.9018 -3.9018 -3.8797 -3.8797 -3.8700 -3.8700 -3.8504 -3.8504 -3.8381 -3.8381 -3.8241 -3.8241 -3.7940 -3.7940 -3.7803 -3.7803 -3.7542 -3.7542 -2.1692 -2.1692 -1.4914 -1.4914 0.2060 0.2060 0.3897 0.3897 0.6553 0.6553 0.8235 0.8235 1.0271 1.0271 1.4646 1.4646 1.9504 1.9504 2.2599 2.2599 2.6168 2.6168 2.7369 2.7369 3.3470 3.3470 3.5498 3.5498 3.7681 3.7681 4.0783 4.0783 4.1806 4.1806 4.2533 4.2533 4.4396 4.4396 4.5111 4.5111 4.6638 4.6638 4.9334 4.9334 7.0472 7.0472 7.7682 7.7682 8.0944 8.0944 8.8106 8.8106 9.0528 9.0528 9.1998 9.1998 9.4912 9.4912 9.7050 9.7050 9.9380 9.9380 10.2202 10.2202 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5415-0.0959 ( 11088 PWs) bands (ev): -8.7551 -8.7551 -7.3884 -7.3884 -6.6923 -6.6923 -6.6608 -6.6608 -6.5601 -6.5601 -6.5344 -6.5344 -6.0921 -6.0921 -6.0750 -6.0750 -6.0583 -6.0583 -6.0368 -6.0368 -6.0123 -6.0123 -6.0029 -6.0029 -5.9281 -5.9281 -5.8275 -5.8275 -3.9350 -3.9350 -3.9243 -3.9243 -3.9154 -3.9154 -3.8967 -3.8967 -3.8806 -3.8806 -3.8664 -3.8664 -3.8602 -3.8602 -3.8372 -3.8372 -3.8166 -3.8166 -3.8145 -3.8145 -3.7706 -3.7706 -3.7631 -3.7631 -2.1562 -2.1562 -1.4700 -1.4700 0.2848 0.2848 0.3002 0.3002 0.6759 0.6759 0.8826 0.8826 1.1511 1.1511 1.5201 1.5201 1.8125 1.8125 2.3718 2.3718 2.4060 2.4060 3.0380 3.0380 3.4203 3.4203 3.6643 3.6643 3.7155 3.7155 3.9252 3.9252 4.1522 4.1522 4.3073 4.3073 4.3431 4.3431 4.5388 4.5388 4.6489 4.6489 4.6897 4.6897 7.3919 7.3919 8.0309 8.0309 8.3364 8.3364 8.5861 8.5861 8.8755 8.8755 9.1117 9.1117 9.1213 9.1213 9.3850 9.3850 9.6655 9.6655 9.9737 9.9737 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5415 0.1933 ( 11109 PWs) bands (ev): -8.7425 -8.7425 -7.4214 -7.4214 -6.7034 -6.7034 -6.6859 -6.6859 -6.5344 -6.5344 -6.5162 -6.5162 -6.0909 -6.0909 -6.0794 -6.0794 -6.0550 -6.0550 -6.0404 -6.0404 -6.0096 -6.0096 -5.9943 -5.9943 -5.8980 -5.8980 -5.8629 -5.8629 -3.9307 -3.9307 -3.9264 -3.9264 -3.9146 -3.9146 -3.9040 -3.9040 -3.8757 -3.8757 -3.8699 -3.8699 -3.8539 -3.8539 -3.8417 -3.8417 -3.8198 -3.8198 -3.8110 -3.8110 -3.7828 -3.7828 -3.7509 -3.7509 -2.0923 -2.0923 -1.3717 -1.3717 0.2016 0.2016 0.2443 0.2443 0.5513 0.5513 0.9083 0.9083 0.9971 0.9971 1.6306 1.6306 1.8492 1.8492 2.3005 2.3005 2.5543 2.5543 2.7185 2.7185 3.5676 3.5676 3.6378 3.6378 3.9026 3.9026 4.0709 4.0709 4.1094 4.1094 4.1926 4.1926 4.3828 4.3828 4.5646 4.5646 4.7211 4.7211 4.8024 4.8024 7.2494 7.2494 7.8041 7.8041 8.0062 8.0062 8.4655 8.4655 8.7760 8.7760 8.9369 8.9369 9.4468 9.4468 9.6565 9.6565 9.9686 9.9686 10.1169 10.1169 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1072 0.1188 ( 11105 PWs) bands (ev): -8.7599 -8.7599 -7.4051 -7.4051 -6.8144 -6.8144 -6.6759 -6.6759 -6.4915 -6.4915 -6.4288 -6.4288 -6.0887 -6.0887 -6.0823 -6.0823 -6.0511 -6.0511 -6.0425 -6.0425 -6.0214 -6.0214 -5.9704 -5.9704 -5.8887 -5.8887 -5.8429 -5.8429 -3.9355 -3.9355 -3.9294 -3.9294 -3.9081 -3.9081 -3.8965 -3.8965 -3.8791 -3.8791 -3.8721 -3.8721 -3.8574 -3.8574 -3.8409 -3.8409 -3.8272 -3.8272 -3.7982 -3.7982 -3.7900 -3.7900 -3.7703 -3.7703 -2.1088 -2.1088 -1.5234 -1.5234 -0.1751 -0.1751 0.3899 0.3899 0.5711 0.5711 0.9750 0.9750 1.2493 1.2493 1.5178 1.5178 1.6276 1.6276 2.3734 2.3734 2.8231 2.8231 3.0476 3.0476 3.2722 3.2722 3.7649 3.7649 3.8242 3.8242 4.0064 4.0064 4.1023 4.1023 4.1938 4.1938 4.4508 4.4508 4.5649 4.5649 4.8044 4.8044 5.0038 5.0038 7.3834 7.3834 7.7710 7.7710 8.0841 8.0841 8.3269 8.3269 8.6168 8.6168 9.0024 9.0024 9.2531 9.2531 9.4572 9.4572 9.9132 9.9132 10.1042 10.1042 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1072 0.4081 ( 11099 PWs) bands (ev): -8.7387 -8.7387 -7.4772 -7.4772 -6.8244 -6.8244 -6.6261 -6.6261 -6.4989 -6.4989 -6.4397 -6.4397 -6.0909 -6.0909 -6.0854 -6.0854 -6.0547 -6.0547 -6.0384 -6.0384 -6.0200 -6.0200 -5.9643 -5.9643 -5.8691 -5.8691 -5.8318 -5.8318 -3.9363 -3.9363 -3.9305 -3.9305 -3.9082 -3.9082 -3.9009 -3.9009 -3.8780 -3.8780 -3.8651 -3.8651 -3.8521 -3.8521 -3.8414 -3.8414 -3.8310 -3.8310 -3.7962 -3.7962 -3.7830 -3.7830 -3.7652 -3.7652 -2.2270 -2.2270 -1.3248 -1.3248 -0.0211 -0.0211 0.2207 0.2207 0.6337 0.6337 0.8218 0.8218 1.3217 1.3217 1.5365 1.5365 1.7483 1.7483 2.0652 2.0652 2.5016 2.5016 2.9733 2.9733 3.1982 3.1982 3.6832 3.6832 3.9333 3.9333 4.0041 4.0041 4.2510 4.2510 4.3174 4.3174 4.5497 4.5497 4.6350 4.6350 4.9567 4.9567 5.0925 5.0925 7.1713 7.1713 7.7837 7.7837 8.1075 8.1075 8.6290 8.6290 8.8328 8.8328 9.1637 9.1637 9.4093 9.4093 9.5136 9.5136 9.8291 9.8291 9.9777 9.9777 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1072-0.1704 ( 11117 PWs) bands (ev): -8.7536 -8.7536 -7.4415 -7.4415 -6.8207 -6.8207 -6.6501 -6.6501 -6.4754 -6.4754 -6.4162 -6.4162 -6.0890 -6.0890 -6.0832 -6.0832 -6.0543 -6.0543 -6.0421 -6.0421 -6.0180 -6.0180 -5.9687 -5.9687 -5.8925 -5.8925 -5.8501 -5.8501 -3.9338 -3.9338 -3.9290 -3.9290 -3.9144 -3.9144 -3.9016 -3.9016 -3.8788 -3.8788 -3.8683 -3.8683 -3.8533 -3.8533 -3.8384 -3.8384 -3.8288 -3.8288 -3.7990 -3.7990 -3.7929 -3.7929 -3.7733 -3.7733 -2.1549 -2.1549 -1.4699 -1.4699 -0.0775 -0.0775 0.2767 0.2767 0.4257 0.4257 0.8518 0.8518 1.4115 1.4115 1.6648 1.6648 1.9091 1.9091 2.2307 2.2307 2.6721 2.6721 3.0629 3.0629 3.1834 3.1834 3.5419 3.5419 3.9369 3.9369 4.0873 4.0873 4.1540 4.1540 4.3725 4.3725 4.4701 4.4701 4.5228 4.5228 4.7518 4.7518 4.9424 4.9424 7.2716 7.2716 7.5624 7.5624 8.0584 8.0584 8.5515 8.5515 8.7602 8.7602 9.0179 9.0179 9.3191 9.3191 9.6143 9.6143 9.8174 9.8174 10.0972 10.0972 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3779 0.1668 ( 11101 PWs) bands (ev): -8.7346 -8.7346 -7.4002 -7.4002 -6.8184 -6.8184 -6.6391 -6.6391 -6.5268 -6.5268 -6.4644 -6.4644 -6.0915 -6.0915 -6.0797 -6.0797 -6.0531 -6.0531 -6.0428 -6.0428 -6.0203 -6.0203 -5.9861 -5.9861 -5.9349 -5.9349 -5.8265 -5.8265 -3.9373 -3.9373 -3.9280 -3.9280 -3.9106 -3.9106 -3.8977 -3.8977 -3.8823 -3.8823 -3.8697 -3.8697 -3.8576 -3.8576 -3.8423 -3.8423 -3.8235 -3.8235 -3.8141 -3.8141 -3.7898 -3.7898 -3.7633 -3.7633 -2.1615 -2.1615 -1.2839 -1.2839 -0.0788 -0.0788 0.1686 0.1686 0.5658 0.5658 1.0525 1.0525 1.1663 1.1663 1.5578 1.5578 1.7587 1.7587 2.3830 2.3830 2.4755 2.4755 3.0620 3.0620 3.4382 3.4382 3.8054 3.8054 3.8715 3.8715 4.0012 4.0012 4.1549 4.1549 4.2611 4.2611 4.4055 4.4055 4.5807 4.5807 4.6608 4.6608 5.1136 5.1136 7.5273 7.5273 7.7346 7.7346 7.8762 7.8762 8.5433 8.5433 8.8680 8.8680 9.0144 9.0144 9.2017 9.2017 9.3978 9.3978 9.5686 9.5686 9.8730 9.8730 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3779 0.4560 ( 11108 PWs) bands (ev): -8.7235 -8.7235 -7.4322 -7.4322 -6.8376 -6.8376 -6.6421 -6.6421 -6.5090 -6.5090 -6.4426 -6.4426 -6.0899 -6.0899 -6.0828 -6.0828 -6.0525 -6.0525 -6.0406 -6.0406 -6.0181 -6.0181 -5.9789 -5.9789 -5.9148 -5.9148 -5.8581 -5.8581 -3.9341 -3.9341 -3.9277 -3.9277 -3.9145 -3.9145 -3.9046 -3.9046 -3.8752 -3.8752 -3.8665 -3.8665 -3.8573 -3.8573 -3.8448 -3.8448 -3.8238 -3.8238 -3.8113 -3.8113 -3.7950 -3.7950 -3.7663 -3.7663 -2.1059 -2.1059 -1.2135 -1.2135 -0.0728 -0.0728 0.1873 0.1873 0.4653 0.4653 0.5188 0.5188 1.4184 1.4184 1.6994 1.6994 1.8854 1.8854 2.2791 2.2791 2.6957 2.6957 2.9401 2.9401 3.4049 3.4049 3.6954 3.6954 3.8200 3.8200 4.0135 4.0135 4.2401 4.2401 4.2861 4.2861 4.4421 4.4421 4.6986 4.6986 4.8352 4.8352 4.9538 4.9538 7.2141 7.2141 7.7100 7.7100 7.9337 7.9337 8.2673 8.2673 8.6456 8.6456 9.1041 9.1041 9.3075 9.3075 9.5116 9.5116 9.8797 9.8797 9.9710 9.9710 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3779-0.1224 ( 11113 PWs) bands (ev): -8.7313 -8.7313 -7.4247 -7.4247 -6.8237 -6.8237 -6.6356 -6.6356 -6.4994 -6.4994 -6.4427 -6.4427 -6.0922 -6.0922 -6.0757 -6.0757 -6.0563 -6.0563 -6.0424 -6.0424 -6.0190 -6.0190 -5.9731 -5.9731 -5.9369 -5.9369 -5.8613 -5.8613 -3.9355 -3.9355 -3.9250 -3.9250 -3.9170 -3.9170 -3.9014 -3.9014 -3.8777 -3.8777 -3.8699 -3.8699 -3.8567 -3.8567 -3.8419 -3.8419 -3.8231 -3.8231 -3.8146 -3.8146 -3.7911 -3.7911 -3.7766 -3.7766 -2.1434 -2.1434 -1.2992 -1.2992 0.0333 0.0333 0.2054 0.2054 0.3666 0.3666 0.6573 0.6573 1.5809 1.5809 1.6287 1.6287 1.9094 1.9094 2.4055 2.4055 2.4702 2.4702 3.0075 3.0075 3.4202 3.4202 3.6904 3.6904 3.8145 3.8145 3.9128 3.9128 4.1790 4.1790 4.2803 4.2803 4.5365 4.5365 4.5892 4.5892 4.7595 4.7595 5.0351 5.0351 7.2301 7.2301 7.4977 7.4977 7.9564 7.9564 8.5855 8.5855 8.7719 8.7719 9.0267 9.0267 9.2725 9.2725 9.5568 9.5568 9.7398 9.7398 9.9319 9.9319 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4342 0.0230 ( 11087 PWs) bands (ev): -8.7263 -8.7263 -7.3873 -7.3873 -6.8088 -6.8088 -6.6268 -6.6268 -6.5296 -6.5296 -6.4870 -6.4870 -6.0923 -6.0923 -6.0781 -6.0781 -6.0570 -6.0570 -6.0393 -6.0393 -6.0205 -6.0205 -5.9980 -5.9980 -5.9462 -5.9462 -5.8511 -5.8511 -3.9338 -3.9338 -3.9290 -3.9290 -3.9143 -3.9143 -3.8990 -3.8990 -3.8808 -3.8808 -3.8692 -3.8692 -3.8604 -3.8604 -3.8408 -3.8408 -3.8260 -3.8260 -3.8167 -3.8167 -3.7867 -3.7867 -3.7734 -3.7734 -2.1207 -2.1207 -1.2555 -1.2555 0.0116 0.0116 0.1018 0.1018 0.5812 0.5812 0.7170 0.7170 1.3822 1.3822 1.6702 1.6702 1.8937 1.8937 2.1706 2.1706 2.5959 2.5959 2.9681 2.9681 3.4181 3.4181 3.5541 3.5541 3.8394 3.8394 4.0636 4.0636 4.1828 4.1828 4.3253 4.3253 4.4967 4.4967 4.6870 4.6870 4.8026 4.8026 5.1816 5.1816 7.2280 7.2280 7.4984 7.4984 8.0312 8.0312 8.4493 8.4493 8.7961 8.7961 9.0418 9.0418 9.2153 9.2153 9.4352 9.4352 9.7615 9.7615 9.9986 9.9986 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4342 0.3122 ( 11068 PWs) bands (ev): -8.7144 -8.7144 -7.4158 -7.4158 -6.8242 -6.8242 -6.6381 -6.6381 -6.5226 -6.5226 -6.4683 -6.4683 -6.0879 -6.0879 -6.0834 -6.0834 -6.0536 -6.0536 -6.0403 -6.0403 -6.0185 -6.0185 -5.9821 -5.9821 -5.9210 -5.9210 -5.8855 -5.8855 -3.9355 -3.9355 -3.9261 -3.9261 -3.9107 -3.9107 -3.9043 -3.9043 -3.8776 -3.8776 -3.8691 -3.8691 -3.8582 -3.8582 -3.8422 -3.8422 -3.8240 -3.8240 -3.8125 -3.8125 -3.7988 -3.7988 -3.7696 -3.7696 -2.0637 -2.0637 -1.1893 -1.1893 0.0359 0.0359 0.2133 0.2133 0.3220 0.3220 0.5551 0.5551 1.4066 1.4066 1.6022 1.6022 2.0440 2.0440 2.1637 2.1637 2.6217 2.6217 2.8226 2.8226 3.4224 3.4224 3.7437 3.7437 3.7922 3.7922 3.9880 3.9880 4.2764 4.2764 4.3729 4.3729 4.5013 4.5013 4.7708 4.7708 4.8582 4.8582 5.0581 5.0581 7.2599 7.2599 7.5764 7.5764 7.9287 7.9287 8.3163 8.3163 8.6643 8.6643 9.0862 9.0862 9.3296 9.3296 9.4996 9.4996 9.7458 9.7458 10.1047 10.1048 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4342-0.2663 ( 11099 PWs) bands (ev): -8.7188 -8.7188 -7.4030 -7.4030 -6.8120 -6.8120 -6.6192 -6.6192 -6.5554 -6.5554 -6.4850 -6.4850 -6.0929 -6.0929 -6.0766 -6.0766 -6.0551 -6.0551 -6.0367 -6.0367 -6.0181 -6.0181 -5.9922 -5.9922 -5.9237 -5.9237 -5.8637 -5.8637 -3.9377 -3.9377 -3.9259 -3.9259 -3.9107 -3.9107 -3.8967 -3.8967 -3.8766 -3.8766 -3.8700 -3.8700 -3.8573 -3.8573 -3.8392 -3.8392 -3.8277 -3.8277 -3.8177 -3.8177 -3.7886 -3.7886 -3.7724 -3.7724 -2.1077 -2.1077 -1.2374 -1.2374 -0.0710 -0.0710 0.3169 0.3169 0.5503 0.5503 0.8541 0.8541 1.1695 1.1695 1.4668 1.4668 1.6378 1.6378 2.2866 2.2866 2.7118 2.7118 2.8951 2.8951 3.4813 3.4813 3.7699 3.7699 3.9153 3.9153 3.9748 3.9748 4.3645 4.3645 4.4271 4.4271 4.4636 4.4636 4.5978 4.5978 4.7733 4.7733 4.8788 4.8788 7.5717 7.5717 7.8157 7.8157 8.0960 8.0960 8.2975 8.2975 8.5934 8.5934 8.9453 8.9453 9.3168 9.3168 9.4781 9.4781 9.6001 9.6001 9.9149 9.9149 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1635 0.0709 ( 11086 PWs) bands (ev): -8.7520 -8.7520 -7.3919 -7.3919 -6.8066 -6.8066 -6.6637 -6.6637 -6.4950 -6.4950 -6.4479 -6.4479 -6.0894 -6.0894 -6.0806 -6.0806 -6.0543 -6.0543 -6.0435 -6.0435 -6.0200 -6.0200 -5.9665 -5.9665 -5.9307 -5.9307 -5.8521 -5.8521 -3.9323 -3.9323 -3.9268 -3.9268 -3.9139 -3.9139 -3.8987 -3.8987 -3.8799 -3.8799 -3.8718 -3.8718 -3.8566 -3.8566 -3.8402 -3.8402 -3.8316 -3.8316 -3.8083 -3.8083 -3.7861 -3.7861 -3.7708 -3.7708 -2.0791 -2.0791 -1.4864 -1.4864 0.0005 0.0005 0.1436 0.1436 0.5445 0.5445 0.9865 0.9865 1.3075 1.3075 1.3466 1.3466 2.0077 2.0077 2.1363 2.1363 2.8528 2.8528 2.9778 2.9778 3.5158 3.5158 3.6660 3.6660 3.7612 3.7612 3.8569 3.8569 4.0734 4.0734 4.1428 4.1428 4.5777 4.5777 4.8008 4.8008 4.8956 4.8956 5.0244 5.0244 7.1763 7.1763 7.4716 7.4716 8.0103 8.0103 8.4558 8.4558 8.7014 8.7014 8.9892 8.9892 9.1831 9.1831 9.6614 9.6614 9.9152 9.9152 10.1639 10.1639 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1635 0.3601 ( 11092 PWs) bands (ev): -8.7300 -8.7300 -7.4613 -7.4613 -6.8118 -6.8118 -6.6219 -6.6219 -6.5123 -6.5123 -6.4626 -6.4626 -6.0901 -6.0901 -6.0848 -6.0848 -6.0567 -6.0567 -6.0401 -6.0401 -6.0207 -6.0207 -5.9561 -5.9561 -5.9015 -5.9015 -5.8428 -5.8428 -3.9373 -3.9373 -3.9290 -3.9290 -3.9105 -3.9105 -3.8984 -3.8984 -3.8759 -3.8759 -3.8697 -3.8697 -3.8509 -3.8509 -3.8406 -3.8406 -3.8315 -3.8315 -3.8009 -3.8009 -3.7837 -3.7837 -3.7688 -3.7688 -2.1913 -2.1913 -1.2868 -1.2868 0.0946 0.0946 0.1781 0.1781 0.6283 0.6283 0.8459 0.8459 1.2282 1.2282 1.5340 1.5340 1.6480 1.6480 2.0400 2.0400 2.4367 2.4367 2.7969 2.7969 3.4767 3.4767 3.8316 3.8316 3.8645 3.8645 4.0942 4.0942 4.2191 4.2191 4.3837 4.3837 4.5343 4.5343 4.7023 4.7023 4.8350 4.8350 5.1020 5.1020 7.2422 7.2422 8.0597 8.0597 8.2384 8.2384 8.4065 8.4065 8.6791 8.6791 8.9264 8.9264 9.3210 9.3210 9.5799 9.5799 9.7756 9.7756 10.0791 10.0791 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1635-0.2183 ( 11085 PWs) bands (ev): -8.7416 -8.7416 -7.4208 -7.4208 -6.8095 -6.8095 -6.6490 -6.6490 -6.5104 -6.5104 -6.4595 -6.4595 -6.0917 -6.0917 -6.0817 -6.0817 -6.0552 -6.0552 -6.0360 -6.0360 -6.0184 -6.0184 -5.9646 -5.9646 -5.8936 -5.8936 -5.8631 -5.8631 -3.9351 -3.9351 -3.9288 -3.9288 -3.9062 -3.9062 -3.8985 -3.8985 -3.8755 -3.8755 -3.8674 -3.8674 -3.8565 -3.8565 -3.8354 -3.8354 -3.8314 -3.8314 -3.8071 -3.8071 -3.7898 -3.7898 -3.7722 -3.7722 -2.1048 -2.1048 -1.4255 -1.4255 -0.1468 -0.1468 0.4842 0.4842 0.6102 0.6102 0.8991 0.8991 1.2428 1.2428 1.3318 1.3318 1.5426 1.5426 2.2018 2.2018 2.8060 2.8060 2.8813 2.8813 3.4706 3.4706 3.7720 3.7720 3.9056 3.9056 4.0859 4.0859 4.2196 4.2196 4.2955 4.2955 4.6161 4.6161 4.7064 4.7064 4.7545 4.7545 4.7898 4.7898 7.2130 7.2130 7.8911 7.8911 8.1458 8.1458 8.4772 8.4772 8.6810 8.6810 9.0063 9.0063 9.3010 9.3010 9.4474 9.4474 9.8163 9.8163 10.0935 10.0935 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2144-0.2377 ( 11084 PWs) bands (ev): -8.7124 -8.7124 -7.4127 -7.4127 -6.9116 -6.9116 -6.6350 -6.6350 -6.4951 -6.4951 -6.4059 -6.4059 -6.0905 -6.0905 -6.0811 -6.0811 -6.0510 -6.0510 -6.0470 -6.0470 -6.0041 -6.0041 -6.0037 -6.0037 -5.9022 -5.9022 -5.8574 -5.8574 -3.9353 -3.9353 -3.9353 -3.9353 -3.9135 -3.9135 -3.8969 -3.8969 -3.8768 -3.8768 -3.8688 -3.8688 -3.8589 -3.8589 -3.8485 -3.8485 -3.8207 -3.8207 -3.8185 -3.8185 -3.8060 -3.8060 -3.7766 -3.7766 -2.1520 -2.1520 -1.1457 -1.1457 -0.3159 -0.3159 0.1443 0.1443 0.6019 0.6019 0.8187 0.8187 1.4362 1.4362 1.4867 1.4867 1.7482 1.7482 2.3824 2.3824 2.5074 2.5074 2.5941 2.5941 3.3784 3.3784 3.8713 3.8713 4.0310 4.0310 4.1658 4.1658 4.4202 4.4202 4.4383 4.4383 4.7039 4.7039 4.7366 4.7366 4.9102 4.9102 5.2977 5.2977 7.5277 7.5277 7.5911 7.5911 7.7942 7.7942 8.0768 8.0768 8.1996 8.1996 8.5194 8.5194 8.8759 8.8759 9.5661 9.5661 9.7548 9.7548 9.9672 9.9672 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2144 0.0515 ( 11108 PWs) bands (ev): -8.7113 -8.7113 -7.4349 -7.4349 -6.9160 -6.9160 -6.6226 -6.6226 -6.4680 -6.4680 -6.3831 -6.3831 -6.0900 -6.0900 -6.0804 -6.0804 -6.0511 -6.0511 -6.0445 -6.0445 -6.0085 -6.0085 -5.9967 -5.9967 -5.9211 -5.9211 -5.8711 -5.8711 -3.9378 -3.9378 -3.9293 -3.9293 -3.9173 -3.9173 -3.9048 -3.9048 -3.8755 -3.8755 -3.8649 -3.8649 -3.8594 -3.8594 -3.8449 -3.8449 -3.8262 -3.8262 -3.8157 -3.8157 -3.8069 -3.8069 -3.7886 -3.7886 -2.1559 -2.1559 -1.1746 -1.1746 -0.2010 -0.2010 0.0415 0.0415 0.3999 0.3999 0.6668 0.6668 1.5961 1.5961 2.0072 2.0072 2.0538 2.0538 2.1309 2.1309 2.4172 2.4172 2.6248 2.6248 3.2728 3.2728 3.6789 3.6789 4.0160 4.0160 4.2187 4.2187 4.3240 4.3240 4.5375 4.5375 4.6562 4.6562 4.8200 4.8200 4.8831 4.8831 5.2287 5.2287 7.1268 7.1268 7.5226 7.5226 7.8461 7.8461 8.1622 8.1622 8.3942 8.3942 8.7804 8.7804 8.9792 8.9792 9.1357 9.1357 9.6249 9.6249 9.8857 9.8857 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0563-0.1897 ( 11071 PWs) bands (ev): -8.7041 -8.7041 -7.3997 -7.3997 -6.9057 -6.9057 -6.6225 -6.6225 -6.4725 -6.4725 -6.4484 -6.4484 -6.0908 -6.0908 -6.0837 -6.0837 -6.0541 -6.0541 -6.0428 -6.0428 -6.0141 -6.0141 -5.9982 -5.9982 -5.9557 -5.9557 -5.8472 -5.8472 -3.9364 -3.9364 -3.9326 -3.9326 -3.9117 -3.9117 -3.8993 -3.8993 -3.8799 -3.8799 -3.8697 -3.8697 -3.8622 -3.8622 -3.8457 -3.8457 -3.8307 -3.8307 -3.8167 -3.8167 -3.8058 -3.8058 -3.7755 -3.7755 -2.1216 -2.1216 -1.0997 -1.0997 -0.2732 -0.2732 0.1621 0.1621 0.3876 0.3876 0.8779 0.8779 1.3775 1.3775 1.5685 1.5685 1.9288 1.9288 2.3234 2.3234 2.4422 2.4422 2.5065 2.5065 3.6351 3.6351 3.7718 3.7718 3.9412 3.9412 4.2037 4.2037 4.3316 4.3316 4.4152 4.4152 4.5692 4.5692 4.7826 4.7826 5.2913 5.2913 5.3363 5.3363 7.2162 7.2162 7.3537 7.3537 7.7338 7.7338 8.0633 8.0633 8.3469 8.3469 8.7059 8.7059 9.1320 9.1320 9.3803 9.3803 9.7383 9.7383 9.9119 9.9119 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0563 0.0995 ( 11099 PWs) bands (ev): -8.7042 -8.7042 -7.4018 -7.4018 -6.9120 -6.9120 -6.6354 -6.6354 -6.4568 -6.4568 -6.4313 -6.4313 -6.0913 -6.0913 -6.0797 -6.0797 -6.0506 -6.0506 -6.0402 -6.0402 -6.0107 -6.0107 -5.9979 -5.9979 -5.9355 -5.9355 -5.8913 -5.8913 -3.9366 -3.9366 -3.9287 -3.9287 -3.9124 -3.9124 -3.9040 -3.9040 -3.8777 -3.8777 -3.8710 -3.8710 -3.8587 -3.8587 -3.8416 -3.8416 -3.8275 -3.8275 -3.8161 -3.8161 -3.8058 -3.8058 -3.7964 -3.7964 -2.0509 -2.0509 -1.1998 -1.1998 -0.2823 -0.2823 0.2638 0.2638 0.3100 0.3100 0.7073 0.7073 1.3958 1.3958 1.7141 1.7141 1.9978 1.9978 2.2748 2.2748 2.3705 2.3705 2.7994 2.7994 3.6733 3.6733 3.8134 3.8134 3.9634 3.9634 4.0361 4.0361 4.2670 4.2670 4.4721 4.4721 4.5361 4.5361 4.8534 4.8534 5.0960 5.0960 5.2399 5.2399 7.2970 7.2970 7.4277 7.4277 7.6979 7.6979 8.0154 8.0154 8.2795 8.2795 8.6382 8.6382 9.0070 9.0070 9.4985 9.4985 9.6571 9.6571 9.8653 9.8653 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0563-0.4790 ( 11079 PWs) bands (ev): -8.6968 -8.6968 -7.4304 -7.4304 -6.9072 -6.9072 -6.5957 -6.5957 -6.4736 -6.4736 -6.4558 -6.4558 -6.0928 -6.0928 -6.0788 -6.0788 -6.0531 -6.0531 -6.0445 -6.0445 -6.0142 -6.0142 -5.9951 -5.9951 -5.9467 -5.9467 -5.8490 -5.8490 -3.9409 -3.9409 -3.9282 -3.9282 -3.9123 -3.9123 -3.8972 -3.8972 -3.8794 -3.8794 -3.8683 -3.8683 -3.8600 -3.8600 -3.8479 -3.8479 -3.8267 -3.8267 -3.8197 -3.8197 -3.8030 -3.8030 -3.7792 -3.7792 -2.1844 -2.1844 -1.0113 -1.0113 -0.2040 -0.2040 0.0369 0.0369 0.5070 0.5070 0.8602 0.8602 1.3073 1.3073 1.7426 1.7426 1.8636 1.8636 2.1486 2.1486 2.3563 2.3563 2.4419 2.4419 3.6033 3.6033 3.9106 3.9106 4.0688 4.0688 4.1543 4.1543 4.2778 4.2778 4.4674 4.4674 4.7401 4.7401 4.8184 4.8184 5.0987 5.0987 5.1686 5.1686 7.3095 7.3095 7.5965 7.5965 7.9812 7.9812 8.2134 8.2134 8.4929 8.4929 8.7563 8.7563 9.0997 9.0997 9.2966 9.2966 9.3993 9.3993 9.5688 9.5688 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7559-0.3336 ( 11072 PWs) bands (ev): -8.6953 -8.6953 -7.3873 -7.3873 -6.8995 -6.8995 -6.6151 -6.6151 -6.4968 -6.4968 -6.4373 -6.4373 -6.0900 -6.0900 -6.0870 -6.0870 -6.0526 -6.0526 -6.0459 -6.0459 -6.0151 -6.0151 -6.0056 -6.0056 -5.9614 -5.9614 -5.8798 -5.8798 -3.9356 -3.9356 -3.9307 -3.9307 -3.9134 -3.9134 -3.9070 -3.9070 -3.8773 -3.8773 -3.8719 -3.8719 -3.8592 -3.8592 -3.8454 -3.8454 -3.8345 -3.8345 -3.8192 -3.8192 -3.8011 -3.8011 -3.7849 -3.7849 -2.0743 -2.0743 -1.0984 -1.0984 0.0214 0.0214 0.1281 0.1281 0.1581 0.1581 0.4983 0.4983 1.6527 1.6527 1.8434 1.8434 1.9237 1.9237 2.2684 2.2684 2.4410 2.4410 2.5792 2.5792 3.5554 3.5554 3.5961 3.5961 3.9945 3.9945 4.1307 4.1307 4.2617 4.2617 4.3974 4.3974 4.5144 4.5144 4.9826 4.9826 5.3064 5.3064 5.3927 5.3927 7.0901 7.0901 7.5047 7.5047 7.5351 7.5351 7.9449 7.9449 8.7691 8.7691 8.8215 8.8215 9.2233 9.2233 9.3482 9.3482 9.5259 9.5259 9.9142 9.9142 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7559-0.0443 ( 11079 PWs) bands (ev): -8.6893 -8.6893 -7.3968 -7.3968 -6.9025 -6.9025 -6.6001 -6.6001 -6.5350 -6.5350 -6.4442 -6.4442 -6.0930 -6.0930 -6.0784 -6.0784 -6.0507 -6.0507 -6.0404 -6.0404 -6.0134 -6.0134 -5.9895 -5.9895 -5.9414 -5.9414 -5.8969 -5.8969 -3.9372 -3.9372 -3.9302 -3.9302 -3.9100 -3.9100 -3.8956 -3.8956 -3.8760 -3.8760 -3.8705 -3.8705 -3.8570 -3.8570 -3.8461 -3.8461 -3.8292 -3.8292 -3.8209 -3.8209 -3.8054 -3.8054 -3.7917 -3.7917 -2.0770 -2.0770 -1.0661 -1.0661 -0.2323 -0.2323 0.2260 0.2260 0.4547 0.4547 0.6827 0.6827 1.4798 1.4798 1.5410 1.5410 1.6717 1.6717 2.2564 2.2564 2.3616 2.3616 2.7323 2.7323 3.4614 3.4614 3.8276 3.8276 3.8967 3.8967 4.3550 4.3550 4.4396 4.4396 4.4810 4.4810 4.5567 4.5567 4.9821 4.9821 5.1862 5.1862 5.2225 5.2225 7.2925 7.2925 7.5347 7.5347 7.7521 7.7521 8.0005 8.0005 8.3598 8.3598 8.7675 8.7675 9.1197 9.1197 9.4388 9.4388 9.6463 9.6463 9.9095 9.9095 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6702 ev ! total energy = -615.39246565 Ry Harris-Foulkes estimate = -615.39246565 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -141.85945401 Ry hartree contribution = 127.03416905 Ry xc contribution = -172.42930914 Ry ewald contribution = -428.13787155 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 32 iterations Writing output data file Tl2GeS3.save init_run : 6.25s CPU 6.36s WALL ( 1 calls) electrons : 565.77s CPU 570.76s WALL ( 1 calls) Called by init_run: wfcinit : 5.75s CPU 5.81s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 470.05s CPU 473.93s WALL ( 33 calls) sum_band : 90.48s CPU 91.15s WALL ( 33 calls) v_of_rho : 0.30s CPU 0.31s WALL ( 33 calls) v_h : 0.03s CPU 0.03s WALL ( 33 calls) v_xc : 0.27s CPU 0.29s WALL ( 33 calls) newd : 4.58s CPU 4.60s WALL ( 33 calls) mix_rho : 0.25s CPU 0.24s WALL ( 33 calls) Called by c_bands: init_us_2 : 0.71s CPU 0.78s WALL ( 1742 calls) cegterg : 455.69s CPU 459.26s WALL ( 858 calls) Called by sum_band: sum_band:bec : 10.64s CPU 10.64s WALL ( 858 calls) addusdens : 1.89s CPU 1.91s WALL ( 33 calls) Called by *egterg: h_psi : 295.96s CPU 299.40s WALL ( 3025 calls) s_psi : 26.93s CPU 26.77s WALL ( 3025 calls) g_psi : 0.27s CPU 0.25s WALL ( 2141 calls) cdiaghg : 100.26s CPU 100.56s WALL ( 2973 calls) cegterg:over : 14.70s CPU 14.70s WALL ( 2141 calls) cegterg:upda : 7.73s CPU 7.75s WALL ( 2141 calls) cegterg:last : 4.58s CPU 4.56s WALL ( 879 calls) cdiaghg:chol : 3.71s CPU 3.73s WALL ( 2973 calls) cdiaghg:inve : 2.75s CPU 2.75s WALL ( 2973 calls) cdiaghg:para : 8.36s CPU 8.45s WALL ( 5946 calls) Called by h_psi: h_psi:vloc : 253.99s CPU 257.31s WALL ( 3025 calls) h_psi:vnl : 41.52s CPU 41.59s WALL ( 3025 calls) add_vuspsi : 21.06s CPU 21.30s WALL ( 3025 calls) General routines calbec : 29.30s CPU 29.13s WALL ( 3883 calls) fft : 0.92s CPU 0.91s WALL ( 1017 calls) ffts : 0.16s CPU 0.15s WALL ( 264 calls) fftw : 312.79s CPU 316.49s WALL ( 1121300 calls) interpolate : 0.42s CPU 0.39s WALL ( 264 calls) Parallel routines fft_scatter : 245.65s CPU 248.22s WALL ( 1122581 calls) PWSCF : 9m47.84s CPU 9m55.34s WALL This run was terminated on: 21:58:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=