Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 61 45 12 2819 1753 268 Max 63 46 13 2824 1767 275 Sum 2231 1621 457 101555 63339 9771 bravais-lattice index = 14 lattice parameter (alat) = 8.2052 a.u. unit-cell volume = 1325.5499 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 274.0000 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)= 8.205190 celldm(2)= 1.516352 celldm(3)= 1.582450 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 1.516352 0.000000 ) a(3) = ( 0.000000 0.000000 1.582450 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.659478 -0.000000 ) b(3) = ( 0.000000 0.000000 0.631931 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Br 7.00 79.90400 Br( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found (note: 4 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 [1,0,0] 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 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1579828), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3159657), wk = 0.0104167 k( 4) = ( 0.0000000 0.1648694 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1648694 0.1579828), wk = 0.0208333 k( 6) = ( 0.0000000 0.1648694 -0.3159657), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3297388 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3297388 0.1579828), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3297388 -0.3159657), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1579828), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.3159657), wk = 0.0208333 k( 13) = ( 0.1666667 0.1648694 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1648694 0.1579828), wk = 0.0416667 k( 15) = ( 0.1666667 0.1648694 -0.3159657), wk = 0.0416667 k( 16) = ( 0.1666667 -0.3297388 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3297388 0.1579828), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3297388 -0.3159657), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1579828), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3159657), wk = 0.0208333 k( 22) = ( 0.3333333 0.1648694 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.1648694 0.1579828), wk = 0.0416667 k( 24) = ( 0.3333333 0.1648694 -0.3159657), wk = 0.0416667 k( 25) = ( 0.3333333 -0.3297388 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3297388 0.1579828), wk = 0.0416667 k( 27) = ( 0.3333333 -0.3297388 -0.3159657), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1579828), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3159657), wk = 0.0104167 k( 31) = ( -0.5000000 0.1648694 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1648694 0.1579828), wk = 0.0208333 k( 33) = ( -0.5000000 0.1648694 -0.3159657), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3297388 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3297388 0.1579828), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3297388 -0.3159657), wk = 0.0104167 k( 37) = ( 0.0000000 0.1648694 -0.1579828), wk = 0.0208333 k( 38) = ( -0.1666667 0.1648694 -0.1579828), wk = 0.0416667 k( 39) = ( -0.3333333 0.1648694 -0.1579828), wk = 0.0416667 k( 40) = ( 0.5000000 0.1648694 -0.1579828), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 15) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0416667 k( 18) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0416667 k( 24) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0416667 k( 25) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 31) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0208333 k( 33) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 37) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0208333 k( 38) = ( -0.1666667 0.2500000 -0.2500000), wk = 0.0416667 k( 39) = ( -0.3333333 0.2500000 -0.2500000), wk = 0.0416667 k( 40) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0208333 Dense grid: 101555 G-vectors FFT dimensions: ( 45, 72, 72) Smooth grid: 63339 G-vectors FFT dimensions: ( 40, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 468, 58) NL pseudopotentials 0.44 Mb ( 234, 124) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2819) G-vector shells 0.01 Mb ( 1423) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 468, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.99019, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 39.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 8.3 total cpu time spent up to now is 26.3 secs total energy = -270.34303293 Ry Harris-Foulkes estimate = -270.36792929 Ry estimated scf accuracy < 0.07745117 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 2.2 total cpu time spent up to now is 32.5 secs total energy = -270.35804127 Ry Harris-Foulkes estimate = -270.36033397 Ry estimated scf accuracy < 0.00753399 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 5.2 total cpu time spent up to now is 40.4 secs total energy = -270.36028308 Ry Harris-Foulkes estimate = -270.35993345 Ry estimated scf accuracy < 0.00052939 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 8.3 total cpu time spent up to now is 51.1 secs total energy = -270.36045047 Ry Harris-Foulkes estimate = -270.36044886 Ry estimated scf accuracy < 0.00001173 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 4.1 total cpu time spent up to now is 59.5 secs total energy = -270.36045738 Ry Harris-Foulkes estimate = -270.36045705 Ry estimated scf accuracy < 0.00000175 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 66.5 secs total energy = -270.36045772 Ry Harris-Foulkes estimate = -270.36045783 Ry estimated scf accuracy < 0.00000019 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 3.4 total cpu time spent up to now is 73.1 secs total energy = -270.36045777 Ry Harris-Foulkes estimate = -270.36045778 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-11, avg # of iterations = 3.4 total cpu time spent up to now is 79.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7935 PWs) bands (ev): -36.9489 -36.9489 -36.9484 -36.9484 -18.2304 -18.2304 -18.2119 -18.2119 -17.8678 -17.8678 -17.8408 -17.8408 -17.8392 -17.8392 -17.8293 -17.8293 -11.0313 -11.0313 -10.6579 -10.6579 -10.5961 -10.5961 -10.5912 -10.5912 -0.7313 -0.7313 0.2116 0.2116 0.5063 0.5063 0.5141 0.5141 0.9243 0.9243 1.0442 1.0442 1.0987 1.0987 1.1123 1.1123 1.6169 1.6169 2.1180 2.1180 2.2466 2.2466 2.2663 2.2663 6.7531 6.7531 6.9501 6.9501 7.2387 7.2387 7.6410 7.6410 7.7041 7.7041 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 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 0.1580 ( 7893 PWs) bands (ev): -36.9489 -36.9489 -36.9484 -36.9484 -18.2277 -18.2277 -18.2145 -18.2145 -17.8637 -17.8637 -17.8434 -17.8434 -17.8391 -17.8391 -17.8310 -17.8310 -10.9782 -10.9782 -10.7116 -10.7116 -10.5984 -10.5984 -10.5942 -10.5942 -0.5463 -0.5463 0.1940 0.1940 0.4621 0.4621 0.6804 0.6804 0.9145 0.9145 1.0346 1.0346 1.0611 1.0611 1.2411 1.2411 1.4581 1.4581 1.8479 1.8479 2.1093 2.1093 2.1295 2.1295 6.9220 6.9220 7.1873 7.1873 7.5502 7.5502 7.8094 7.8097 7.8434 7.8434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3160 ( 7898 PWs) bands (ev): -36.9487 -36.9487 -36.9486 -36.9486 -18.2212 -18.2212 -18.2211 -18.2211 -17.8537 -17.8537 -17.8536 -17.8536 -17.8352 -17.8352 -17.8351 -17.8351 -10.8467 -10.8467 -10.8467 -10.8467 -10.5975 -10.5975 -10.5975 -10.5975 -0.1303 -0.1303 -0.1303 -0.1303 0.7299 0.7299 0.7299 0.7299 0.9580 0.9580 0.9580 0.9580 1.1171 1.1171 1.1171 1.1171 1.4675 1.4675 1.4675 1.4675 1.9950 1.9950 1.9950 1.9950 7.1687 7.1687 7.1688 7.1688 7.9615 7.9615 7.9616 7.9619 8.0050 8.0051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1649-0.0000 ( 7908 PWs) bands (ev): -36.9489 -36.9489 -36.9484 -36.9484 -18.2277 -18.2277 -18.2145 -18.2145 -17.8637 -17.8637 -17.8435 -17.8435 -17.8391 -17.8391 -17.8311 -17.8311 -10.9746 -10.9746 -10.6961 -10.6961 -10.6136 -10.6136 -10.5988 -10.5988 -0.5693 -0.5693 0.1004 0.1004 0.3911 0.3911 0.7972 0.7972 0.9225 0.9225 1.0238 1.0238 1.1144 1.1144 1.2662 1.2662 1.4676 1.4676 1.8536 1.8536 2.0971 2.0971 2.2112 2.2112 6.9299 6.9299 7.2009 7.2009 7.5830 7.5831 7.7482 7.7486 7.8935 7.8972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1649 0.1580 ( 7911 PWs) bands (ev): -36.9488 -36.9488 -36.9485 -36.9485 -18.2259 -18.2259 -18.2166 -18.2166 -17.8614 -17.8614 -17.8476 -17.8476 -17.8372 -17.8372 -17.8311 -17.8311 -10.9345 -10.9345 -10.7361 -10.7361 -10.6130 -10.6130 -10.6029 -10.6029 -0.4530 -0.4530 0.0303 0.0303 0.4783 0.4783 0.8676 0.8676 0.9417 0.9417 1.0296 1.0296 1.1079 1.1079 1.2888 1.2888 1.4278 1.4278 1.7127 1.7127 1.9624 1.9624 2.0993 2.0993 6.9603 6.9603 7.2401 7.2401 7.7119 7.7119 7.7208 7.7208 7.9210 7.9212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1649-0.3160 ( 7888 PWs) bands (ev): -36.9487 -36.9487 -36.9486 -36.9486 -18.2213 -18.2213 -18.2212 -18.2212 -17.8553 -17.8553 -17.8552 -17.8552 -17.8334 -17.8334 -17.8333 -17.8333 -10.8358 -10.8358 -10.8358 -10.8358 -10.6091 -10.6091 -10.6091 -10.6091 -0.1928 -0.1928 -0.1927 -0.1927 0.7397 0.7397 0.7397 0.7397 0.9837 0.9837 0.9837 0.9837 1.2540 1.2540 1.2540 1.2540 1.4739 1.4739 1.4739 1.4739 1.8993 1.8993 1.8993 1.8993 7.1304 7.1304 7.1305 7.1305 7.8568 7.8568 7.8569 7.8569 8.0330 8.0330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3297 0.0000 ( 7936 PWs) bands (ev): -36.9487 -36.9487 -36.9486 -36.9486 -18.2212 -18.2212 -18.2211 -18.2211 -17.8537 -17.8537 -17.8537 -17.8537 -17.8352 -17.8352 -17.8351 -17.8351 -10.8346 -10.8346 -10.8346 -10.8346 -10.6103 -10.6103 -10.6103 -10.6103 -0.2323 -0.2323 -0.2323 -0.2323 0.7580 0.7580 0.7580 0.7580 0.9569 0.9569 0.9570 0.9570 1.1584 1.1584 1.1584 1.1584 1.5077 1.5077 1.5077 1.5077 2.0768 2.0768 2.0768 2.0768 7.2049 7.2049 7.2049 7.2049 7.9569 7.9569 7.9570 7.9779 7.9786 7.9786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3297 0.1580 ( 7936 PWs) bands (ev): -36.9487 -36.9487 -36.9486 -36.9486 -18.2214 -18.2214 -18.2213 -18.2213 -17.8553 -17.8553 -17.8552 -17.8552 -17.8334 -17.8334 -17.8333 -17.8333 -10.8293 -10.8293 -10.8293 -10.8293 -10.6160 -10.6160 -10.6159 -10.6159 -0.2375 -0.2375 -0.2375 -0.2375 0.7323 0.7323 0.7323 0.7323 0.9815 0.9815 0.9815 0.9815 1.2863 1.2863 1.2863 1.2863 1.5148 1.5148 1.5148 1.5148 1.9235 1.9235 1.9235 1.9235 7.1489 7.1489 7.1489 7.1489 7.8375 7.8375 7.8376 7.8376 8.0610 8.0610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3297-0.3160 ( 7952 PWs) bands (ev): -36.9487 -36.9487 -36.9486 -36.9486 -18.2216 -18.2216 -18.2215 -18.2215 -17.8567 -17.8567 -17.8566 -17.8566 -17.8319 -17.8319 -17.8318 -17.8318 -10.8238 -10.8238 -10.8238 -10.8238 -10.6219 -10.6219 -10.6219 -10.6219 -0.2461 -0.2461 -0.2460 -0.2460 0.7489 0.7489 0.7489 0.7489 0.9934 0.9934 0.9934 0.9934 1.3811 1.3811 1.3811 1.3811 1.6365 1.6365 1.6366 1.6366 1.6665 1.6665 1.6665 1.6665 7.0516 7.0516 7.0517 7.0517 7.7471 7.7471 7.7472 7.7472 8.0532 8.0532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 7909 PWs) bands (ev): -36.9485 -36.9485 -36.9480 -36.9480 -18.2313 -18.2313 -18.2157 -18.2157 -17.8632 -17.8632 -17.8492 -17.8492 -17.8391 -17.8391 -17.8382 -17.8382 -10.9716 -10.9716 -10.6453 -10.6453 -10.6033 -10.6033 -10.5991 -10.5991 -0.5994 -0.5994 0.2686 0.2686 0.4442 0.4442 0.5879 0.5879 0.7874 0.7874 0.8850 0.8850 1.0862 1.0862 1.1761 1.1761 1.3047 1.3047 1.9018 1.9018 2.1359 2.1359 2.1463 2.1463 7.0975 7.0975 7.3930 7.3930 7.5575 7.5575 7.5892 7.5892 7.6773 7.6774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1580 ( 7896 PWs) bands (ev): -36.9485 -36.9485 -36.9481 -36.9481 -18.2293 -18.2293 -18.2177 -18.2177 -17.8602 -17.8602 -17.8485 -17.8485 -17.8426 -17.8426 -17.8384 -17.8384 -10.9244 -10.9244 -10.6895 -10.6895 -10.6076 -10.6076 -10.6023 -10.6023 -0.4313 -0.4313 0.2429 0.2429 0.3915 0.3915 0.6928 0.6928 0.8184 0.8184 0.9193 0.9193 0.9692 0.9692 1.1530 1.1530 1.2755 1.2755 1.7788 1.7788 2.0305 2.0305 2.1034 2.1034 7.2719 7.2719 7.4254 7.4254 7.5225 7.5225 7.7214 7.7214 7.7260 7.7261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3160 ( 7916 PWs) bands (ev): -36.9483 -36.9483 -36.9482 -36.9482 -18.2258 -18.2258 -18.2213 -18.2213 -17.8538 -17.8538 -17.8523 -17.8523 -17.8438 -17.8438 -17.8401 -17.8401 -10.8081 -10.8081 -10.8077 -10.8077 -10.6069 -10.6069 -10.6055 -10.6055 -0.0551 -0.0551 -0.0263 -0.0263 0.5155 0.5155 0.5531 0.5531 0.7948 0.7948 0.9289 0.9289 1.0038 1.0038 1.1295 1.1295 1.4376 1.4376 1.5168 1.5168 1.9472 1.9472 2.0193 2.0193 7.5253 7.5253 7.5276 7.5276 7.6758 7.6758 7.6773 7.6773 8.0695 8.0697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1649-0.0000 ( 7909 PWs) bands (ev): -36.9485 -36.9485 -36.9481 -36.9481 -18.2294 -18.2294 -18.2176 -18.2176 -17.8603 -17.8603 -17.8485 -17.8485 -17.8427 -17.8427 -17.8383 -17.8383 -10.9216 -10.9216 -10.6748 -10.6748 -10.6221 -10.6221 -10.6059 -10.6059 -0.4511 -0.4511 0.1490 0.1490 0.3925 0.3925 0.7121 0.7121 0.8059 0.8059 0.9844 0.9844 1.0550 1.0550 1.1066 1.1066 1.2772 1.2772 1.7896 1.7896 2.0415 2.0415 2.1352 2.1352 7.2753 7.2753 7.5422 7.5422 7.5814 7.5814 7.6231 7.6231 7.7276 7.7276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1649 0.1580 ( 7917 PWs) bands (ev): -36.9484 -36.9484 -36.9481 -36.9481 -18.2279 -18.2279 -18.2193 -18.2193 -17.8588 -17.8588 -17.8495 -17.8495 -17.8434 -17.8434 -17.8381 -17.8381 -10.8856 -10.8856 -10.7094 -10.7094 -10.6213 -10.6213 -10.6103 -10.6103 -0.3661 -0.3661 0.0643 0.0643 0.4072 0.4072 0.7275 0.7275 0.8078 0.8078 0.9868 0.9868 1.0882 1.0882 1.1682 1.1682 1.3168 1.3168 1.7103 1.7103 1.9554 1.9554 2.0556 2.0556 7.2467 7.2467 7.4946 7.4946 7.5699 7.5699 7.7471 7.7471 7.9512 7.9512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1649-0.3160 ( 7904 PWs) bands (ev): -36.9483 -36.9483 -36.9482 -36.9482 -18.2253 -18.2253 -18.2221 -18.2221 -17.8551 -17.8551 -17.8538 -17.8538 -17.8416 -17.8416 -17.8392 -17.8392 -10.7978 -10.7978 -10.7976 -10.7976 -10.6173 -10.6173 -10.6163 -10.6163 -0.1547 -0.1547 -0.1470 -0.1470 0.5071 0.5071 0.5215 0.5215 0.8904 0.8904 1.0190 1.0190 1.1826 1.1826 1.2880 1.2880 1.4437 1.4437 1.4906 1.4906 1.8736 1.8736 1.9260 1.9260 7.4156 7.4156 7.4189 7.4189 7.6771 7.6771 7.6784 7.6784 8.0879 8.0884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3297 0.0000 ( 7916 PWs) bands (ev): -36.9483 -36.9483 -36.9482 -36.9482 -18.2263 -18.2263 -18.2207 -18.2207 -17.8543 -17.8543 -17.8519 -17.8519 -17.8439 -17.8439 -17.8399 -17.8399 -10.7984 -10.7984 -10.7979 -10.7979 -10.6174 -10.6174 -10.6158 -10.6158 -0.1527 -0.1527 -0.1187 -0.1187 0.5821 0.5821 0.6070 0.6070 0.7902 0.7902 0.8962 0.8962 1.0604 1.0604 1.1350 1.1350 1.4742 1.4742 1.5018 1.5018 2.0435 2.0435 2.0574 2.0574 7.5486 7.5486 7.5493 7.5493 7.7376 7.7376 7.7413 7.7414 8.0627 8.0642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3297 0.1580 ( 7902 PWs) bands (ev): -36.9483 -36.9483 -36.9482 -36.9482 -18.2256 -18.2256 -18.2217 -18.2217 -17.8554 -17.8554 -17.8535 -17.8535 -17.8417 -17.8417 -17.8390 -17.8390 -10.7925 -10.7925 -10.7921 -10.7921 -10.6231 -10.6231 -10.6219 -10.6219 -0.1955 -0.1955 -0.1781 -0.1781 0.5173 0.5173 0.5191 0.5191 0.9124 0.9124 1.0099 1.0099 1.2058 1.2058 1.2778 1.2778 1.4774 1.4774 1.4841 1.4841 1.9303 1.9303 1.9364 1.9364 7.4303 7.4303 7.4326 7.4326 7.6873 7.6873 7.6894 7.6894 8.0882 8.0888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3297-0.3160 ( 7908 PWs) bands (ev): -36.9483 -36.9483 -36.9482 -36.9482 -18.2238 -18.2238 -18.2237 -18.2237 -17.8556 -17.8556 -17.8556 -17.8556 -17.8392 -17.8392 -17.8392 -17.8392 -10.7861 -10.7861 -10.7861 -10.7861 -10.6288 -10.6288 -10.6288 -10.6288 -0.2310 -0.2310 -0.2310 -0.2310 0.4608 0.4608 0.4608 0.4608 1.0981 1.0981 1.0981 1.0981 1.3234 1.3234 1.3234 1.3234 1.5948 1.5948 1.5948 1.5948 1.7138 1.7138 1.7138 1.7138 7.2957 7.2957 7.2957 7.2957 7.6539 7.6539 7.6539 7.6539 8.0961 8.0961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 7884 PWs) bands (ev): -36.9477 -36.9477 -36.9474 -36.9474 -18.2333 -18.2333 -18.2248 -18.2248 -17.8646 -17.8646 -17.8595 -17.8595 -17.8509 -17.8509 -17.8375 -17.8375 -10.8315 -10.8315 -10.6396 -10.6396 -10.6176 -10.6176 -10.6153 -10.6153 -0.2727 -0.2727 0.2832 0.2832 0.3044 0.3044 0.5837 0.5837 0.6265 0.6265 0.7437 0.7437 0.9031 0.9031 1.0608 1.0608 1.1855 1.1855 1.6555 1.6555 1.8222 1.8222 1.8632 1.8632 7.5504 7.5505 7.6473 7.6473 7.7013 7.7013 7.8066 7.8066 7.9664 7.9665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1580 ( 7902 PWs) bands (ev): -36.9476 -36.9476 -36.9474 -36.9474 -18.2333 -18.2333 -18.2250 -18.2250 -17.8674 -17.8674 -17.8586 -17.8586 -17.8478 -17.8478 -17.8386 -17.8386 -10.8009 -10.8009 -10.6520 -10.6520 -10.6330 -10.6330 -10.6194 -10.6194 -0.1959 -0.1959 0.1884 0.1884 0.2839 0.2839 0.3820 0.3820 0.6450 0.6450 0.8085 0.8085 1.0005 1.0005 1.0807 1.0807 1.2484 1.2484 1.6438 1.6438 1.8325 1.8325 1.9046 1.9046 7.2285 7.2285 7.5437 7.5437 7.8013 7.8013 7.8562 7.8562 8.1652 8.1652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3160 ( 7908 PWs) bands (ev): -36.9476 -36.9476 -36.9475 -36.9475 -18.2334 -18.2334 -18.2252 -18.2252 -17.8692 -17.8692 -17.8587 -17.8587 -17.8428 -17.8428 -17.8416 -17.8416 -10.7267 -10.7267 -10.7261 -10.7261 -10.6282 -10.6282 -10.6258 -10.6258 -0.0098 -0.0098 0.0488 0.0488 0.1597 0.1597 0.2871 0.2871 0.6799 0.6799 0.8819 0.8819 0.9378 0.9378 1.0718 1.0718 1.5182 1.5182 1.5654 1.5654 1.8396 1.8396 1.9035 1.9035 7.2064 7.2064 7.2066 7.2066 7.9863 7.9863 8.0062 8.0062 8.2036 8.2046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1649-0.0000 ( 7920 PWs) bands (ev): -36.9476 -36.9476 -36.9474 -36.9474 -18.2338 -18.2338 -18.2245 -18.2245 -17.8683 -17.8683 -17.8573 -17.8573 -17.8482 -17.8482 -17.8387 -17.8387 -10.8012 -10.8012 -10.6527 -10.6527 -10.6325 -10.6325 -10.6195 -10.6195 -0.1829 -0.1829 0.1897 0.1897 0.2859 0.2859 0.4316 0.4316 0.5774 0.5774 0.7603 0.7603 1.0019 1.0019 1.1222 1.1222 1.1985 1.1985 1.6396 1.6396 1.8195 1.8195 1.9705 1.9705 7.4164 7.4164 7.5675 7.5675 7.8246 7.8246 7.9417 7.9417 8.0423 8.0423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1649 0.1580 ( 7919 PWs) bands (ev): -36.9476 -36.9476 -36.9474 -36.9474 -18.2331 -18.2331 -18.2253 -18.2253 -17.8679 -17.8679 -17.8584 -17.8584 -17.8465 -17.8465 -17.8397 -17.8397 -10.7770 -10.7770 -10.6639 -10.6639 -10.6399 -10.6399 -10.6251 -10.6251 -0.2352 -0.2352 0.0454 0.0454 0.2814 0.2814 0.3562 0.3562 0.6022 0.6022 0.8990 0.8990 1.0479 1.0479 1.1715 1.1715 1.2946 1.2946 1.6607 1.6607 1.8337 1.8337 1.9771 1.9771 7.2941 7.2941 7.5796 7.5796 7.7107 7.7107 7.9095 7.9095 8.1145 8.1145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1649-0.3160 ( 7914 PWs) bands (ev): -36.9476 -36.9476 -36.9475 -36.9475 -18.2321 -18.2321 -18.2264 -18.2264 -17.8673 -17.8673 -17.8596 -17.8596 -17.8434 -17.8434 -17.8423 -17.8423 -10.7191 -10.7191 -10.7188 -10.7188 -10.6350 -10.6350 -10.6332 -10.6332 -0.1872 -0.1872 -0.1663 -0.1663 0.2207 0.2207 0.3037 0.3037 0.7500 0.7500 0.9312 0.9312 1.0582 1.0582 1.1796 1.1796 1.5611 1.5611 1.6043 1.6043 1.8700 1.8700 1.9267 1.9267 7.3295 7.3296 7.3300 7.3300 7.8847 7.8847 7.8928 7.8928 8.0760 8.0761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3297-0.0000 ( 7906 PWs) bands (ev): -36.9476 -36.9476 -36.9475 -36.9475 -18.2343 -18.2343 -18.2242 -18.2242 -17.8705 -17.8705 -17.8569 -17.8569 -17.8435 -17.8435 -17.8414 -17.8414 -10.7271 -10.7271 -10.7267 -10.7267 -10.6285 -10.6285 -10.6253 -10.6253 0.0318 0.0318 0.0589 0.0589 0.1892 0.1892 0.2574 0.2574 0.6472 0.6472 0.8508 0.8508 0.9084 0.9084 1.0008 1.0008 1.4835 1.4835 1.5579 1.5579 1.9027 1.9027 1.9811 1.9811 7.4035 7.4035 7.4082 7.4082 8.0263 8.0265 8.0390 8.0392 8.1448 8.1451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3297 0.1580 ( 7928 PWs) bands (ev): -36.9476 -36.9476 -36.9475 -36.9475 -18.2328 -18.2328 -18.2257 -18.2257 -17.8682 -17.8682 -17.8584 -17.8584 -17.8439 -17.8439 -17.8421 -17.8421 -10.7193 -10.7193 -10.7191 -10.7191 -10.6353 -10.6353 -10.6328 -10.6328 -0.1639 -0.1639 -0.1630 -0.1630 0.2108 0.2108 0.2839 0.2839 0.7552 0.7552 0.9341 0.9341 1.0416 1.0416 1.1470 1.1470 1.5223 1.5223 1.6015 1.6015 1.9023 1.9023 1.9726 1.9726 7.4589 7.4589 7.4603 7.4603 7.8503 7.8503 7.8598 7.8598 8.0740 8.0744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3297-0.3160 ( 7916 PWs) bands (ev): -36.9476 -36.9476 -36.9475 -36.9475 -18.2293 -18.2293 -18.2292 -18.2292 -17.8630 -17.8630 -17.8629 -17.8629 -17.8434 -17.8434 -17.8434 -17.8434 -10.7099 -10.7099 -10.7099 -10.7099 -10.6427 -10.6427 -10.6427 -10.6427 -0.2835 -0.2835 -0.2835 -0.2835 0.1994 0.1994 0.1994 0.1994 0.9271 0.9271 0.9271 0.9271 1.2061 1.2061 1.2061 1.2061 1.6841 1.6841 1.6841 1.6841 1.8771 1.8771 1.8771 1.8771 7.5952 7.5953 7.5953 7.5953 7.6819 7.6820 7.6822 7.6823 7.8944 7.8944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7910 PWs) bands (ev): -36.9472 -36.9472 -36.9471 -36.9471 -18.2324 -18.2324 -18.2323 -18.2323 -17.8699 -17.8699 -17.8698 -17.8698 -17.8416 -17.8416 -17.8415 -17.8415 -10.6987 -10.6987 -10.6987 -10.6987 -10.6243 -10.6243 -10.6243 -10.6243 0.0827 0.0827 0.0827 0.0827 0.2616 0.2616 0.2616 0.2616 0.6651 0.6651 0.6652 0.6652 1.0494 1.0494 1.0494 1.0494 1.3584 1.3584 1.3584 1.3584 1.6610 1.6610 1.6610 1.6610 7.7758 7.7758 7.7759 7.7759 7.8729 7.8730 7.8730 7.8730 8.0999 8.1000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1580 ( 7910 PWs) bands (ev): -36.9472 -36.9472 -36.9471 -36.9471 -18.2359 -18.2359 -18.2291 -18.2291 -17.8753 -17.8753 -17.8660 -17.8660 -17.8414 -17.8414 -17.8398 -17.8398 -10.6896 -10.6896 -10.6890 -10.6890 -10.6344 -10.6344 -10.6326 -10.6326 -0.0804 -0.0804 -0.0261 -0.0261 0.2390 0.2390 0.2942 0.2942 0.6645 0.6645 0.8414 0.8414 0.9473 0.9473 1.0715 1.0715 1.4513 1.4513 1.5485 1.5485 1.6354 1.6354 1.7340 1.7340 7.2875 7.2875 7.2960 7.2960 8.0435 8.0436 8.0656 8.0656 8.2486 8.2502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3160 ( 7868 PWs) bands (ev): -36.9472 -36.9472 -36.9471 -36.9471 -18.2374 -18.2374 -18.2278 -18.2278 -17.8778 -17.8778 -17.8651 -17.8651 -17.8405 -17.8405 -17.8387 -17.8387 -10.6744 -10.6744 -10.6744 -10.6744 -10.6500 -10.6500 -10.6465 -10.6465 -0.1837 -0.1837 -0.1419 -0.1419 0.2326 0.2326 0.3565 0.3565 0.7139 0.7139 0.8275 0.8275 0.9633 0.9633 0.9890 0.9890 1.5956 1.5956 1.6480 1.6480 1.7159 1.7159 1.7804 1.7804 6.9871 6.9871 6.9879 6.9879 8.0649 8.0650 8.0819 8.0819 8.3891 8.3910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1649 0.0000 ( 7900 PWs) bands (ev): -36.9472 -36.9472 -36.9471 -36.9471 -18.2366 -18.2366 -18.2283 -18.2283 -17.8764 -17.8764 -17.8647 -17.8647 -17.8419 -17.8419 -17.8396 -17.8396 -10.6971 -10.6971 -10.6970 -10.6970 -10.6274 -10.6274 -10.6245 -10.6245 0.0030 0.0030 0.0502 0.0502 0.1989 0.1989 0.2644 0.2644 0.5987 0.5987 0.7640 0.7640 0.9333 0.9333 1.0623 1.0623 1.3934 1.3934 1.5049 1.5049 1.7185 1.7185 1.7919 1.7919 7.4586 7.4586 7.4656 7.4656 7.9594 7.9595 7.9739 7.9740 8.3010 8.3084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1649 0.1580 ( 7916 PWs) bands (ev): -36.9472 -36.9472 -36.9471 -36.9471 -18.2363 -18.2363 -18.2287 -18.2287 -17.8759 -17.8759 -17.8652 -17.8652 -17.8421 -17.8421 -17.8394 -17.8394 -10.6884 -10.6884 -10.6871 -10.6871 -10.6361 -10.6361 -10.6332 -10.6332 -0.2325 -0.2325 -0.0694 -0.0694 0.2014 0.2014 0.3237 0.3237 0.5542 0.5542 0.9346 0.9346 0.9726 0.9726 1.0990 1.0990 1.4546 1.4546 1.6710 1.6710 1.7403 1.7403 1.8469 1.8469 7.2531 7.2531 7.4875 7.4875 7.6996 7.6996 8.1780 8.1780 8.2228 8.2228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1649-0.3160 ( 7936 PWs) bands (ev): -36.9472 -36.9472 -36.9471 -36.9471 -18.2359 -18.2359 -18.2292 -18.2292 -17.8754 -17.8754 -17.8660 -17.8660 -17.8415 -17.8415 -17.8399 -17.8399 -10.6730 -10.6730 -10.6729 -10.6729 -10.6502 -10.6502 -10.6476 -10.6476 -0.2923 -0.2923 -0.2651 -0.2651 0.1775 0.1775 0.2693 0.2693 0.7392 0.7392 0.9076 0.9076 0.9982 0.9982 1.1005 1.1005 1.6444 1.6444 1.6987 1.6987 1.8376 1.8376 1.9036 1.9036 7.1656 7.1656 7.1684 7.1684 7.9401 7.9402 7.9518 7.9518 8.3430 8.3468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3297 0.0000 ( 7944 PWs) bands (ev): -36.9472 -36.9472 -36.9471 -36.9471 -18.2385 -18.2385 -18.2267 -18.2267 -17.8793 -17.8793 -17.8633 -17.8633 -17.8413 -17.8413 -17.8386 -17.8386 -10.6954 -10.6954 -10.6953 -10.6953 -10.6298 -10.6298 -10.6255 -10.6255 -0.0435 -0.0435 -0.0236 -0.0236 0.1434 0.1434 0.2664 0.2664 0.7399 0.7399 0.7448 0.7448 0.8479 0.8479 0.9964 0.9964 1.4275 1.4275 1.5205 1.5205 1.8351 1.8351 1.9661 1.9661 7.2389 7.2389 7.2421 7.2421 8.0439 8.0439 8.0524 8.0524 8.3934 8.3948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3297 0.1580 ( 7904 PWs) bands (ev): -36.9472 -36.9472 -36.9471 -36.9471 -18.2366 -18.2366 -18.2283 -18.2283 -17.8764 -17.8764 -17.8647 -17.8647 -17.8419 -17.8419 -17.8397 -17.8397 -10.6864 -10.6864 -10.6859 -10.6859 -10.6377 -10.6377 -10.6341 -10.6341 -0.2377 -0.2377 -0.2240 -0.2240 0.1304 0.1304 0.2263 0.2263 0.7561 0.7561 0.9020 0.9020 1.0031 1.0031 1.0533 1.0533 1.5452 1.5452 1.6643 1.6643 1.8668 1.8668 1.9906 1.9906 7.3461 7.3461 7.3461 7.3462 7.8921 7.8921 7.9022 7.9022 8.3529 8.3543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3297-0.3160 ( 7896 PWs) bands (ev): -36.9472 -36.9472 -36.9471 -36.9471 -18.2324 -18.2324 -18.2323 -18.2323 -17.8699 -17.8699 -17.8698 -17.8698 -17.8417 -17.8417 -17.8416 -17.8416 -10.6714 -10.6714 -10.6714 -10.6714 -10.6497 -10.6497 -10.6497 -10.6497 -0.3590 -0.3590 -0.3590 -0.3590 0.1160 0.1160 0.1160 0.1160 0.8892 0.8892 0.8892 0.8892 1.1173 1.1173 1.1173 1.1173 1.7434 1.7434 1.7434 1.7434 1.9645 1.9645 1.9645 1.9645 7.5946 7.5946 7.5946 7.5946 7.6066 7.6067 7.6067 7.6067 8.2811 8.2812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1649-0.1580 ( 7911 PWs) bands (ev): -36.9488 -36.9488 -36.9485 -36.9485 -18.2259 -18.2259 -18.2166 -18.2166 -17.8614 -17.8614 -17.8476 -17.8476 -17.8372 -17.8372 -17.8311 -17.8311 -10.9345 -10.9345 -10.7361 -10.7361 -10.6130 -10.6130 -10.6029 -10.6029 -0.4530 -0.4530 0.0303 0.0303 0.4783 0.4783 0.8676 0.8676 0.9417 0.9417 1.0296 1.0296 1.1079 1.1079 1.2888 1.2888 1.4278 1.4278 1.7127 1.7127 1.9624 1.9624 2.0993 2.0993 6.9603 6.9603 7.2401 7.2401 7.7119 7.7120 7.7207 7.7208 7.9210 7.9211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1649-0.1580 ( 7917 PWs) bands (ev): -36.9484 -36.9484 -36.9481 -36.9481 -18.2279 -18.2279 -18.2193 -18.2193 -17.8588 -17.8588 -17.8495 -17.8495 -17.8434 -17.8434 -17.8381 -17.8381 -10.8856 -10.8856 -10.7095 -10.7095 -10.6213 -10.6213 -10.6103 -10.6103 -0.3661 -0.3661 0.0643 0.0643 0.4072 0.4072 0.7275 0.7275 0.8078 0.8078 0.9869 0.9869 1.0882 1.0882 1.1682 1.1682 1.3168 1.3168 1.7103 1.7103 1.9554 1.9554 2.0556 2.0556 7.2467 7.2467 7.4946 7.4946 7.5699 7.5699 7.7471 7.7471 7.9512 7.9512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1649-0.1580 ( 7919 PWs) bands (ev): -36.9476 -36.9476 -36.9474 -36.9474 -18.2331 -18.2331 -18.2253 -18.2253 -17.8679 -17.8679 -17.8584 -17.8584 -17.8466 -17.8466 -17.8397 -17.8397 -10.7770 -10.7770 -10.6640 -10.6640 -10.6399 -10.6399 -10.6251 -10.6251 -0.2352 -0.2352 0.0454 0.0454 0.2814 0.2814 0.3562 0.3562 0.6022 0.6022 0.8990 0.8990 1.0479 1.0479 1.1716 1.1716 1.2946 1.2946 1.6607 1.6607 1.8337 1.8337 1.9771 1.9771 7.2940 7.2941 7.5797 7.5797 7.7107 7.7107 7.9095 7.9095 8.1145 8.1151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1649-0.1580 ( 7916 PWs) bands (ev): -36.9472 -36.9472 -36.9471 -36.9471 -18.2363 -18.2363 -18.2287 -18.2287 -17.8760 -17.8760 -17.8652 -17.8652 -17.8422 -17.8422 -17.8393 -17.8393 -10.6884 -10.6884 -10.6871 -10.6871 -10.6361 -10.6361 -10.6333 -10.6333 -0.2325 -0.2325 -0.0694 -0.0694 0.2014 0.2014 0.3237 0.3237 0.5542 0.5542 0.9346 0.9346 0.9726 0.9726 1.0990 1.0990 1.4546 1.4546 1.6710 1.6710 1.7403 1.7403 1.8469 1.8469 7.2531 7.2531 7.4876 7.4876 7.6995 7.6995 8.1780 8.1783 8.2229 8.2229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.7473 ev ! total energy = -270.36045778 Ry Harris-Foulkes estimate = -270.36045778 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -100.70247812 Ry hartree contribution = 63.22355554 Ry xc contribution = -59.28851769 Ry ewald contribution = -173.59301751 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CaBr2.save init_run : 2.10s CPU 2.53s WALL ( 1 calls) electrons : 72.07s CPU 75.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.72s CPU 1.96s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 64.13s CPU 67.34s WALL ( 9 calls) sum_band : 7.39s CPU 7.48s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.50s CPU 0.52s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.21s WALL ( 760 calls) cegterg : 61.90s CPU 62.52s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.91s WALL ( 360 calls) addusdens : 0.41s CPU 0.42s WALL ( 9 calls) Called by *egterg: h_psi : 34.68s CPU 35.18s WALL ( 2347 calls) s_psi : 1.62s CPU 1.67s WALL ( 2347 calls) g_psi : 0.13s CPU 0.12s WALL ( 1947 calls) cdiaghg : 18.32s CPU 18.48s WALL ( 2267 calls) cegterg:over : 2.93s CPU 2.73s WALL ( 1947 calls) cegterg:upda : 3.00s CPU 3.07s WALL ( 1947 calls) cegterg:last : 0.62s CPU 0.64s WALL ( 364 calls) cdiaghg:chol : 1.11s CPU 1.07s WALL ( 2267 calls) cdiaghg:inve : 0.69s CPU 0.71s WALL ( 2267 calls) cdiaghg:para : 1.02s CPU 1.17s WALL ( 4534 calls) Called by h_psi: h_psi:vloc : 30.40s CPU 30.86s WALL ( 2347 calls) h_psi:vnl : 4.11s CPU 4.11s WALL ( 2347 calls) add_vuspsi : 1.98s CPU 1.92s WALL ( 2347 calls) General routines calbec : 2.78s CPU 2.80s WALL ( 2707 calls) fft : 0.09s CPU 0.10s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 33.15s CPU 33.70s WALL ( 297864 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 11.50s CPU 11.80s WALL ( 298209 calls) PWSCF : 1m18.36s CPU 1m26.11s WALL This run was terminated on: 15:45:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=