Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:34: 2 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 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 56 38 11 2416 1328 209 Max 57 39 13 2421 1341 211 Sum 2039 1377 401 87047 47997 7545 bravais-lattice index = 14 lattice parameter (alat) = 7.9368 a.u. unit-cell volume = 1137.2118 (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 = 46.0000 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)= 7.936849 celldm(2)= 1.485714 celldm(3)= 1.530952 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 1.485714 0.000000 ) a(3) = ( 0.000000 0.000000 1.530952 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.673077 -0.000000 ) b(3) = ( 0.000000 0.000000 0.653188 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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 Cl 7.00 35.45300 Cl( 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 0.1632970), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3265941), wk = 0.0104167 k( 4) = ( 0.0000000 0.1682692 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1682692 0.1632970), wk = 0.0208333 k( 6) = ( 0.0000000 0.1682692 -0.3265941), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3365385 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3365385 0.1632970), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3365385 -0.3265941), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1632970), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.3265941), wk = 0.0208333 k( 13) = ( 0.1666667 0.1682692 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1682692 0.1632970), wk = 0.0416667 k( 15) = ( 0.1666667 0.1682692 -0.3265941), wk = 0.0416667 k( 16) = ( 0.1666667 -0.3365385 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3365385 0.1632970), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3365385 -0.3265941), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1632970), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3265941), wk = 0.0208333 k( 22) = ( 0.3333333 0.1682692 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.1682692 0.1632970), wk = 0.0416667 k( 24) = ( 0.3333333 0.1682692 -0.3265941), wk = 0.0416667 k( 25) = ( 0.3333333 -0.3365385 0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3365385 0.1632970), wk = 0.0416667 k( 27) = ( 0.3333333 -0.3365385 -0.3265941), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1632970), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3265941), wk = 0.0104167 k( 31) = ( -0.5000000 0.1682692 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1682692 0.1632970), wk = 0.0208333 k( 33) = ( -0.5000000 0.1682692 -0.3265941), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3365385 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3365385 0.1632970), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3365385 -0.3265941), wk = 0.0104167 k( 37) = ( 0.0000000 0.1682692 -0.1632970), wk = 0.0208333 k( 38) = ( -0.1666667 0.1682692 -0.1632970), wk = 0.0416667 k( 39) = ( -0.3333333 0.1682692 -0.1632970), wk = 0.0416667 k( 40) = ( 0.5000000 0.1682692 -0.1632970), 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: 87047 G-vectors FFT dimensions: ( 45, 64, 72) Smooth grid: 47997 G-vectors FFT dimensions: ( 36, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 348, 58) NL pseudopotentials 0.54 Mb ( 174, 204) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2419) G-vector shells 0.01 Mb ( 1238) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 348, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 47.99026, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 44.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 8.0 total cpu time spent up to now is 24.5 secs total energy = -289.58481266 Ry Harris-Foulkes estimate = -289.65331879 Ry estimated scf accuracy < 0.14575698 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 5.2 total cpu time spent up to now is 32.6 secs total energy = -289.62061769 Ry Harris-Foulkes estimate = -289.63761750 Ry estimated scf accuracy < 0.03290451 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.86E-05, avg # of iterations = 6.2 total cpu time spent up to now is 41.7 secs total energy = -289.62937694 Ry Harris-Foulkes estimate = -289.62870368 Ry estimated scf accuracy < 0.00101067 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.11E-06, avg # of iterations = 12.0 total cpu time spent up to now is 55.3 secs total energy = -289.62964664 Ry Harris-Foulkes estimate = -289.62966104 Ry estimated scf accuracy < 0.00005162 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 4.0 total cpu time spent up to now is 63.2 secs total energy = -289.62966371 Ry Harris-Foulkes estimate = -289.62966235 Ry estimated scf accuracy < 0.00000124 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 4.1 total cpu time spent up to now is 71.3 secs total energy = -289.62966438 Ry Harris-Foulkes estimate = -289.62966437 Ry estimated scf accuracy < 0.00000014 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-10, avg # of iterations = 4.0 total cpu time spent up to now is 79.3 secs total energy = -289.62966444 Ry Harris-Foulkes estimate = -289.62966444 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-11, avg # of iterations = 3.2 total cpu time spent up to now is 85.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6015 PWs) bands (ev): -36.6573 -36.6573 -36.6560 -36.6560 -17.9531 -17.9531 -17.9192 -17.9192 -17.6006 -17.6006 -17.5531 -17.5531 -17.5491 -17.5491 -17.5333 -17.5333 -11.3157 -11.3157 -10.9227 -10.9227 -10.8103 -10.8103 -10.7962 -10.7962 -0.9415 -0.9415 -0.0305 -0.0305 0.0484 0.0484 0.3473 0.3473 0.5759 0.5759 0.5800 0.5800 0.6145 0.6145 0.6669 0.6669 1.3152 1.3152 1.5792 1.5792 1.6499 1.6499 1.7510 1.7510 7.1460 7.1460 7.3384 7.3384 7.7577 7.7577 8.0082 8.0082 8.1417 8.1417 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 0.1633 ( 6002 PWs) bands (ev): -36.6571 -36.6571 -36.6562 -36.6562 -17.9482 -17.9482 -17.9242 -17.9242 -17.5933 -17.5933 -17.5576 -17.5576 -17.5496 -17.5496 -17.5363 -17.5363 -11.2508 -11.2508 -10.9516 -10.9516 -10.8318 -10.8318 -10.8178 -10.8178 -0.7505 -0.7505 -0.0608 -0.0608 0.1730 0.1730 0.4114 0.4114 0.5291 0.5291 0.5770 0.5770 0.6010 0.6010 0.7439 0.7439 1.1935 1.1935 1.2895 1.2895 1.5490 1.5490 1.6387 1.6387 7.3185 7.3185 7.5215 7.5215 8.0427 8.0428 8.1892 8.1896 8.2587 8.2588 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 0.0000-0.3266 ( 6006 PWs) bands (ev): -36.6568 -36.6568 -36.6565 -36.6565 -17.9363 -17.9363 -17.9360 -17.9360 -17.5758 -17.5758 -17.5755 -17.5755 -17.5434 -17.5434 -17.5431 -17.5431 -11.0928 -11.0928 -11.0928 -11.0928 -10.8368 -10.8368 -10.8368 -10.8368 -0.3334 -0.3334 -0.3334 -0.3334 0.4574 0.4574 0.4574 0.4574 0.5453 0.5453 0.5454 0.5454 0.6800 0.6800 0.6801 0.6801 0.9830 0.9830 0.9831 0.9831 1.4918 1.4918 1.4919 1.4919 7.5497 7.5498 7.5500 7.5500 8.3735 8.3736 8.3737 8.3738 8.4197 8.4198 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 0.1683-0.0000 ( 6005 PWs) bands (ev): -36.6571 -36.6571 -36.6562 -36.6562 -17.9482 -17.9482 -17.9242 -17.9242 -17.5933 -17.5933 -17.5576 -17.5576 -17.5496 -17.5496 -17.5363 -17.5363 -11.2487 -11.2487 -10.9370 -10.9370 -10.8550 -10.8550 -10.8119 -10.8119 -0.7739 -0.7739 -0.1427 -0.1427 0.1295 0.1295 0.4369 0.4369 0.5136 0.5136 0.5576 0.5576 0.7035 0.7035 0.7834 0.7834 1.1950 1.1950 1.2818 1.2818 1.5602 1.5602 1.7191 1.7191 7.3275 7.3275 7.5450 7.5450 8.1297 8.1298 8.1417 8.1417 8.2722 8.2722 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 0.1683 0.1633 ( 6017 PWs) bands (ev): -36.6570 -36.6570 -36.6563 -36.6563 -17.9450 -17.9450 -17.9280 -17.9280 -17.5891 -17.5891 -17.5647 -17.5647 -17.5467 -17.5467 -17.5362 -17.5362 -11.2035 -11.2035 -10.9805 -10.9805 -10.8539 -10.8539 -10.8179 -10.8179 -0.6767 -0.6767 -0.2157 -0.2157 0.2328 0.2328 0.5075 0.5075 0.5330 0.5330 0.5739 0.5739 0.7190 0.7190 0.8265 0.8265 1.0920 1.0920 1.1744 1.1744 1.4649 1.4649 1.5994 1.5994 7.3655 7.3655 7.6120 7.6120 8.1084 8.1084 8.1853 8.1853 8.3049 8.3050 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 0.1683-0.3266 ( 6008 PWs) bands (ev): -36.6568 -36.6568 -36.6565 -36.6565 -17.9370 -17.9370 -17.9367 -17.9367 -17.5781 -17.5781 -17.5779 -17.5779 -17.5403 -17.5403 -17.5401 -17.5401 -11.0927 -11.0927 -11.0927 -11.0927 -10.8368 -10.8368 -10.8367 -10.8367 -0.4412 -0.4412 -0.4411 -0.4411 0.4875 0.4875 0.4875 0.4875 0.5493 0.5493 0.5493 0.5493 0.8630 0.8630 0.8630 0.8630 0.9839 0.9839 0.9840 0.9840 1.4070 1.4070 1.4071 1.4071 7.5154 7.5154 7.5157 7.5157 8.2610 8.2610 8.2611 8.2612 8.4479 8.4480 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 = 0.0000-0.3365 0.0000 ( 6034 PWs) bands (ev): -36.6568 -36.6568 -36.6565 -36.6565 -17.9364 -17.9364 -17.9361 -17.9361 -17.5758 -17.5758 -17.5755 -17.5755 -17.5434 -17.5434 -17.5431 -17.5431 -11.0842 -11.0842 -11.0842 -11.0842 -10.8461 -10.8461 -10.8461 -10.8461 -0.4344 -0.4344 -0.4343 -0.4343 0.5047 0.5047 0.5047 0.5047 0.5350 0.5350 0.5351 0.5351 0.6682 0.6682 0.6682 0.6682 1.0212 1.0212 1.0213 1.0213 1.5979 1.5979 1.5979 1.5979 7.5982 7.5982 7.5985 7.5985 8.3650 8.3651 8.3652 8.4522 8.4525 8.4525 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 = 0.0000-0.3365 0.1633 ( 5984 PWs) bands (ev): -36.6568 -36.6568 -36.6565 -36.6565 -17.9369 -17.9369 -17.9366 -17.9366 -17.5781 -17.5781 -17.5778 -17.5778 -17.5402 -17.5402 -17.5400 -17.5400 -11.0885 -11.0885 -11.0885 -11.0885 -10.8413 -10.8413 -10.8413 -10.8413 -0.4809 -0.4809 -0.4808 -0.4808 0.4768 0.4768 0.4769 0.4769 0.5343 0.5343 0.5344 0.5344 0.8887 0.8887 0.8887 0.8887 1.0066 1.0066 1.0067 1.0067 1.4578 1.4578 1.4579 1.4579 7.5402 7.5402 7.5405 7.5405 8.2393 8.2393 8.2395 8.2395 8.5266 8.5267 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 = 0.0000-0.3365-0.3266 ( 5992 PWs) bands (ev): -36.6568 -36.6568 -36.6565 -36.6565 -17.9376 -17.9376 -17.9373 -17.9373 -17.5801 -17.5801 -17.5799 -17.5799 -17.5375 -17.5375 -17.5373 -17.5373 -11.0926 -11.0926 -11.0926 -11.0926 -10.8368 -10.8368 -10.8367 -10.8367 -0.5272 -0.5272 -0.5271 -0.5271 0.5167 0.5167 0.5167 0.5167 0.5493 0.5493 0.5494 0.5494 0.9679 0.9679 0.9681 0.9681 1.1591 1.1591 1.1591 1.1591 1.2107 1.2107 1.2108 1.2108 7.4448 7.4448 7.4450 7.4450 8.1449 8.1450 8.1451 8.1451 8.5420 8.5420 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 ( 5995 PWs) bands (ev): -36.6566 -36.6566 -36.6555 -36.6555 -17.9535 -17.9535 -17.9251 -17.9251 -17.5931 -17.5931 -17.5654 -17.5654 -17.5493 -17.5493 -17.5478 -17.5478 -11.2482 -11.2482 -10.9050 -10.9050 -10.8241 -10.8241 -10.8119 -10.8119 -0.8132 -0.8132 0.0070 0.0070 0.1517 0.1517 0.2463 0.2463 0.3909 0.3909 0.4610 0.4610 0.7008 0.7008 0.7924 0.7924 0.9819 0.9819 1.4706 1.4706 1.5467 1.5467 1.6541 1.6541 7.4495 7.4495 7.8009 7.8010 7.9161 7.9161 8.0059 8.0063 8.0583 8.0584 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 0.1633 ( 6001 PWs) bands (ev): -36.6565 -36.6565 -36.6556 -36.6556 -17.9498 -17.9498 -17.9290 -17.9290 -17.5879 -17.5879 -17.5648 -17.5648 -17.5563 -17.5563 -17.5471 -17.5471 -11.1906 -11.1906 -10.9239 -10.9239 -10.8488 -10.8488 -10.8314 -10.8314 -0.6419 -0.6419 -0.0138 -0.0138 0.1380 0.1380 0.3580 0.3580 0.4520 0.4520 0.4768 0.4768 0.5928 0.5928 0.7901 0.7901 0.8357 0.8357 1.3685 1.3685 1.4841 1.4841 1.6037 1.6037 7.6268 7.6268 7.8280 7.8280 7.8869 7.8869 8.1015 8.1015 8.1348 8.1349 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 = 0.1667-0.0000-0.3266 ( 6004 PWs) bands (ev): -36.6562 -36.6562 -36.6559 -36.6559 -17.9436 -17.9436 -17.9355 -17.9355 -17.5755 -17.5755 -17.5745 -17.5745 -17.5574 -17.5574 -17.5491 -17.5491 -11.0504 -11.0504 -11.0497 -11.0497 -10.8509 -10.8509 -10.8489 -10.8489 -0.2524 -0.2524 -0.2441 -0.2441 0.2431 0.2431 0.2597 0.2597 0.4498 0.4498 0.4789 0.4789 0.6350 0.6350 0.6637 0.6637 1.0260 1.0260 1.0491 1.0491 1.4846 1.4846 1.5056 1.5056 7.8601 7.8601 7.8618 7.8618 8.0638 8.0638 8.0680 8.0680 8.5185 8.5218 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 0.1683-0.0000 ( 6003 PWs) bands (ev): -36.6564 -36.6564 -36.6556 -36.6556 -17.9500 -17.9500 -17.9287 -17.9287 -17.5879 -17.5879 -17.5648 -17.5648 -17.5564 -17.5564 -17.5469 -17.5469 -11.1896 -11.1896 -10.9094 -10.9094 -10.8709 -10.8709 -10.8254 -10.8254 -0.6605 -0.6605 -0.0952 -0.0952 0.1550 0.1550 0.3484 0.3484 0.3807 0.3807 0.6069 0.6069 0.6319 0.6319 0.7765 0.7765 0.8307 0.8307 1.3628 1.3628 1.4989 1.4989 1.6477 1.6477 7.6302 7.6302 7.8909 7.8910 7.9732 7.9732 8.0035 8.0035 8.2311 8.2311 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 0.1683 0.1633 ( 5999 PWs) bands (ev): -36.6563 -36.6563 -36.6557 -36.6557 -17.9474 -17.9474 -17.9318 -17.9318 -17.5850 -17.5850 -17.5675 -17.5675 -17.5567 -17.5567 -17.5467 -17.5467 -11.1488 -11.1488 -10.9487 -10.9487 -10.8675 -10.8675 -10.8322 -10.8322 -0.5965 -0.5965 -0.1738 -0.1738 0.1421 0.1421 0.3692 0.3692 0.4515 0.4515 0.6228 0.6228 0.6721 0.6721 0.7687 0.7687 0.8746 0.8746 1.3045 1.3045 1.4243 1.4243 1.5703 1.5703 7.6384 7.6384 7.8674 7.8674 7.9361 7.9361 8.1765 8.1765 8.3309 8.3312 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 0.1683-0.3266 ( 5992 PWs) bands (ev): -36.6562 -36.6562 -36.6559 -36.6559 -17.9427 -17.9427 -17.9370 -17.9370 -17.5775 -17.5775 -17.5763 -17.5763 -17.5537 -17.5537 -17.5482 -17.5482 -11.0495 -11.0495 -11.0490 -11.0490 -10.8511 -10.8511 -10.8496 -10.8496 -0.3996 -0.3996 -0.3989 -0.3989 0.2061 0.2061 0.2106 0.2106 0.5927 0.5927 0.6355 0.6355 0.7930 0.7930 0.8298 0.8298 1.0303 1.0303 1.0421 1.0421 1.4074 1.4074 1.4230 1.4230 7.7788 7.7789 7.7815 7.7815 8.0752 8.0753 8.0797 8.0797 8.4736 8.4773 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 = 0.1667-0.3365 0.0000 ( 5992 PWs) bands (ev): -36.6562 -36.6562 -36.6559 -36.6559 -17.9444 -17.9444 -17.9345 -17.9345 -17.5761 -17.5761 -17.5738 -17.5738 -17.5577 -17.5577 -17.5487 -17.5487 -11.0457 -11.0457 -11.0449 -11.0449 -10.8566 -10.8566 -10.8542 -10.8542 -0.3465 -0.3465 -0.3386 -0.3386 0.3387 0.3387 0.3487 0.3487 0.4299 0.4299 0.4534 0.4534 0.6278 0.6278 0.6450 0.6450 1.0373 1.0373 1.0430 1.0430 1.5684 1.5684 1.5729 1.5729 7.9082 7.9082 7.9094 7.9094 8.1419 8.1419 8.1427 8.1428 8.5155 8.5156 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 = 0.1667-0.3365 0.1633 ( 6000 PWs) bands (ev): -36.6562 -36.6562 -36.6559 -36.6559 -17.9433 -17.9433 -17.9363 -17.9363 -17.5779 -17.5779 -17.5759 -17.5759 -17.5539 -17.5539 -17.5480 -17.5480 -11.0472 -11.0472 -11.0466 -11.0466 -10.8540 -10.8540 -10.8522 -10.8522 -0.4318 -0.4318 -0.4290 -0.4290 0.2111 0.2111 0.2126 0.2126 0.6087 0.6087 0.6375 0.6375 0.8008 0.8008 0.8244 0.8244 1.0261 1.0261 1.0283 1.0283 1.4613 1.4613 1.4632 1.4632 7.8073 7.8073 7.8097 7.8097 8.0820 8.0820 8.0833 8.0833 8.4989 8.4992 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 = 0.1667-0.3365-0.3266 ( 6000 PWs) bands (ev): -36.6562 -36.6562 -36.6559 -36.6559 -17.9404 -17.9404 -17.9401 -17.9401 -17.5786 -17.5786 -17.5785 -17.5785 -17.5491 -17.5491 -17.5489 -17.5489 -11.0485 -11.0485 -11.0485 -11.0485 -10.8508 -10.8508 -10.8508 -10.8508 -0.5036 -0.5036 -0.5035 -0.5035 0.1499 0.1499 0.1500 0.1500 0.7916 0.7916 0.7917 0.7917 0.8979 0.8979 0.8979 0.8979 1.1398 1.1398 1.1399 1.1399 1.2482 1.2482 1.2483 1.2483 7.6937 7.6937 7.6939 7.6939 8.0525 8.0525 8.0526 8.0526 8.4448 8.4449 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 ( 5983 PWs) bands (ev): -36.6552 -36.6552 -36.6545 -36.6545 -17.9549 -17.9549 -17.9398 -17.9398 -17.5878 -17.5878 -17.5798 -17.5798 -17.5722 -17.5722 -17.5498 -17.5498 -11.0918 -11.0918 -10.8904 -10.8904 -10.8513 -10.8513 -10.8444 -10.8444 -0.4967 -0.4967 0.0242 0.0242 0.0653 0.0653 0.2242 0.2242 0.3622 0.3622 0.3875 0.3875 0.4845 0.4845 0.7664 0.7664 0.7946 0.7946 1.2824 1.2824 1.3329 1.3329 1.3629 1.3629 7.9705 7.9705 7.9963 7.9963 8.0221 8.0221 8.1201 8.1201 8.4323 8.4323 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 0.1633 ( 5994 PWs) bands (ev): -36.6551 -36.6551 -36.6546 -36.6546 -17.9552 -17.9552 -17.9403 -17.9403 -17.5935 -17.5935 -17.5791 -17.5791 -17.5658 -17.5658 -17.5509 -17.5509 -11.0563 -11.0563 -10.8891 -10.8891 -10.8774 -10.8774 -10.8565 -10.8565 -0.4230 -0.4230 -0.0466 -0.0466 0.0228 0.0228 0.1116 0.1116 0.3208 0.3208 0.4165 0.4165 0.6351 0.6351 0.7172 0.7172 0.8432 0.8432 1.2738 1.2738 1.3332 1.3332 1.4286 1.4286 7.6185 7.6185 7.8721 7.8721 8.2197 8.2197 8.2279 8.2279 8.5506 8.5506 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 = 0.3333-0.0000-0.3266 ( 5972 PWs) bands (ev): -36.6550 -36.6550 -36.6547 -36.6547 -17.9554 -17.9554 -17.9406 -17.9406 -17.5967 -17.5967 -17.5801 -17.5801 -17.5561 -17.5561 -17.5558 -17.5558 -10.9702 -10.9702 -10.9699 -10.9699 -10.8725 -10.8725 -10.8682 -10.8682 -0.2343 -0.2343 -0.2193 -0.2193 -0.0321 -0.0321 -0.0013 -0.0013 0.4206 0.4206 0.4700 0.4700 0.5741 0.5741 0.6013 0.6013 1.1329 1.1329 1.1486 1.1486 1.3970 1.3970 1.4176 1.4176 7.5794 7.5794 7.5817 7.5817 8.3583 8.3583 8.3681 8.3682 8.6371 8.6376 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 0.1683-0.0000 ( 5973 PWs) bands (ev): -36.6551 -36.6551 -36.6546 -36.6546 -17.9559 -17.9559 -17.9393 -17.9393 -17.5951 -17.5951 -17.5765 -17.5765 -17.5667 -17.5667 -17.5509 -17.5509 -11.0598 -11.0598 -10.9084 -10.9084 -10.8630 -10.8630 -10.8489 -10.8489 -0.4020 -0.4020 -0.0217 -0.0217 0.0199 0.0199 0.1881 0.1881 0.2713 0.2713 0.3153 0.3153 0.6818 0.6818 0.7075 0.7075 0.8008 0.8008 1.2227 1.2227 1.3553 1.3553 1.4793 1.4793 7.8065 7.8065 7.8986 7.8986 8.2021 8.2021 8.3211 8.3211 8.4846 8.4846 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 0.1683 0.1633 ( 5986 PWs) bands (ev): -36.6551 -36.6551 -36.6546 -36.6546 -17.9547 -17.9547 -17.9408 -17.9408 -17.5944 -17.5944 -17.5784 -17.5784 -17.5639 -17.5639 -17.5526 -17.5526 -11.0316 -11.0316 -10.9128 -10.9128 -10.8755 -10.8755 -10.8598 -10.8598 -0.4716 -0.4716 -0.1770 -0.1770 0.0291 0.0291 0.0736 0.0736 0.2856 0.2856 0.5066 0.5066 0.6843 0.6843 0.7822 0.7822 0.8914 0.8914 1.2741 1.2741 1.3428 1.3428 1.4925 1.4925 7.6779 7.6779 7.9408 7.9408 8.1441 8.1441 8.2788 8.2788 8.5192 8.5193 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 0.1683-0.3266 ( 5990 PWs) bands (ev): -36.6550 -36.6550 -36.6547 -36.6547 -17.9531 -17.9531 -17.9426 -17.9426 -17.5933 -17.5933 -17.5809 -17.5809 -17.5579 -17.5579 -17.5574 -17.5574 -10.9652 -10.9652 -10.9651 -10.9651 -10.8760 -10.8760 -10.8728 -10.8728 -0.4201 -0.4201 -0.4128 -0.4128 -0.0241 -0.0241 -0.0017 -0.0017 0.4894 0.4894 0.5377 0.5377 0.6992 0.6992 0.7286 0.7286 1.1770 1.1770 1.1909 1.1909 1.4123 1.4123 1.4303 1.4303 7.7107 7.7107 7.7127 7.7127 8.2962 8.2962 8.3018 8.3018 8.4806 8.4809 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 = 0.3333-0.3365 0.0000 ( 5980 PWs) bands (ev): -36.6550 -36.6550 -36.6547 -36.6547 -17.9569 -17.9569 -17.9388 -17.9388 -17.5989 -17.5989 -17.5771 -17.5771 -17.5570 -17.5570 -17.5557 -17.5557 -10.9822 -10.9822 -10.9820 -10.9820 -10.8619 -10.8619 -10.8565 -10.8565 -0.1620 -0.1620 -0.1579 -0.1579 -0.0430 -0.0430 -0.0242 -0.0242 0.4086 0.4086 0.4668 0.4668 0.5034 0.5034 0.5289 0.5289 1.0834 1.0834 1.1043 1.1043 1.4597 1.4597 1.4782 1.4782 7.7819 7.7819 7.7836 7.7836 8.4051 8.4051 8.4101 8.4101 8.5575 8.5577 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 = 0.3333-0.3365 0.1633 ( 6000 PWs) bands (ev): -36.6550 -36.6550 -36.6547 -36.6547 -17.9542 -17.9542 -17.9414 -17.9414 -17.5950 -17.5950 -17.5787 -17.5787 -17.5588 -17.5588 -17.5571 -17.5571 -10.9721 -10.9721 -10.9719 -10.9719 -10.8701 -10.8701 -10.8659 -10.8659 -0.3961 -0.3961 -0.3933 -0.3933 -0.0380 -0.0380 -0.0175 -0.0175 0.5017 0.5017 0.5445 0.5445 0.6819 0.6819 0.7025 0.7025 1.1303 1.1303 1.1526 1.1526 1.4527 1.4527 1.4707 1.4707 7.8449 7.8449 7.8453 7.8453 8.2509 8.2509 8.2567 8.2567 8.4914 8.4915 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 = 0.3333-0.3365-0.3266 ( 6004 PWs) bands (ev): -36.6550 -36.6550 -36.6547 -36.6547 -17.9479 -17.9479 -17.9476 -17.9476 -17.5858 -17.5858 -17.5856 -17.5856 -17.5595 -17.5595 -17.5593 -17.5593 -10.9597 -10.9597 -10.9597 -10.9597 -10.8791 -10.8791 -10.8790 -10.8790 -0.5255 -0.5255 -0.5254 -0.5254 -0.0802 -0.0802 -0.0801 -0.0801 0.5843 0.5843 0.5844 0.5844 0.8206 0.8206 0.8207 0.8207 1.3046 1.3046 1.3047 1.3047 1.3654 1.3654 1.3654 1.3654 8.0009 8.0009 8.0011 8.0011 8.0883 8.0883 8.0885 8.0885 8.3110 8.3110 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 ( 5966 PWs) bands (ev): -36.6544 -36.6544 -36.6541 -36.6541 -17.9525 -17.9525 -17.9522 -17.9522 -17.5944 -17.5944 -17.5941 -17.5941 -17.5579 -17.5579 -17.5577 -17.5577 -10.9481 -10.9481 -10.9481 -10.9481 -10.8629 -10.8629 -10.8629 -10.8629 -0.1482 -0.1482 -0.1481 -0.1481 0.0057 0.0057 0.0058 0.0058 0.3395 0.3395 0.3396 0.3396 0.7120 0.7120 0.7121 0.7121 0.9269 0.9269 0.9269 0.9269 1.2332 1.2332 1.2333 1.2333 8.1587 8.1587 8.1589 8.1589 8.1851 8.1851 8.1853 8.1853 8.4732 8.4733 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 0.1633 ( 5988 PWs) bands (ev): -36.6544 -36.6544 -36.6541 -36.6541 -17.9590 -17.9590 -17.9467 -17.9467 -17.6044 -17.6044 -17.5881 -17.5881 -17.5565 -17.5565 -17.5543 -17.5543 -10.9452 -10.9452 -10.9452 -10.9452 -10.8673 -10.8673 -10.8636 -10.8636 -0.2902 -0.2902 -0.2758 -0.2758 -0.0044 -0.0044 0.0029 0.0029 0.4117 0.4117 0.4585 0.4585 0.6295 0.6295 0.6634 0.6634 1.0618 1.0618 1.0894 1.0894 1.2440 1.2440 1.2719 1.2719 7.6551 7.6551 7.6592 7.6592 8.3907 8.3907 8.4026 8.4026 8.6703 8.6704 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 0.0000-0.3266 ( 5996 PWs) bands (ev): -36.6544 -36.6544 -36.6541 -36.6541 -17.9620 -17.9620 -17.9446 -17.9446 -17.6090 -17.6090 -17.5874 -17.5874 -17.5539 -17.5539 -17.5521 -17.5521 -10.9422 -10.9422 -10.9421 -10.9421 -10.8709 -10.8709 -10.8655 -10.8655 -0.4086 -0.4086 -0.3985 -0.3985 0.0478 0.0478 0.0759 0.0759 0.4821 0.4821 0.4835 0.4835 0.5266 0.5266 0.5511 0.5511 1.2144 1.2144 1.2466 1.2466 1.2679 1.2679 1.3050 1.3050 7.3771 7.3771 7.3793 7.3793 8.4117 8.4117 8.4231 8.4231 8.8402 8.8402 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 0.1683 0.0000 ( 5974 PWs) bands (ev): -36.6544 -36.6544 -36.6541 -36.6541 -17.9602 -17.9602 -17.9452 -17.9452 -17.6064 -17.6064 -17.5856 -17.5856 -17.5575 -17.5575 -17.5538 -17.5538 -10.9585 -10.9585 -10.9581 -10.9581 -10.8554 -10.8554 -10.8504 -10.8504 -0.1930 -0.1930 -0.1807 -0.1807 -0.0239 -0.0239 -0.0175 -0.0175 0.3193 0.3193 0.3560 0.3560 0.6267 0.6267 0.6654 0.6654 1.0134 1.0134 1.0482 1.0482 1.2952 1.2952 1.3126 1.3126 7.8211 7.8211 7.8224 7.8224 8.3281 8.3281 8.3361 8.3361 8.6923 8.6924 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 0.1683 0.1633 ( 5972 PWs) bands (ev): -36.6544 -36.6544 -36.6541 -36.6541 -17.9597 -17.9597 -17.9459 -17.9459 -17.6055 -17.6055 -17.5865 -17.5865 -17.5586 -17.5586 -17.5528 -17.5528 -10.9570 -10.9570 -10.9342 -10.9342 -10.8758 -10.8758 -10.8536 -10.8536 -0.4589 -0.4589 -0.2864 -0.2864 -0.0448 -0.0448 0.0572 0.0572 0.2506 0.2506 0.5824 0.5824 0.5937 0.5937 0.7155 0.7155 1.0535 1.0535 1.2604 1.2604 1.3003 1.3003 1.3645 1.3645 7.6330 7.6330 7.8476 7.8476 8.0821 8.0821 8.5618 8.5618 8.6032 8.6032 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 0.1683-0.3266 ( 5968 PWs) bands (ev): -36.6544 -36.6544 -36.6541 -36.6541 -17.9590 -17.9590 -17.9467 -17.9467 -17.6044 -17.6044 -17.5881 -17.5881 -17.5566 -17.5566 -17.5544 -17.5544 -10.9323 -10.9323 -10.9316 -10.9316 -10.8797 -10.8797 -10.8752 -10.8752 -0.5107 -0.5107 -0.5029 -0.5029 -0.0474 -0.0474 -0.0236 -0.0236 0.4893 0.4893 0.5480 0.5480 0.6119 0.6119 0.6498 0.6498 1.2638 1.2638 1.2836 1.2836 1.3868 1.3868 1.4111 1.4111 7.5629 7.5629 7.5658 7.5658 8.3273 8.3273 8.3365 8.3365 8.7625 8.7626 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 =-0.5000-0.3365 0.0000 ( 5996 PWs) bands (ev): -36.6544 -36.6544 -36.6541 -36.6541 -17.9637 -17.9637 -17.9425 -17.9425 -17.6116 -17.6116 -17.5840 -17.5840 -17.5552 -17.5552 -17.5517 -17.5517 -10.9669 -10.9669 -10.9669 -10.9669 -10.8477 -10.8477 -10.8412 -10.8412 -0.2530 -0.2530 -0.2510 -0.2510 -0.0259 -0.0259 -0.0007 -0.0007 0.3835 0.3835 0.4111 0.4111 0.5166 0.5166 0.5850 0.5850 1.0254 1.0254 1.0548 1.0548 1.4157 1.4157 1.4489 1.4489 7.6252 7.6252 7.6266 7.6266 8.4049 8.4049 8.4109 8.4109 8.8239 8.8249 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 =-0.5000-0.3365 0.1633 ( 5984 PWs) bands (ev): -36.6544 -36.6544 -36.6541 -36.6541 -17.9603 -17.9603 -17.9452 -17.9452 -17.6064 -17.6064 -17.5856 -17.5856 -17.5577 -17.5577 -17.5540 -17.5540 -10.9494 -10.9494 -10.9484 -10.9484 -10.8637 -10.8637 -10.8582 -10.8582 -0.4503 -0.4503 -0.4446 -0.4446 -0.0939 -0.0939 -0.0675 -0.0675 0.5110 0.5110 0.5626 0.5626 0.5922 0.5922 0.6159 0.6159 1.1698 1.1698 1.2059 1.2059 1.4404 1.4404 1.4738 1.4738 7.7430 7.7430 7.7435 7.7435 8.2664 8.2664 8.2737 8.2737 8.7737 8.7738 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 =-0.5000-0.3365-0.3266 ( 5992 PWs) bands (ev): -36.6544 -36.6544 -36.6541 -36.6541 -17.9526 -17.9526 -17.9523 -17.9523 -17.5945 -17.5945 -17.5942 -17.5942 -17.5582 -17.5582 -17.5580 -17.5580 -10.9152 -10.9152 -10.9152 -10.9152 -10.8931 -10.8931 -10.8931 -10.8931 -0.5800 -0.5800 -0.5799 -0.5799 -0.1452 -0.1452 -0.1451 -0.1451 0.5433 0.5433 0.5434 0.5434 0.7287 0.7287 0.7288 0.7288 1.3486 1.3486 1.3487 1.3487 1.4674 1.4674 1.4675 1.4675 7.9945 7.9945 7.9946 7.9947 8.0148 8.0148 8.0150 8.0150 8.7006 8.7007 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 0.1683-0.1633 ( 6017 PWs) bands (ev): -36.6570 -36.6570 -36.6563 -36.6563 -17.9450 -17.9450 -17.9280 -17.9280 -17.5891 -17.5891 -17.5647 -17.5647 -17.5466 -17.5466 -17.5362 -17.5362 -11.2035 -11.2035 -10.9805 -10.9805 -10.8539 -10.8539 -10.8179 -10.8179 -0.6766 -0.6766 -0.2157 -0.2157 0.2328 0.2328 0.5076 0.5076 0.5330 0.5330 0.5738 0.5738 0.7190 0.7190 0.8265 0.8265 1.0920 1.0920 1.1744 1.1744 1.4649 1.4649 1.5994 1.5994 7.3657 7.3657 7.6118 7.6118 8.1083 8.1083 8.1854 8.1854 8.3050 8.3050 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 0.1683-0.1633 ( 5999 PWs) bands (ev): -36.6563 -36.6563 -36.6557 -36.6557 -17.9474 -17.9474 -17.9318 -17.9318 -17.5850 -17.5850 -17.5675 -17.5675 -17.5566 -17.5566 -17.5467 -17.5467 -11.1488 -11.1488 -10.9487 -10.9487 -10.8675 -10.8675 -10.8323 -10.8323 -0.5964 -0.5964 -0.1738 -0.1738 0.1420 0.1420 0.3693 0.3693 0.4514 0.4514 0.6228 0.6228 0.6722 0.6722 0.7687 0.7687 0.8746 0.8746 1.3046 1.3046 1.4243 1.4243 1.5703 1.5703 7.6385 7.6385 7.8674 7.8674 7.9359 7.9359 8.1766 8.1766 8.3309 8.3311 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 0.1683-0.1633 ( 5986 PWs) bands (ev): -36.6551 -36.6551 -36.6546 -36.6546 -17.9547 -17.9547 -17.9408 -17.9408 -17.5944 -17.5944 -17.5783 -17.5783 -17.5641 -17.5641 -17.5525 -17.5525 -11.0316 -11.0316 -10.9127 -10.9127 -10.8755 -10.8755 -10.8598 -10.8598 -0.4716 -0.4716 -0.1771 -0.1771 0.0291 0.0291 0.0736 0.0736 0.2855 0.2855 0.5066 0.5066 0.6844 0.6844 0.7822 0.7822 0.8914 0.8914 1.2741 1.2741 1.3427 1.3427 1.4926 1.4926 7.6779 7.6779 7.9409 7.9409 8.1441 8.1441 8.2788 8.2788 8.5190 8.5192 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 0.1683-0.1633 ( 5972 PWs) bands (ev): -36.6544 -36.6544 -36.6541 -36.6541 -17.9597 -17.9597 -17.9459 -17.9459 -17.6056 -17.6056 -17.5864 -17.5864 -17.5588 -17.5588 -17.5527 -17.5527 -10.9570 -10.9570 -10.9342 -10.9342 -10.8758 -10.8758 -10.8535 -10.8535 -0.4588 -0.4588 -0.2865 -0.2865 -0.0447 -0.0447 0.0571 0.0571 0.2505 0.2505 0.5824 0.5824 0.5937 0.5937 0.7156 0.7156 1.0536 1.0536 1.2603 1.2603 1.3002 1.3002 1.3646 1.3646 7.6330 7.6330 7.8477 7.8477 8.0820 8.0820 8.5619 8.5619 8.6035 8.6035 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 3.1735 ev ! total energy = -289.62966445 Ry Harris-Foulkes estimate = -289.62966445 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -105.28760915 Ry hartree contribution = 66.54747259 Ry xc contribution = -67.88089677 Ry ewald contribution = -183.00863112 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CaCl2.save init_run : 2.00s CPU 2.17s WALL ( 1 calls) electrons : 79.28s CPU 82.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 1.75s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 69.73s CPU 72.17s WALL ( 9 calls) sum_band : 8.62s CPU 8.68s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 0.94s CPU 0.98s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 760 calls) cegterg : 66.12s CPU 66.94s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.34s CPU 2.33s WALL ( 360 calls) addusdens : 0.62s CPU 0.62s WALL ( 9 calls) Called by *egterg: h_psi : 34.90s CPU 35.33s WALL ( 2714 calls) s_psi : 3.00s CPU 3.02s WALL ( 2714 calls) g_psi : 0.08s CPU 0.09s WALL ( 2314 calls) cdiaghg : 22.20s CPU 22.59s WALL ( 2634 calls) cegterg:over : 2.48s CPU 2.48s WALL ( 2314 calls) cegterg:upda : 2.65s CPU 2.72s WALL ( 2314 calls) cegterg:last : 0.52s CPU 0.54s WALL ( 369 calls) cdiaghg:chol : 1.20s CPU 1.30s WALL ( 2634 calls) cdiaghg:inve : 0.86s CPU 0.88s WALL ( 2634 calls) cdiaghg:para : 1.34s CPU 1.45s WALL ( 5268 calls) Called by h_psi: h_psi:vloc : 28.29s CPU 28.63s WALL ( 2714 calls) h_psi:vnl : 6.47s CPU 6.56s WALL ( 2714 calls) add_vuspsi : 3.47s CPU 3.52s WALL ( 2714 calls) General routines calbec : 3.82s CPU 3.88s WALL ( 3074 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 30.59s CPU 31.08s WALL ( 307352 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 11.38s CPU 11.49s WALL ( 307697 calls) PWSCF : 1m25.47s CPU 1m33.95s WALL This run was terminated on: 16:35:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=