Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 37 10 1946 1899 275 Max 38 38 11 1954 1927 279 Sum 2701 2667 731 140313 137655 19943 bravais-lattice index = 14 lattice parameter (alat) = 9.9131 a.u. unit-cell volume = 1424.4297 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 9.913125 celldm(2)= 1.064147 celldm(3)= 1.402760 celldm(4)= -0.082234 celldm(5)= -0.174267 celldm(6)= -0.045380 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.048291 1.063050 0.000000 ) a(3) = ( -0.244455 -0.126579 1.375484 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.045427 0.181903 ) b(2) = ( 0.000000 0.940689 0.086567 ) b(3) = ( 0.000000 0.000000 0.727017 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 4 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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. # 5 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Co 17.00 58.93320 Co( 1.00) Zn 12.00 65.40900 Zn( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2423389), wk = 0.0416667 k( 3) = ( 0.0000000 0.2351723 0.0216417), wk = 0.0416667 k( 4) = ( 0.0000000 0.2351723 0.2639806), wk = 0.0416667 k( 5) = ( 0.0000000 0.2351723 -0.2206972), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4703447 -0.0432834), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4703447 0.1990555), wk = 0.0416667 k( 8) = ( 0.2500000 0.0113568 0.0454758), wk = 0.0416667 k( 9) = ( 0.2500000 0.0113568 0.2878147), wk = 0.0416667 k( 10) = ( 0.2500000 0.0113568 -0.1968632), wk = 0.0416667 k( 11) = ( 0.2500000 0.2465291 0.0671175), wk = 0.0416667 k( 12) = ( 0.2500000 0.2465291 0.3094564), wk = 0.0416667 k( 13) = ( 0.2500000 0.2465291 -0.1752215), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4589878 0.0021924), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4589878 0.2445313), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4589878 -0.2401466), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2238155 0.0238341), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2238155 0.2661730), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2238155 -0.2185049), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0227136 -0.0909516), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0227136 0.1513874), wk = 0.0416667 k( 22) = ( -0.5000000 0.2124587 -0.0693099), wk = 0.0416667 k( 23) = ( -0.5000000 0.2124587 0.1730291), wk = 0.0416667 k( 24) = ( -0.5000000 0.2124587 -0.3116488), wk = 0.0416667 k( 25) = ( -0.5000000 -0.4930583 -0.1342350), wk = 0.0208333 k( 26) = ( -0.5000000 -0.4930583 0.1081040), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 140313 G-vectors FFT dimensions: ( 60, 64, 80) Smooth grid: 137655 G-vectors FFT dimensions: ( 60, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 494, 156) NL pseudopotentials 1.31 Mb ( 247, 348) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.01 Mb ( 1954) G-vector shells 0.01 Mb ( 1954) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.70 Mb ( 494, 624) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 1.66 Mb ( 348, 2, 156) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 129.99224, renormalised to 130.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 92.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 39.8 secs total energy = -1211.26328954 Ry Harris-Foulkes estimate = -1214.46168079 Ry estimated scf accuracy < 4.45680075 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 4.4 total cpu time spent up to now is 76.3 secs total energy = -1209.69250292 Ry Harris-Foulkes estimate = -1216.22453513 Ry estimated scf accuracy < 18.59030376 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 3.2 total cpu time spent up to now is 101.8 secs total energy = -1210.52833702 Ry Harris-Foulkes estimate = -1215.02826006 Ry estimated scf accuracy < 36.32024897 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 3.8 total cpu time spent up to now is 123.4 secs total energy = -1212.58050792 Ry Harris-Foulkes estimate = -1215.22759530 Ry estimated scf accuracy < 27.76671609 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 2.0 total cpu time spent up to now is 142.2 secs total energy = -1213.30678323 Ry Harris-Foulkes estimate = -1213.64409835 Ry estimated scf accuracy < 2.93925702 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 1.0 total cpu time spent up to now is 159.8 secs total energy = -1213.35217584 Ry Harris-Foulkes estimate = -1213.44031983 Ry estimated scf accuracy < 2.25829427 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 1.0 total cpu time spent up to now is 177.5 secs total energy = -1213.26161564 Ry Harris-Foulkes estimate = -1213.38630776 Ry estimated scf accuracy < 1.42818214 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 1.0 total cpu time spent up to now is 195.0 secs total energy = -1213.35230043 Ry Harris-Foulkes estimate = -1213.39664658 Ry estimated scf accuracy < 1.16612380 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 212.5 secs total energy = -1213.32890202 Ry Harris-Foulkes estimate = -1213.36297187 Ry estimated scf accuracy < 0.76533351 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 230.1 secs total energy = -1213.34584219 Ry Harris-Foulkes estimate = -1213.35654993 Ry estimated scf accuracy < 0.39752683 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 247.9 secs total energy = -1213.34863892 Ry Harris-Foulkes estimate = -1213.35151038 Ry estimated scf accuracy < 0.02090377 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 7.3 total cpu time spent up to now is 277.2 secs total energy = -1213.35080036 Ry Harris-Foulkes estimate = -1213.35269900 Ry estimated scf accuracy < 0.05787223 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 294.8 secs total energy = -1213.35144425 Ry Harris-Foulkes estimate = -1213.35211576 Ry estimated scf accuracy < 0.00911574 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 1.0 total cpu time spent up to now is 312.3 secs total energy = -1213.35171995 Ry Harris-Foulkes estimate = -1213.35208814 Ry estimated scf accuracy < 0.01656229 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 1.0 total cpu time spent up to now is 329.8 secs total energy = -1213.35186674 Ry Harris-Foulkes estimate = -1213.35194892 Ry estimated scf accuracy < 0.00154043 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 1.2 total cpu time spent up to now is 347.6 secs total energy = -1213.35191620 Ry Harris-Foulkes estimate = -1213.35192886 Ry estimated scf accuracy < 0.00047255 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 365.4 secs total energy = -1213.35192623 Ry Harris-Foulkes estimate = -1213.35192983 Ry estimated scf accuracy < 0.00007824 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 385.5 secs total energy = -1213.35193282 Ry Harris-Foulkes estimate = -1213.35193401 Ry estimated scf accuracy < 0.00002258 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 2.7 total cpu time spent up to now is 406.5 secs total energy = -1213.35193539 Ry Harris-Foulkes estimate = -1213.35193564 Ry estimated scf accuracy < 0.00000110 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-10, avg # of iterations = 3.5 total cpu time spent up to now is 437.1 secs total energy = -1213.35193582 Ry Harris-Foulkes estimate = -1213.35193599 Ry estimated scf accuracy < 0.00000227 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 454.6 secs total energy = -1213.35193588 Ry Harris-Foulkes estimate = -1213.35193591 Ry estimated scf accuracy < 0.00000049 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 473.6 secs total energy = -1213.35193590 Ry Harris-Foulkes estimate = -1213.35193592 Ry estimated scf accuracy < 0.00000012 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-11, avg # of iterations = 1.0 total cpu time spent up to now is 491.0 secs total energy = -1213.35193590 Ry Harris-Foulkes estimate = -1213.35193591 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 515.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17169 PWs) bands (ev): -84.2056 -84.2056 -84.0063 -84.0063 -49.9190 -49.9190 -49.7165 -49.7165 -48.2862 -48.2862 -48.0794 -48.0794 -48.0031 -48.0031 -47.8309 -47.8309 -18.3095 -18.3095 -18.2079 -18.2079 -15.3594 -15.3594 -15.2443 -15.2443 -13.9415 -13.9415 -13.6929 -13.6929 -13.3163 -13.3163 -13.2694 -13.2694 -10.4414 -10.4414 -10.2979 -10.2979 -6.7646 -6.7646 -6.7395 -6.7395 -3.9275 -3.9275 -3.3658 -3.3658 -2.8162 -2.8162 -2.4867 -2.4867 -2.3525 -2.3525 -1.6384 -1.6384 -1.2602 -1.2602 -0.7967 -0.7967 -0.7668 -0.7668 -0.4905 -0.4905 -0.2290 -0.2290 -0.1787 -0.1787 -0.0797 -0.0797 0.0284 0.0284 0.1779 0.1779 0.2536 0.2536 0.3049 0.3049 0.5466 0.5466 0.6443 0.6443 1.0012 1.0012 1.0430 1.0430 1.4958 1.4958 1.6227 1.6227 1.8510 1.8510 2.1322 2.1322 2.2504 2.2504 2.4548 2.4548 2.7247 2.7247 2.8332 2.8332 2.9205 2.9205 3.1328 3.1328 3.5952 3.5952 3.8378 3.8378 3.8482 3.8482 4.3829 4.3829 4.5095 4.5095 4.6182 4.6182 5.0589 5.0589 6.1820 6.1820 6.7650 6.7650 6.8503 6.8503 6.9979 6.9979 7.2455 7.2455 7.4276 7.4276 7.7553 7.7553 7.9977 7.9977 8.0604 8.0604 8.1094 8.1094 8.2105 8.2105 10.7360 10.7360 11.3164 11.3164 11.8064 11.8064 12.3357 12.3357 12.4710 12.4710 12.5593 12.5593 13.0347 13.0347 13.2246 13.2246 13.5398 13.5399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2423 ( 17190 PWs) bands (ev): -84.2057 -84.2057 -84.0065 -84.0065 -49.9191 -49.9191 -49.7165 -49.7165 -48.2863 -48.2863 -48.0794 -48.0794 -48.0032 -48.0032 -47.8309 -47.8309 -18.2977 -18.2977 -18.2201 -18.2201 -15.3345 -15.3345 -15.2736 -15.2736 -13.8827 -13.8827 -13.7513 -13.7513 -13.3177 -13.3177 -13.2685 -13.2685 -10.4342 -10.4342 -10.2957 -10.2957 -6.7610 -6.7610 -6.7475 -6.7475 -3.8581 -3.8581 -3.4326 -3.4326 -2.8139 -2.8139 -2.6606 -2.6606 -2.1052 -2.1052 -1.7718 -1.7718 -1.1247 -1.1247 -0.8796 -0.8796 -0.7362 -0.7362 -0.6186 -0.6186 -0.2226 -0.2226 -0.1384 -0.1384 -0.0690 -0.0690 0.0365 0.0365 0.1977 0.1977 0.2358 0.2358 0.3102 0.3102 0.3947 0.3947 0.8501 0.8501 0.9402 0.9402 1.0611 1.0611 1.5801 1.5801 1.7615 1.7615 1.8612 1.8612 1.9950 1.9950 2.1520 2.1520 2.3341 2.3341 2.6738 2.6738 2.9162 2.9162 3.0939 3.0939 3.3491 3.3491 3.5872 3.5872 3.7116 3.7116 3.8499 3.8499 4.1556 4.1556 4.5256 4.5256 4.6147 4.6147 4.9647 4.9647 6.1900 6.1900 6.7664 6.7664 6.8501 6.8501 7.0108 7.0108 7.2685 7.2685 7.4289 7.4289 7.9329 7.9329 8.0003 8.0003 8.0786 8.0786 8.1313 8.1313 8.4102 8.4102 10.2210 10.2210 11.3430 11.3430 11.7926 11.7926 12.0342 12.0342 12.3231 12.3231 12.8127 12.8127 13.0736 13.0736 13.3867 13.3867 13.5770 13.5771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2352 0.0216 ( 17210 PWs) bands (ev): -84.2059 -84.2059 -84.0066 -84.0066 -49.9188 -49.9188 -49.7167 -49.7167 -48.2858 -48.2858 -48.0795 -48.0795 -48.0036 -48.0036 -47.8311 -47.8311 -18.2983 -18.2983 -18.2037 -18.2037 -15.3873 -15.3873 -15.2605 -15.2605 -13.9092 -13.9092 -13.7198 -13.7198 -13.3098 -13.3098 -13.2756 -13.2756 -10.4174 -10.4174 -10.3155 -10.3155 -6.7572 -6.7572 -6.6836 -6.6836 -3.8073 -3.8073 -3.3504 -3.3504 -2.8650 -2.8650 -2.6001 -2.6001 -2.2449 -2.2449 -1.8255 -1.8255 -1.0503 -1.0503 -0.8477 -0.8477 -0.6801 -0.6801 -0.4986 -0.4986 -0.3661 -0.3661 -0.2752 -0.2752 -0.0414 -0.0414 0.0541 0.0541 0.2264 0.2264 0.2834 0.2834 0.3754 0.3754 0.5462 0.5462 0.7383 0.7383 0.9686 0.9686 1.0951 1.0951 1.4344 1.4344 1.5937 1.5937 1.7498 1.7498 1.9980 1.9980 2.0990 2.0990 2.3582 2.3582 2.5712 2.5712 2.8598 2.8598 2.9232 2.9232 3.2780 3.2780 3.6076 3.6076 3.8352 3.8352 3.8858 3.8858 4.3209 4.3209 4.4288 4.4288 4.6428 4.6428 4.9947 4.9947 6.4038 6.4038 6.8274 6.8274 6.8953 6.8953 7.0182 7.0182 7.1907 7.1907 7.2870 7.2870 7.8765 7.8765 7.9993 7.9993 8.0190 8.0190 8.0914 8.0914 8.4411 8.4411 10.5503 10.5503 11.4187 11.4187 11.9028 11.9028 12.4709 12.4709 12.5358 12.5358 12.7727 12.7727 13.1024 13.1024 13.2775 13.2775 13.5136 13.5136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2352 0.2640 ( 17198 PWs) bands (ev): -84.2058 -84.2058 -84.0065 -84.0065 -49.9188 -49.9188 -49.7167 -49.7167 -48.2858 -48.2858 -48.0794 -48.0794 -48.0036 -48.0036 -47.8311 -47.8311 -18.2873 -18.2873 -18.2151 -18.2151 -15.3809 -15.3809 -15.2654 -15.2654 -13.9130 -13.9130 -13.7204 -13.7204 -13.3109 -13.3109 -13.2746 -13.2746 -10.4125 -10.4125 -10.3118 -10.3118 -6.7377 -6.7377 -6.7072 -6.7072 -3.8029 -3.8029 -3.3745 -3.3745 -2.9230 -2.9230 -2.5398 -2.5398 -2.1094 -2.1094 -1.9215 -1.9215 -1.0033 -1.0033 -0.8911 -0.8911 -0.6715 -0.6715 -0.5801 -0.5801 -0.3565 -0.3565 -0.2699 -0.2699 -0.0361 -0.0361 0.0558 0.0558 0.1661 0.1661 0.2790 0.2790 0.3969 0.3969 0.4817 0.4817 0.8969 0.8969 0.9641 0.9641 1.0977 1.0977 1.3865 1.3865 1.5910 1.5910 1.7582 1.7582 1.9027 1.9027 2.0768 2.0768 2.4020 2.4020 2.6928 2.6928 2.7670 2.7670 3.1654 3.1654 3.3760 3.3760 3.4907 3.4907 3.8223 3.8223 3.8789 3.8789 4.1780 4.1780 4.4538 4.4538 4.6292 4.6292 4.9054 4.9054 6.4298 6.4298 6.8272 6.8272 6.8949 6.8949 7.0198 7.0198 7.2003 7.2003 7.2851 7.2851 7.7486 7.7486 7.9467 7.9467 7.9975 7.9975 8.0848 8.0848 8.9810 8.9810 10.4329 10.4329 10.9840 10.9840 11.9471 11.9471 12.2207 12.2207 12.6169 12.6169 12.9471 12.9471 13.0970 13.0970 13.3692 13.3692 13.6204 13.6204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2352-0.2207 ( 17206 PWs) bands (ev): -84.2059 -84.2059 -84.0066 -84.0066 -49.9188 -49.9188 -49.7167 -49.7167 -48.2859 -48.2859 -48.0795 -48.0795 -48.0036 -48.0036 -47.8311 -47.8311 -18.2894 -18.2894 -18.2129 -18.2129 -15.3453 -15.3453 -15.3069 -15.3069 -13.8480 -13.8480 -13.7805 -13.7805 -13.3108 -13.3108 -13.2749 -13.2749 -10.4099 -10.4099 -10.3139 -10.3139 -6.7439 -6.7439 -6.7007 -6.7007 -3.7256 -3.7256 -3.4358 -3.4358 -2.8681 -2.8681 -2.6913 -2.6913 -2.1057 -2.1057 -1.8381 -1.8381 -0.9997 -0.9997 -0.8816 -0.8816 -0.6893 -0.6893 -0.5968 -0.5968 -0.3189 -0.3189 -0.2269 -0.2269 -0.0940 -0.0940 -0.0034 -0.0034 0.1918 0.1918 0.2561 0.2561 0.4006 0.4006 0.4488 0.4488 0.8373 0.8373 0.9864 0.9864 1.0889 1.0889 1.5108 1.5108 1.6748 1.6748 1.8696 1.8696 1.9343 1.9343 1.9901 1.9901 2.2937 2.2937 2.6775 2.6775 2.8153 2.8153 3.0536 3.0536 3.3935 3.3935 3.5044 3.5044 3.8081 3.8081 3.8987 3.8987 4.2369 4.2369 4.4189 4.4189 4.5961 4.5961 4.9310 4.9310 6.4232 6.4232 6.8255 6.8255 6.8933 6.8933 7.0271 7.0271 7.1972 7.1972 7.2922 7.2922 7.8497 7.8497 7.8882 7.8882 8.0002 8.0002 8.0774 8.0774 8.8138 8.8138 10.4759 10.4759 11.3195 11.3195 11.9542 11.9542 12.1255 12.1255 12.4876 12.4876 12.6448 12.6448 12.9409 12.9409 13.3733 13.3733 13.5412 13.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0894 0.0894 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4703-0.0433 ( 17220 PWs) bands (ev): -84.2059 -84.2059 -84.0067 -84.0067 -49.9186 -49.9186 -49.7168 -49.7168 -48.2854 -48.2854 -48.0795 -48.0795 -48.0040 -48.0040 -47.8313 -47.8313 -18.2867 -18.2867 -18.1998 -18.1998 -15.4163 -15.4163 -15.2752 -15.2752 -13.8638 -13.8638 -13.7601 -13.7601 -13.2985 -13.2985 -13.2865 -13.2865 -10.3722 -10.3722 -10.3545 -10.3545 -6.7372 -6.7372 -6.6404 -6.6404 -3.5304 -3.5304 -3.4935 -3.4935 -2.9399 -2.9399 -2.6630 -2.6630 -2.0596 -2.0596 -2.0467 -2.0467 -0.9167 -0.9167 -0.8922 -0.8922 -0.5499 -0.5499 -0.5374 -0.5374 -0.4382 -0.4382 -0.3276 -0.3276 -0.0316 -0.0316 0.0722 0.0722 0.1887 0.1887 0.3649 0.3649 0.4903 0.4903 0.5100 0.5100 0.8477 0.8477 0.8830 0.8830 1.1375 1.1375 1.2589 1.2589 1.6255 1.6255 1.7061 1.7061 1.8757 1.8757 2.0456 2.0456 2.1374 2.1374 2.4587 2.4587 2.8880 2.8880 2.9116 2.9116 3.4508 3.4508 3.5548 3.5548 3.8128 3.8128 3.8806 3.8806 4.3173 4.3173 4.3770 4.3770 4.8012 4.8012 4.8528 4.8528 6.7579 6.7579 6.8862 6.8862 6.9196 6.9196 6.9926 6.9926 7.0325 7.0325 7.1391 7.1391 7.8479 7.8479 7.9962 7.9962 8.0077 8.0077 8.0292 8.0292 9.0159 9.0159 10.0264 10.0264 11.8451 11.8451 12.0240 12.0240 12.4260 12.4260 12.7493 12.7493 12.8998 12.8998 13.0776 13.0776 13.3282 13.3282 13.6884 13.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1007 0.1007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4703 0.1991 ( 17216 PWs) bands (ev): -84.2059 -84.2059 -84.0067 -84.0067 -49.9186 -49.9186 -49.7168 -49.7168 -48.2854 -48.2854 -48.0795 -48.0795 -48.0041 -48.0041 -47.8313 -47.8313 -18.2788 -18.2788 -18.2079 -18.2079 -15.3981 -15.3981 -15.2922 -15.2922 -13.8907 -13.8907 -13.7372 -13.7372 -13.2992 -13.2992 -13.2859 -13.2859 -10.3657 -10.3657 -10.3527 -10.3527 -6.7148 -6.7148 -6.6661 -6.6661 -3.6219 -3.6219 -3.4222 -3.4222 -2.9751 -2.9751 -2.5838 -2.5838 -2.0551 -2.0551 -2.0243 -2.0243 -0.9189 -0.9189 -0.8774 -0.8774 -0.5929 -0.5929 -0.5234 -0.5234 -0.4426 -0.4426 -0.3467 -0.3467 -0.0298 -0.0298 0.0182 0.0182 0.1461 0.1461 0.2954 0.2954 0.4435 0.4435 0.5639 0.5639 0.8292 0.8292 0.9354 0.9354 1.0973 1.0973 1.2954 1.2954 1.5793 1.5793 1.7352 1.7352 1.8502 1.8502 2.0286 2.0286 2.4046 2.4046 2.5377 2.5377 2.7189 2.7189 3.1678 3.1678 3.3571 3.3571 3.4438 3.4438 3.8473 3.8473 3.9271 3.9271 4.2779 4.2779 4.3690 4.3690 4.7508 4.7508 4.8071 4.8071 6.7733 6.7733 6.8851 6.8851 6.9476 6.9476 6.9891 6.9891 7.0385 7.0385 7.1447 7.1447 7.6619 7.6619 7.8396 7.8396 8.0041 8.0041 8.0264 8.0264 9.4090 9.4090 10.2250 10.2250 11.6252 11.6252 11.8811 11.8811 12.2571 12.2571 12.6666 12.6666 12.7999 12.7999 12.9287 12.9287 13.4394 13.4394 13.6680 13.6681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1704 0.1704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0114 0.0455 ( 17198 PWs) bands (ev): -84.2059 -84.2059 -84.0066 -84.0066 -49.9191 -49.9191 -49.7166 -49.7166 -48.2863 -48.2863 -48.0794 -48.0794 -48.0032 -48.0032 -47.8310 -47.8310 -18.3033 -18.3033 -18.2085 -18.2085 -15.3330 -15.3330 -15.2332 -15.2332 -13.9061 -13.9061 -13.6805 -13.6805 -13.4244 -13.4244 -13.3129 -13.3129 -10.4229 -10.4229 -10.3013 -10.3013 -6.7444 -6.7444 -6.7391 -6.7391 -3.8755 -3.8755 -3.4009 -3.4009 -2.7382 -2.7382 -2.4399 -2.4399 -2.1227 -2.1227 -1.6043 -1.6043 -1.2420 -1.2420 -0.8460 -0.8460 -0.7287 -0.7287 -0.5303 -0.5303 -0.2846 -0.2846 -0.1756 -0.1756 -0.1086 -0.1086 -0.0177 -0.0177 0.1797 0.1797 0.2292 0.2292 0.2864 0.2864 0.4344 0.4344 0.7843 0.7843 0.8616 0.8616 1.1395 1.1395 1.5571 1.5571 1.6888 1.6888 1.8583 1.8583 2.0896 2.0896 2.2201 2.2201 2.3220 2.3220 2.5949 2.5949 2.8410 2.8410 3.0368 3.0368 3.2339 3.2339 3.4270 3.4270 3.6092 3.6092 3.7648 3.7648 4.1579 4.1579 4.5359 4.5359 4.6352 4.6352 4.9447 4.9447 6.2428 6.2428 6.7666 6.7666 6.8714 6.8714 7.1070 7.1070 7.2399 7.2399 7.4394 7.4394 7.8243 7.8243 7.9149 7.9149 7.9472 7.9472 8.1271 8.1271 8.6237 8.6237 10.6982 10.6982 10.8825 10.8825 11.7554 11.7554 12.5510 12.5510 12.6693 12.6693 12.7867 12.7867 12.8793 12.8793 13.4293 13.4293 13.7945 13.7945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3881 0.3881 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0114 0.2878 ( 17198 PWs) bands (ev): -84.2058 -84.2058 -84.0065 -84.0065 -49.9191 -49.9191 -49.7165 -49.7165 -48.2863 -48.2863 -48.0794 -48.0794 -48.0032 -48.0032 -47.8310 -47.8310 -18.2925 -18.2925 -18.2197 -18.2197 -15.3072 -15.3072 -15.2624 -15.2624 -13.8512 -13.8512 -13.7406 -13.7406 -13.4191 -13.4191 -13.3130 -13.3130 -10.4171 -10.4171 -10.2998 -10.2998 -6.7592 -6.7592 -6.7273 -6.7273 -3.8552 -3.8552 -3.4090 -3.4090 -2.6869 -2.6869 -2.5792 -2.5792 -2.0037 -2.0037 -1.6848 -1.6848 -1.0272 -1.0272 -0.9911 -0.9911 -0.7268 -0.7268 -0.6155 -0.6155 -0.2408 -0.2408 -0.1969 -0.1969 -0.1061 -0.1061 -0.0174 -0.0174 0.1734 0.1734 0.2229 0.2229 0.2900 0.2900 0.3742 0.3742 0.7842 0.7842 0.8847 0.8847 1.2677 1.2677 1.5128 1.5128 1.6960 1.6960 1.9579 1.9579 1.9658 1.9658 2.0777 2.0777 2.3785 2.3785 2.7191 2.7191 2.8207 2.8207 3.0132 3.0132 3.3805 3.3805 3.4463 3.4463 3.6127 3.6127 3.7564 3.7564 3.9991 3.9991 4.4947 4.4947 4.6377 4.6377 4.9230 4.9230 6.2457 6.2457 6.7672 6.7672 6.8710 6.8710 7.1024 7.1024 7.2333 7.2333 7.4400 7.4400 7.8324 7.8324 7.8806 7.8806 8.0281 8.0281 8.1201 8.1201 8.9606 8.9606 10.3603 10.3603 10.9211 10.9211 11.6572 11.6572 11.9962 11.9962 12.4888 12.4888 12.8916 12.8916 13.1259 13.1259 13.7717 13.7717 13.8783 13.8783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2585 0.2585 0.0100 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0114-0.1969 ( 17187 PWs) bands (ev): -84.2057 -84.2057 -84.0064 -84.0064 -49.9191 -49.9191 -49.7165 -49.7165 -48.2863 -48.2863 -48.0794 -48.0794 -48.0032 -48.0032 -47.8310 -47.8310 -18.2932 -18.2932 -18.2190 -18.2190 -15.3123 -15.3123 -15.2574 -15.2574 -13.8609 -13.8609 -13.7238 -13.7238 -13.4264 -13.4264 -13.3116 -13.3116 -10.4186 -10.4186 -10.3029 -10.3029 -6.7581 -6.7581 -6.7253 -6.7253 -3.8163 -3.8163 -3.4511 -3.4511 -2.7465 -2.7465 -2.4669 -2.4669 -1.9836 -1.9836 -1.7398 -1.7398 -1.1958 -1.1958 -0.7949 -0.7949 -0.7488 -0.7488 -0.6700 -0.6700 -0.2569 -0.2569 -0.1695 -0.1695 -0.1024 -0.1024 -0.0195 -0.0195 0.1923 0.1923 0.2607 0.2607 0.2945 0.2945 0.3425 0.3425 0.8513 0.8513 1.0235 1.0235 1.0954 1.0954 1.4551 1.4551 1.7797 1.7797 1.8277 1.8277 1.9709 1.9709 2.1706 2.1706 2.3995 2.3995 2.5631 2.5631 2.7735 2.7735 3.0160 3.0160 3.3186 3.3186 3.4679 3.4679 3.6163 3.6163 3.7108 3.7108 4.3507 4.3507 4.5058 4.5058 4.6271 4.6271 4.8258 4.8258 6.2444 6.2444 6.7656 6.7656 6.8711 6.8711 7.1085 7.1085 7.2177 7.2177 7.4406 7.4406 7.8240 7.8240 7.8574 7.8574 8.0911 8.0911 8.1462 8.1462 8.7877 8.7877 10.6323 10.6323 10.7750 10.7750 11.8410 11.8410 12.0977 12.0977 12.4179 12.4179 12.9599 12.9599 13.1254 13.1254 13.3669 13.3669 13.7532 13.7532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3925 0.3925 0.0525 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2465 0.0671 ( 17204 PWs) bands (ev): -84.2059 -84.2059 -84.0066 -84.0066 -49.9189 -49.9189 -49.7167 -49.7167 -48.2858 -48.2858 -48.0795 -48.0795 -48.0036 -48.0036 -47.8311 -47.8311 -18.2922 -18.2922 -18.2044 -18.2044 -15.3673 -15.3673 -15.2428 -15.2428 -13.8800 -13.8800 -13.6998 -13.6998 -13.4102 -13.4102 -13.3266 -13.3266 -10.4025 -10.4025 -10.3188 -10.3188 -6.7468 -6.7468 -6.6735 -6.6735 -3.7481 -3.7481 -3.3834 -3.3834 -2.8358 -2.8358 -2.4559 -2.4559 -2.0758 -2.0758 -1.7233 -1.7233 -1.0991 -1.0991 -0.9035 -0.9035 -0.6517 -0.6517 -0.5563 -0.5563 -0.3227 -0.3227 -0.2881 -0.2881 -0.1107 -0.1107 0.0272 0.0272 0.1872 0.1872 0.2594 0.2594 0.3545 0.3545 0.4646 0.4646 0.7842 0.7842 0.9205 0.9205 1.0677 1.0677 1.4593 1.4593 1.6834 1.6834 1.8018 1.8018 1.9929 1.9929 2.0878 2.0878 2.5064 2.5064 2.5618 2.5618 2.6733 2.6733 2.9526 2.9526 3.2577 3.2577 3.4586 3.4586 3.6361 3.6361 3.7531 3.7531 4.1643 4.1643 4.4130 4.4130 4.6561 4.6561 4.8978 4.8978 6.4809 6.4809 6.8331 6.8331 6.9338 6.9338 7.0921 7.0921 7.1936 7.1936 7.2960 7.2960 7.7737 7.7737 7.9103 7.9103 7.9577 7.9577 8.1041 8.1041 9.0147 9.0147 10.5752 10.5752 11.0821 11.0821 11.6240 11.6240 12.4864 12.4864 12.8702 12.8702 12.9826 12.9826 13.2874 13.2874 13.4189 13.4189 13.7052 13.7052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9632 0.9632 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2465 0.3095 ( 17224 PWs) bands (ev): -84.2060 -84.2060 -84.0067 -84.0067 -49.9189 -49.9189 -49.7167 -49.7167 -48.2859 -48.2859 -48.0795 -48.0795 -48.0036 -48.0036 -47.8312 -47.8312 -18.2823 -18.2823 -18.2145 -18.2145 -15.3566 -15.3566 -15.2527 -15.2527 -13.8786 -13.8786 -13.7077 -13.7077 -13.4071 -13.4071 -13.3266 -13.3266 -10.3965 -10.3965 -10.3178 -10.3178 -6.7400 -6.7400 -6.6821 -6.6821 -3.7755 -3.7755 -3.3637 -3.3637 -2.8231 -2.8231 -2.4914 -2.4914 -1.9674 -1.9674 -1.7804 -1.7804 -1.0135 -1.0135 -0.9829 -0.9829 -0.6608 -0.6608 -0.6182 -0.6182 -0.3128 -0.3128 -0.2687 -0.2687 -0.1027 -0.1027 0.0031 0.0031 0.1490 0.1490 0.2685 0.2685 0.3766 0.3766 0.4289 0.4289 0.8483 0.8483 0.9022 0.9022 1.1968 1.1968 1.4617 1.4617 1.5867 1.5867 1.7694 1.7694 1.9095 1.9095 2.0431 2.0431 2.3969 2.3969 2.7058 2.7058 2.7510 2.7510 2.9981 2.9981 3.3649 3.3649 3.4911 3.4911 3.6200 3.6200 3.6962 3.6962 4.1661 4.1661 4.4103 4.4103 4.6112 4.6112 4.8460 4.8460 6.4933 6.4933 6.8304 6.8304 6.9342 6.9342 7.0877 7.0877 7.1825 7.1825 7.3004 7.3004 7.7888 7.7888 7.8390 7.8390 7.9580 7.9580 8.0405 8.0405 9.3595 9.3595 10.6613 10.6613 10.9654 10.9654 11.4133 11.4133 12.0798 12.0798 12.8045 12.8045 12.9061 12.9061 13.4254 13.4254 13.6820 13.6820 13.9453 13.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.8958 0.1773 0.1773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2465-0.1752 ( 17221 PWs) bands (ev): -84.2060 -84.2060 -84.0067 -84.0067 -49.9189 -49.9189 -49.7167 -49.7167 -48.2859 -48.2859 -48.0795 -48.0795 -48.0036 -48.0036 -47.8311 -47.8311 -18.2844 -18.2844 -18.2124 -18.2124 -15.3349 -15.3349 -15.2790 -15.2790 -13.8287 -13.8287 -13.7506 -13.7506 -13.4095 -13.4095 -13.3263 -13.3263 -10.3977 -10.3977 -10.3211 -10.3211 -6.7172 -6.7172 -6.7019 -6.7019 -3.6955 -3.6955 -3.4303 -3.4303 -2.7901 -2.7901 -2.5437 -2.5437 -1.9925 -1.9925 -1.7265 -1.7265 -1.1036 -1.1036 -0.8800 -0.8800 -0.6925 -0.6925 -0.6609 -0.6609 -0.3129 -0.3129 -0.2562 -0.2562 -0.0689 -0.0689 -0.0162 -0.0162 0.1577 0.1577 0.2380 0.2380 0.3678 0.3678 0.4562 0.4562 0.8075 0.8075 0.9840 0.9840 1.2158 1.2158 1.3596 1.3596 1.6793 1.6793 1.7891 1.7891 1.9847 1.9847 2.0377 2.0377 2.2766 2.2766 2.5916 2.5916 2.6703 2.6703 3.0472 3.0472 3.3574 3.3574 3.5263 3.5263 3.6426 3.6426 3.7038 3.7038 4.3217 4.3217 4.3792 4.3792 4.6327 4.6327 4.8263 4.8263 6.4793 6.4793 6.8281 6.8281 6.9324 6.9324 7.0911 7.0911 7.1815 7.1815 7.2992 7.2992 7.7815 7.7815 7.8936 7.8936 8.0047 8.0047 8.0756 8.0756 9.0412 9.0412 10.6387 10.6387 11.1201 11.1201 11.6616 11.6616 12.1717 12.1717 12.6515 12.6515 12.9376 12.9376 13.1828 13.1828 13.4171 13.4171 13.9184 13.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9365 0.9365 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4590 0.0022 ( 17211 PWs) bands (ev): -84.2059 -84.2059 -84.0067 -84.0067 -49.9186 -49.9186 -49.7168 -49.7168 -48.2854 -48.2854 -48.0795 -48.0795 -48.0041 -48.0041 -47.8313 -47.8313 -18.2814 -18.2814 -18.2001 -18.2001 -15.3965 -15.3965 -15.2562 -15.2562 -13.8371 -13.8371 -13.7354 -13.7354 -13.3757 -13.3757 -13.3607 -13.3607 -10.3686 -10.3686 -10.3584 -10.3584 -6.7174 -6.7174 -6.6211 -6.6211 -3.5228 -3.5228 -3.4398 -3.4398 -2.9396 -2.9396 -2.5403 -2.5403 -1.9688 -1.9688 -1.8384 -1.8384 -0.9751 -0.9751 -0.9481 -0.9481 -0.5797 -0.5797 -0.5068 -0.5068 -0.4252 -0.4252 -0.3349 -0.3349 -0.1069 -0.1069 0.0196 0.0196 0.1804 0.1804 0.3133 0.3133 0.4127 0.4127 0.4824 0.4824 0.7902 0.7902 0.8654 0.8654 1.1702 1.1702 1.2375 1.2375 1.6101 1.6101 1.7196 1.7196 2.0062 2.0062 2.0539 2.0539 2.2482 2.2482 2.5138 2.5138 2.7559 2.7559 2.9697 2.9697 3.3614 3.3614 3.4230 3.4230 3.6700 3.6700 3.7251 3.7251 4.2328 4.2328 4.3292 4.3292 4.7413 4.7413 4.8019 4.8019 6.7988 6.7988 6.9156 6.9156 6.9638 6.9638 7.0271 7.0271 7.0654 7.0654 7.1707 7.1707 7.8172 7.8172 7.8412 7.8412 7.9826 7.9826 8.0559 8.0559 9.3984 9.3984 10.3167 10.3167 11.2911 11.2911 11.8507 11.8507 12.4506 12.4506 12.9228 12.9228 13.1077 13.1077 13.1980 13.1980 13.4100 13.4100 13.5744 13.5744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5164 0.5164 0.1544 0.1544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4590 0.2445 ( 17235 PWs) bands (ev): -84.2060 -84.2060 -84.0068 -84.0068 -49.9186 -49.9186 -49.7169 -49.7169 -48.2854 -48.2854 -48.0795 -48.0795 -48.0041 -48.0041 -47.8313 -47.8313 -18.2740 -18.2740 -18.2077 -18.2077 -15.3795 -15.3795 -15.2722 -15.2722 -13.8614 -13.8614 -13.7150 -13.7150 -13.3778 -13.3778 -13.3584 -13.3584 -10.3643 -10.3643 -10.3556 -10.3556 -6.7095 -6.7095 -6.6310 -6.6310 -3.5727 -3.5727 -3.4023 -3.4023 -2.9607 -2.9607 -2.4744 -2.4744 -1.9667 -1.9667 -1.8280 -1.8280 -0.9907 -0.9907 -0.9406 -0.9406 -0.6334 -0.6334 -0.4975 -0.4975 -0.4195 -0.4195 -0.3365 -0.3365 -0.1045 -0.1045 0.0047 0.0047 0.1140 0.1140 0.2591 0.2591 0.3972 0.3972 0.5319 0.5319 0.8095 0.8095 0.8923 0.8923 1.0862 1.0862 1.3289 1.3289 1.5755 1.5755 1.8255 1.8255 1.8382 1.8382 2.0078 2.0078 2.4885 2.4885 2.5774 2.5774 2.7252 2.7252 2.9560 2.9560 3.3597 3.3597 3.4391 3.4391 3.7028 3.7028 3.7284 3.7284 4.1928 4.1928 4.3197 4.3197 4.6871 4.6871 4.7772 4.7772 6.8102 6.8102 6.9177 6.9177 6.9886 6.9886 7.0281 7.0281 7.0671 7.0671 7.1726 7.1726 7.8008 7.8008 7.8369 7.8369 7.9079 7.9079 7.9390 7.9390 9.6657 9.6657 10.4352 10.4352 11.3345 11.3345 11.6724 11.6724 12.1344 12.1344 12.6349 12.6349 13.0335 13.0335 13.2620 13.2620 13.4877 13.4877 13.7749 13.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7808 0.7808 0.2000 0.2000 0.0014 0.0014 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4590-0.2401 ( 17229 PWs) bands (ev): -84.2060 -84.2060 -84.0068 -84.0068 -49.9186 -49.9186 -49.7169 -49.7169 -48.2854 -48.2854 -48.0795 -48.0795 -48.0041 -48.0041 -47.8313 -47.8313 -18.2742 -18.2742 -18.2075 -18.2075 -15.3813 -15.3813 -15.2710 -15.2710 -13.8598 -13.8598 -13.7139 -13.7139 -13.3770 -13.3770 -13.3598 -13.3598 -10.3689 -10.3689 -10.3558 -10.3558 -6.6893 -6.6893 -6.6491 -6.6491 -3.5842 -3.5842 -3.3842 -3.3842 -2.9382 -2.9382 -2.4939 -2.4939 -1.9658 -1.9658 -1.8224 -1.8224 -0.9689 -0.9689 -0.9099 -0.9099 -0.6713 -0.6713 -0.5471 -0.5471 -0.4170 -0.4170 -0.3623 -0.3623 -0.0541 -0.0541 0.0163 0.0163 0.1210 0.1210 0.2718 0.2718 0.3919 0.3919 0.5441 0.5441 0.7783 0.7783 0.9226 0.9226 1.1011 1.1011 1.3194 1.3194 1.5893 1.5893 1.7283 1.7283 1.8117 1.8117 2.1034 2.1034 2.3264 2.3264 2.4715 2.4715 2.6625 2.6625 3.1423 3.1423 3.3949 3.3949 3.4439 3.4439 3.6875 3.6875 3.7368 3.7368 4.2492 4.2492 4.3544 4.3544 4.7180 4.7180 4.7760 4.7760 6.8066 6.8066 6.9148 6.9148 6.9692 6.9692 7.0260 7.0260 7.0666 7.0666 7.1693 7.1693 7.8007 7.8007 7.8436 7.8436 7.9108 7.9108 8.0361 8.0361 9.5085 9.5085 10.3783 10.3783 11.2304 11.2304 11.8791 11.8791 12.1869 12.1869 12.7969 12.7969 13.0836 13.0836 13.1269 13.1269 13.2917 13.2917 13.8374 13.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7815 0.7815 0.1331 0.1331 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2238 0.0238 ( 17221 PWs) bands (ev): -84.2060 -84.2060 -84.0067 -84.0067 -49.9189 -49.9189 -49.7167 -49.7167 -48.2859 -48.2859 -48.0795 -48.0795 -48.0037 -48.0037 -47.8312 -47.8312 -18.2929 -18.2929 -18.2041 -18.2041 -15.3627 -15.3627 -15.2466 -15.2466 -13.8733 -13.8733 -13.7056 -13.7056 -13.4057 -13.4057 -13.3310 -13.3310 -10.4091 -10.4091 -10.3208 -10.3208 -6.7347 -6.7347 -6.6668 -6.6668 -3.7705 -3.7705 -3.3500 -3.3500 -2.8233 -2.8233 -2.5279 -2.5279 -2.0349 -2.0349 -1.7582 -1.7582 -1.0454 -1.0454 -0.8495 -0.8495 -0.7129 -0.7129 -0.5123 -0.5123 -0.3840 -0.3840 -0.3087 -0.3087 -0.0984 -0.0984 -0.0055 -0.0055 0.2309 0.2309 0.2861 0.2861 0.3499 0.3499 0.4291 0.4291 0.7624 0.7624 0.9128 0.9128 1.1874 1.1874 1.3985 1.3985 1.6586 1.6586 1.8626 1.8626 1.9281 1.9281 2.0944 2.0944 2.2425 2.2425 2.5693 2.5693 2.8035 2.8035 3.0338 3.0338 3.2862 3.2862 3.4712 3.4712 3.6162 3.6162 3.7827 3.7827 4.2264 4.2264 4.4669 4.4669 4.5744 4.5744 4.9140 4.9140 6.4669 6.4669 6.8305 6.8305 6.9273 6.9273 7.0892 7.0892 7.1898 7.1898 7.3165 7.3165 7.7767 7.7767 7.8879 7.8879 8.0318 8.0318 8.0797 8.0797 8.8859 8.8859 10.6413 10.6413 11.1406 11.1406 11.8632 11.8632 12.2085 12.2085 12.6519 12.6519 12.8674 12.8674 13.1181 13.1181 13.3429 13.3429 13.7916 13.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9544 0.9544 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2238 0.2662 ( 17216 PWs) bands (ev): -84.2059 -84.2059 -84.0067 -84.0067 -49.9189 -49.9189 -49.7167 -49.7167 -48.2859 -48.2859 -48.0795 -48.0795 -48.0036 -48.0036 -47.8312 -47.8312 -18.2842 -18.2842 -18.2129 -18.2129 -15.3318 -15.3318 -15.2801 -15.2801 -13.8266 -13.8266 -13.7553 -13.7553 -13.4033 -13.4033 -13.3312 -13.3312 -10.4048 -10.4048 -10.3176 -10.3176 -6.7343 -6.7343 -6.6708 -6.6708 -3.7275 -3.7275 -3.3813 -3.3813 -2.8653 -2.8653 -2.5089 -2.5089 -2.0030 -2.0030 -1.7452 -1.7452 -0.9879 -0.9879 -0.9173 -0.9173 -0.7014 -0.7014 -0.5549 -0.5549 -0.3925 -0.3925 -0.2818 -0.2818 -0.1531 -0.1531 0.0161 0.0161 0.1650 0.1650 0.2556 0.2556 0.3418 0.3418 0.4024 0.4024 0.8029 0.8029 0.9647 0.9647 1.1694 1.1694 1.4000 1.4000 1.6057 1.6057 1.8887 1.8887 1.9332 1.9332 2.1245 2.1245 2.3773 2.3773 2.6917 2.6917 2.8050 2.8050 2.9070 2.9070 3.3851 3.3851 3.4567 3.4567 3.6419 3.6419 3.7861 3.7861 4.0450 4.0450 4.4449 4.4449 4.5581 4.5581 4.9088 4.9088 6.4813 6.4813 6.8309 6.8309 6.9265 6.9265 7.0877 7.0877 7.1962 7.1962 7.3192 7.3192 7.8199 7.8199 7.8500 7.8500 7.9783 7.9783 8.0639 8.0639 9.1843 9.1843 10.5435 10.5435 11.1610 11.1610 11.6459 11.6459 11.8288 11.8288 12.5847 12.5847 12.9293 12.9293 13.2009 13.2009 13.4991 13.4991 13.8225 13.8226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4667 0.4667 0.0874 0.0874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2238-0.2185 ( 17224 PWs) bands (ev): -84.2060 -84.2060 -84.0067 -84.0067 -49.9189 -49.9189 -49.7167 -49.7167 -48.2859 -48.2859 -48.0795 -48.0795 -48.0037 -48.0037 -47.8312 -47.8312 -18.2832 -18.2832 -18.2141 -18.2141 -15.3587 -15.3587 -15.2493 -15.2493 -13.8825 -13.8825 -13.6965 -13.6965 -13.4099 -13.4099 -13.3292 -13.3292 -10.4075 -10.4075 -10.3199 -10.3199 -6.7285 -6.7285 -6.6741 -6.6741 -3.7511 -3.7511 -3.3759 -3.3759 -2.8764 -2.8764 -2.4079 -2.4079 -1.9401 -1.9401 -1.8801 -1.8801 -1.0331 -1.0331 -0.8068 -0.8068 -0.7043 -0.7043 -0.6207 -0.6207 -0.4451 -0.4451 -0.2883 -0.2883 -0.0467 -0.0467 0.0031 0.0031 0.1718 0.1718 0.2588 0.2588 0.3647 0.3647 0.4262 0.4262 0.8321 0.8321 0.9955 0.9955 1.1732 1.1732 1.3291 1.3291 1.6102 1.6102 1.7401 1.7401 1.8369 1.8369 2.2370 2.2370 2.3526 2.3526 2.5529 2.5529 2.7350 2.7350 3.0833 3.0833 3.3053 3.3053 3.4788 3.4788 3.6443 3.6443 3.7495 3.7495 4.2918 4.2918 4.4516 4.4516 4.6114 4.6114 4.8319 4.8319 6.4775 6.4775 6.8321 6.8321 6.9278 6.9278 7.0870 7.0870 7.1832 7.1832 7.3133 7.3133 7.7781 7.7781 7.8394 7.8394 8.0228 8.0228 8.1076 8.1076 9.1484 9.1484 10.6031 10.6031 11.0625 11.0625 11.6374 11.6374 11.9774 11.9774 12.5902 12.5902 12.8879 12.8879 13.3087 13.3087 13.6795 13.6796 13.7512 13.7512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9498 0.9498 0.1731 0.1731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0227-0.0910 ( 17234 PWs) bands (ev): -84.2061 -84.2061 -84.0068 -84.0068 -49.9192 -49.9192 -49.7166 -49.7166 -48.2863 -48.2863 -48.0795 -48.0795 -48.0033 -48.0033 -47.8310 -47.8310 -18.2969 -18.2969 -18.2094 -18.2094 -15.3051 -15.3051 -15.2221 -15.2221 -13.8444 -13.8444 -13.6721 -13.6721 -13.5499 -13.5499 -13.3610 -13.3610 -10.4060 -10.4060 -10.3048 -10.3048 -6.7417 -6.7417 -6.7222 -6.7222 -3.8234 -3.8234 -3.4393 -3.4393 -2.6844 -2.6844 -2.3874 -2.3874 -1.6749 -1.6749 -1.6045 -1.6045 -1.2832 -1.2832 -0.9584 -0.9584 -0.6598 -0.6598 -0.5824 -0.5824 -0.3594 -0.3594 -0.3120 -0.3120 -0.0926 -0.0926 0.0068 0.0068 0.1746 0.1746 0.2113 0.2113 0.2951 0.2951 0.3324 0.3324 0.8113 0.8113 0.8460 0.8460 1.3148 1.3148 1.4645 1.4645 1.7404 1.7404 1.8159 1.8159 2.1332 2.1332 2.1638 2.1638 2.2229 2.2229 2.4299 2.4299 2.8285 2.8285 3.1301 3.1301 3.1719 3.1719 3.4168 3.4168 3.5633 3.5633 3.6271 3.6271 3.9249 3.9249 4.5580 4.5580 4.6545 4.6545 4.8957 4.8957 6.2791 6.2791 6.7645 6.7645 6.8825 6.8825 7.1379 7.1379 7.2372 7.2372 7.4454 7.4454 7.6671 7.6671 7.7853 7.7853 8.0266 8.0266 8.1849 8.1849 9.4810 9.4810 9.9389 9.9389 11.0679 11.0679 11.4228 11.4228 12.6679 12.6679 12.8112 12.8112 13.0416 13.0416 13.0829 13.0829 13.5430 13.5430 13.8564 13.8564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9178 0.9178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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4.2708 4.2708 4.5288 4.5288 4.6270 4.6270 4.8368 4.8368 6.2794 6.2794 6.7628 6.7628 6.8832 6.8832 7.1186 7.1186 7.2235 7.2235 7.4488 7.4488 7.6661 7.6661 7.7736 7.7736 8.1041 8.1041 8.2066 8.2066 9.6902 9.6902 9.7622 9.7622 10.9579 10.9579 11.7721 11.7721 12.3215 12.3215 12.6080 12.6080 12.8132 12.8132 13.1964 13.1964 13.4279 13.4279 13.8204 13.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-0.6625 -0.6625 -0.5600 -0.5600 -0.3918 -0.3918 -0.3249 -0.3249 -0.1895 -0.1895 0.0111 0.0111 0.1869 0.1869 0.2576 0.2576 0.3179 0.3179 0.3822 0.3822 0.7768 0.7768 0.8813 0.8813 1.1791 1.1791 1.4660 1.4660 1.6550 1.6550 1.7947 1.7947 1.9701 1.9701 2.1942 2.1942 2.3613 2.3613 2.5016 2.5016 2.6440 2.6440 2.9375 2.9375 3.2176 3.2176 3.4964 3.4964 3.5356 3.5356 3.5970 3.5970 4.0637 4.0637 4.4512 4.4512 4.6164 4.6164 4.8474 4.8474 6.5229 6.5229 6.8301 6.8301 6.9559 6.9559 7.1164 7.1164 7.2112 7.2112 7.3273 7.3273 7.6351 7.6351 7.7604 7.7604 8.0622 8.0622 8.1451 8.1451 9.8530 9.8530 10.0073 10.0073 11.0864 11.0864 11.4088 11.4088 12.4408 12.4408 12.8713 12.8713 13.1833 13.1833 13.3140 13.3140 13.5224 13.5224 13.7393 13.7393 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 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11.6244 12.1166 12.1166 12.6984 12.6984 12.9891 12.9891 13.2633 13.2633 13.7428 13.7428 13.9771 13.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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2.1502 2.1502 2.3795 2.3795 2.4512 2.4512 2.6882 2.6882 2.9574 2.9574 3.0828 3.0828 3.4692 3.4692 3.5802 3.5802 3.6790 3.6790 4.2302 4.2302 4.4228 4.4228 4.5931 4.5931 4.8310 4.8310 6.5221 6.5221 6.8292 6.8292 6.9532 6.9532 7.1116 7.1116 7.2040 7.2040 7.3242 7.3242 7.6366 7.6366 7.7516 7.7516 8.1215 8.1215 8.1536 8.1536 9.8869 9.8869 9.9106 9.9106 11.0291 11.0291 11.6867 11.6867 12.2705 12.2705 12.6452 12.6452 12.8414 12.8414 13.3601 13.3601 13.4739 13.4739 13.8386 13.8386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-3.5123 -3.5123 -3.3981 -3.3981 -2.9394 -2.9394 -2.4344 -2.4344 -1.7660 -1.7660 -1.5134 -1.5134 -1.1098 -1.1098 -1.0948 -1.0948 -0.6296 -0.6296 -0.4730 -0.4730 -0.3905 -0.3905 -0.3365 -0.3365 -0.2296 -0.2296 -0.0187 -0.0187 0.1639 0.1639 0.2496 0.2496 0.3931 0.3931 0.4239 0.4239 0.7666 0.7666 0.8247 0.8247 1.1867 1.1867 1.2309 1.2309 1.5873 1.5873 1.6948 1.6948 2.1141 2.1141 2.2708 2.2708 2.2844 2.2844 2.5125 2.5125 2.5797 2.5797 2.8801 2.8801 3.1866 3.1866 3.4832 3.4832 3.5566 3.5566 3.5961 3.5961 4.1558 4.1558 4.2965 4.2965 4.6998 4.6998 4.7565 4.7565 6.8306 6.8306 6.9361 6.9361 7.0024 7.0024 7.0786 7.0786 7.0799 7.0799 7.2049 7.2049 7.6528 7.6528 7.6885 7.6885 8.1061 8.1061 8.1188 8.1188 10.0138 10.0138 10.5402 10.5402 10.7690 10.7690 11.3299 11.3299 12.5070 12.5070 12.9512 12.9512 13.2822 13.2822 13.4273 13.4273 13.6106 13.6106 13.9848 13.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4931 0.1081 ( 17212 PWs) bands (ev): -84.2059 -84.2059 -84.0067 -84.0067 -49.9186 -49.9186 -49.7168 -49.7168 -48.2854 -48.2854 -48.0795 -48.0795 -48.0041 -48.0041 -47.8313 -47.8313 -18.2692 -18.2692 -18.2075 -18.2075 -15.3621 -15.3621 -15.2502 -15.2502 -13.8176 -13.8176 -13.6769 -13.6769 -13.4687 -13.4687 -13.4471 -13.4471 -10.3655 -10.3655 -10.3610 -10.3610 -6.6896 -6.6896 -6.6099 -6.6099 -3.5452 -3.5452 -3.3649 -3.3649 -2.9254 -2.9254 -2.4051 -2.4051 -1.7558 -1.7558 -1.5064 -1.5064 -1.1219 -1.1219 -1.0911 -1.0911 -0.6876 -0.6876 -0.5200 -0.5200 -0.3924 -0.3924 -0.3371 -0.3371 -0.1416 -0.1416 -0.0133 -0.0133 0.0737 0.0737 0.2286 0.2286 0.3746 0.3746 0.4644 0.4644 0.7801 0.7801 0.8533 0.8533 1.0983 1.0983 1.3466 1.3466 1.5980 1.5980 1.6551 1.6551 1.9779 1.9779 2.1542 2.1542 2.4158 2.4158 2.5184 2.5184 2.6289 2.6289 2.8234 2.8234 3.2071 3.2071 3.3701 3.3701 3.6309 3.6309 3.7525 3.7525 4.2256 4.2256 4.3119 4.3119 4.6612 4.6612 4.7460 4.7460 6.8397 6.8397 6.9356 6.9356 6.9952 6.9952 7.0790 7.0790 7.0819 7.0819 7.2020 7.2020 7.6661 7.6661 7.6996 7.6996 8.0838 8.0838 8.1116 8.1116 10.0535 10.0535 10.4153 10.4153 10.7076 10.7076 11.5057 11.5057 12.5988 12.5988 12.7437 12.7437 13.1158 13.1158 13.1979 13.1979 13.5883 13.5883 13.9010 13.9010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8181 ev ! total energy = -1213.35193591 Ry Harris-Foulkes estimate = -1213.35193591 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -912.29599771 Ry hartree contribution = 536.96051801 Ry xc contribution = -238.24847106 Ry ewald contribution = -599.76715888 Ry smearing contrib. (-TS) = -0.00082627 Ry convergence has been achieved in 24 iterations Writing output data file ZnCoPHO5.save init_run : 7.91s CPU 8.07s WALL ( 1 calls) electrons : 500.14s CPU 505.14s WALL ( 1 calls) Called by init_run: wfcinit : 7.28s CPU 7.37s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 427.48s CPU 431.53s WALL ( 24 calls) sum_band : 69.40s CPU 70.21s WALL ( 24 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 25 calls) v_h : 0.02s CPU 0.02s WALL ( 25 calls) v_xc : 0.15s CPU 0.16s WALL ( 25 calls) newd : 2.87s CPU 2.90s WALL ( 25 calls) mix_rho : 0.18s CPU 0.19s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.99s CPU 1.12s WALL ( 1274 calls) cegterg : 414.57s CPU 418.27s WALL ( 624 calls) Called by sum_band: sum_band:bec : 4.22s CPU 4.22s WALL ( 624 calls) addusdens : 1.74s CPU 1.74s WALL ( 24 calls) Called by *egterg: h_psi : 287.87s CPU 291.54s WALL ( 2020 calls) s_psi : 21.22s CPU 21.23s WALL ( 2020 calls) g_psi : 0.35s CPU 0.40s WALL ( 1370 calls) cdiaghg : 63.12s CPU 63.36s WALL ( 1994 calls) cegterg:over : 16.71s CPU 16.56s WALL ( 1370 calls) cegterg:upda : 12.13s CPU 12.04s WALL ( 1370 calls) cegterg:last : 6.14s CPU 6.05s WALL ( 624 calls) cdiaghg:chol : 2.88s CPU 3.11s WALL ( 1994 calls) cdiaghg:inve : 2.44s CPU 2.39s WALL ( 1994 calls) cdiaghg:para : 4.79s CPU 4.71s WALL ( 3988 calls) Called by h_psi: h_psi:vloc : 244.18s CPU 247.68s WALL ( 2020 calls) h_psi:vnl : 43.00s CPU 43.17s WALL ( 2020 calls) add_vuspsi : 21.96s CPU 21.98s WALL ( 2020 calls) General routines calbec : 29.99s CPU 30.17s WALL ( 2644 calls) fft : 0.46s CPU 0.44s WALL ( 759 calls) ffts : 0.11s CPU 0.11s WALL ( 196 calls) fftw : 284.65s CPU 288.69s WALL ( 1094952 calls) interpolate : 0.26s CPU 0.23s WALL ( 196 calls) Parallel routines fft_scatter : 155.78s CPU 157.80s WALL ( 1095907 calls) PWSCF : 8m42.15s CPU 8m50.70s WALL This run was terminated on: 12:16:58 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=