Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:59:43 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 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 122 122 34 3750 3750 556 Max 123 123 35 3754 3754 558 Sum 4413 4413 1241 135083 135083 20047 bravais-lattice index = 14 lattice parameter (alat) = 11.8792 a.u. unit-cell volume = 956.5932 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 11.879189 celldm(2)= 1.000000 celldm(3)= 0.600681 celldm(4)= 0.050377 celldm(5)= 0.050377 celldm(6)= -0.301491 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.301491 0.953469 0.000000 ) a(3) = ( 0.030260 0.041306 0.598495 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.316205 -0.072384 ) b(2) = ( 0.000000 1.048802 -0.072384 ) b(3) = ( 0.000000 0.000000 1.670858 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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. # 2 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. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 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= 52 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 0.2784764), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5569527), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8354291), wk = 0.0104167 k( 5) = ( 0.0000000 0.2622005 -0.0180960), wk = 0.0208333 k( 6) = ( 0.0000000 0.2622005 0.2603804), wk = 0.0208333 k( 7) = ( 0.0000000 0.2622005 0.5388568), wk = 0.0208333 k( 8) = ( 0.0000000 0.2622005 -0.8535251), wk = 0.0208333 k( 9) = ( 0.0000000 0.2622005 -0.5750487), wk = 0.0208333 k( 10) = ( 0.0000000 0.2622005 -0.2965723), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5244010 0.0361919), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5244010 0.3146683), wk = 0.0208333 k( 13) = ( 0.0000000 -0.5244010 0.5931447), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5244010 -0.7992372), wk = 0.0104167 k( 15) = ( 0.2500000 0.0790512 -0.0180960), wk = 0.0208333 k( 16) = ( 0.2500000 0.0790512 0.2603804), wk = 0.0208333 k( 17) = ( 0.2500000 0.0790512 0.5388568), wk = 0.0208333 k( 18) = ( 0.2500000 0.0790512 -0.8535251), wk = 0.0208333 k( 19) = ( 0.2500000 0.0790512 -0.5750487), wk = 0.0208333 k( 20) = ( 0.2500000 0.0790512 -0.2965723), wk = 0.0208333 k( 21) = ( 0.2500000 0.3412517 -0.0361919), wk = 0.0208333 k( 22) = ( 0.2500000 0.3412517 0.2422844), wk = 0.0208333 k( 23) = ( 0.2500000 0.3412517 0.5207608), wk = 0.0208333 k( 24) = ( 0.2500000 0.3412517 -0.8716210), wk = 0.0208333 k( 25) = ( 0.2500000 0.3412517 -0.5931447), wk = 0.0208333 k( 26) = ( 0.2500000 0.3412517 -0.3146683), wk = 0.0208333 k( 27) = ( 0.2500000 -0.4453498 0.0180960), wk = 0.0208333 k( 28) = ( 0.2500000 -0.4453498 0.2965723), wk = 0.0208333 k( 29) = ( 0.2500000 -0.4453498 0.5750487), wk = 0.0208333 k( 30) = ( 0.2500000 -0.4453498 -0.8173331), wk = 0.0208333 k( 31) = ( 0.2500000 -0.4453498 -0.5388568), wk = 0.0208333 k( 32) = ( 0.2500000 -0.4453498 -0.2603804), wk = 0.0208333 k( 33) = ( 0.2500000 -0.1831493 0.0000000), wk = 0.0208333 k( 34) = ( 0.2500000 -0.1831493 0.2784764), wk = 0.0208333 k( 35) = ( 0.2500000 -0.1831493 0.5569527), wk = 0.0208333 k( 36) = ( 0.2500000 -0.1831493 -0.8354291), wk = 0.0208333 k( 37) = ( 0.2500000 -0.1831493 -0.5569527), wk = 0.0208333 k( 38) = ( 0.2500000 -0.1831493 -0.2784764), wk = 0.0208333 k( 39) = ( -0.5000000 -0.1581024 0.0361919), wk = 0.0104167 k( 40) = ( -0.5000000 -0.1581024 0.3146683), wk = 0.0208333 k( 41) = ( -0.5000000 -0.1581024 0.5931447), wk = 0.0208333 k( 42) = ( -0.5000000 -0.1581024 -0.7992372), wk = 0.0104167 k( 43) = ( -0.5000000 0.1040981 0.0180960), wk = 0.0208333 k( 44) = ( -0.5000000 0.1040981 0.2965723), wk = 0.0208333 k( 45) = ( -0.5000000 0.1040981 0.5750487), wk = 0.0208333 k( 46) = ( -0.5000000 0.1040981 -0.8173331), wk = 0.0208333 k( 47) = ( -0.5000000 0.1040981 -0.5388568), wk = 0.0208333 k( 48) = ( -0.5000000 0.1040981 -0.2603804), wk = 0.0208333 k( 49) = ( -0.5000000 -0.6825034 0.0723838), wk = 0.0104167 k( 50) = ( -0.5000000 -0.6825034 0.3508602), wk = 0.0208333 k( 51) = ( -0.5000000 -0.6825034 0.6293366), wk = 0.0208333 k( 52) = ( -0.5000000 -0.6825034 -0.7630453), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0208333 k( 10) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0208333 k( 13) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 15) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0208333 k( 17) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0208333 k( 18) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0208333 k( 20) = ( 0.2500000 0.0000000 -0.1666667), wk = 0.0208333 k( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 23) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 25) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0208333 k( 26) = ( 0.2500000 0.2500000 -0.1666667), wk = 0.0208333 k( 27) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 29) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 30) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0208333 k( 31) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0208333 k( 32) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0208333 k( 33) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0208333 k( 34) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0208333 k( 35) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 36) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0208333 k( 38) = ( 0.2500000 -0.2500000 -0.1666667), wk = 0.0208333 k( 39) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0104167 k( 40) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0208333 k( 41) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 42) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 43) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 44) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0208333 k( 45) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 46) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 47) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0208333 k( 48) = ( -0.5000000 0.2500000 -0.1666667), wk = 0.0208333 k( 49) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 50) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 51) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 52) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 135083 G-vectors FFT dimensions: ( 80, 80, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 968, 58) NL pseudopotentials 1.46 Mb ( 484, 198) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3751) G-vector shells 0.03 Mb ( 3695) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.43 Mb ( 968, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.35 Mb ( 198, 2, 58) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.98934, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 88.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 28.2 secs total energy = -338.93309510 Ry Harris-Foulkes estimate = -340.29966823 Ry estimated scf accuracy < 1.63555195 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 4.0 total cpu time spent up to now is 51.6 secs total energy = -336.69638912 Ry Harris-Foulkes estimate = -344.20767656 Ry estimated scf accuracy < 33.78806575 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 3.7 total cpu time spent up to now is 72.6 secs total energy = -340.04471024 Ry Harris-Foulkes estimate = -340.07548719 Ry estimated scf accuracy < 0.20814705 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 4.2 total cpu time spent up to now is 89.6 secs total energy = -340.04122305 Ry Harris-Foulkes estimate = -340.05960893 Ry estimated scf accuracy < 0.12359354 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 1.9 total cpu time spent up to now is 104.8 secs total energy = -340.04078590 Ry Harris-Foulkes estimate = -340.04873719 Ry estimated scf accuracy < 0.04112054 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-05, avg # of iterations = 3.3 total cpu time spent up to now is 121.2 secs total energy = -340.04196185 Ry Harris-Foulkes estimate = -340.04504597 Ry estimated scf accuracy < 0.01298217 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 5.1 total cpu time spent up to now is 139.3 secs total energy = -340.04365925 Ry Harris-Foulkes estimate = -340.04424544 Ry estimated scf accuracy < 0.00496554 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 1.9 total cpu time spent up to now is 154.6 secs total energy = -340.04383421 Ry Harris-Foulkes estimate = -340.04400853 Ry estimated scf accuracy < 0.00115955 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 4.2 total cpu time spent up to now is 171.4 secs total energy = -340.04393192 Ry Harris-Foulkes estimate = -340.04394666 Ry estimated scf accuracy < 0.00013197 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 1.5 total cpu time spent up to now is 186.5 secs total energy = -340.04393361 Ry Harris-Foulkes estimate = -340.04393821 Ry estimated scf accuracy < 0.00003889 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-08, avg # of iterations = 1.2 total cpu time spent up to now is 201.2 secs total energy = -340.04393616 Ry Harris-Foulkes estimate = -340.04393622 Ry estimated scf accuracy < 0.00000029 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 3.4 total cpu time spent up to now is 221.8 secs total energy = -340.04393629 Ry Harris-Foulkes estimate = -340.04393631 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 1.0 total cpu time spent up to now is 236.4 secs total energy = -340.04393630 Ry Harris-Foulkes estimate = -340.04393631 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 1.3 total cpu time spent up to now is 251.2 secs total energy = -340.04393630 Ry Harris-Foulkes estimate = -340.04393630 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 3.0 total cpu time spent up to now is 268.4 secs total energy = -340.04393630 Ry Harris-Foulkes estimate = -340.04393630 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 2.3 total cpu time spent up to now is 284.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16885 PWs) bands (ev): -65.9136 -65.9136 -41.6840 -41.6840 -41.6834 -41.6834 -37.9784 -37.9784 -37.0382 -37.0382 -36.9755 -36.9755 -11.5781 -11.5781 -10.9786 -10.9786 -10.9273 -10.9273 -10.7761 -10.7761 -1.0619 -1.0619 -0.9546 -0.9546 -0.6823 -0.6823 0.4938 0.4938 0.6410 0.6410 0.8173 0.8173 1.0491 1.0491 1.2153 1.2153 1.6970 1.6970 1.6980 1.6980 1.8115 1.8115 1.9258 1.9258 4.7564 4.7564 5.2594 5.2594 5.3137 5.3137 5.8389 5.8389 6.8174 6.8174 8.1026 8.1026 8.7396 8.7396 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 0.7548 0.7548 0.0540 0.0540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2785 ( 16879 PWs) bands (ev): -65.9135 -65.9135 -41.6839 -41.6839 -41.6832 -41.6832 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.4945 -11.4945 -10.9384 -10.9384 -10.9088 -10.9088 -10.7852 -10.7852 -0.9058 -0.9058 -0.8360 -0.8360 -0.5520 -0.5520 0.2290 0.2290 0.5609 0.5609 0.6668 0.6668 0.7871 0.7871 1.0012 1.0012 1.2822 1.2822 1.5095 1.5095 1.6428 1.6428 1.8529 1.8529 4.9806 4.9806 5.2456 5.2456 5.2901 5.2901 5.8059 5.8059 6.7452 6.7452 8.6646 8.6646 9.5442 9.5442 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 0.8950 0.8950 0.2437 0.2437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5570 ( 16884 PWs) bands (ev): -65.9134 -65.9134 -41.6836 -41.6836 -41.6830 -41.6830 -37.9799 -37.9799 -37.0407 -37.0407 -36.9761 -36.9761 -11.2864 -11.2864 -10.8827 -10.8827 -10.8554 -10.8554 -10.8303 -10.8303 -0.5598 -0.5598 -0.5446 -0.5446 -0.2975 -0.2975 -0.2304 -0.2304 0.2390 0.2390 0.2747 0.2747 0.3443 0.3443 0.6168 0.6168 1.0219 1.0219 1.0938 1.0938 1.2282 1.2282 1.6670 1.6670 5.1862 5.1862 5.2468 5.2468 5.3040 5.3040 5.9472 5.9472 6.5680 6.5680 9.6770 9.6770 10.6224 10.6224 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 0.9985 0.9985 0.8864 0.8864 0.1040 0.1040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8354 ( 16864 PWs) bands (ev): -65.9133 -65.9133 -41.6835 -41.6835 -41.6829 -41.6829 -37.9804 -37.9804 -37.0415 -37.0415 -36.9762 -36.9762 -11.1104 -11.1104 -10.9560 -10.9560 -10.8368 -10.8368 -10.8125 -10.8125 -0.5205 -0.5205 -0.5102 -0.5102 -0.2494 -0.2494 -0.1839 -0.1839 0.1144 0.1144 0.1351 0.1351 0.3707 0.3707 0.5173 0.5173 0.6600 0.6600 0.8707 0.8707 1.0394 1.0394 1.5604 1.5604 5.1583 5.1583 5.2973 5.2973 5.3525 5.3525 6.0529 6.0529 6.5087 6.5087 10.0238 10.0238 11.0616 11.0616 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 0.9998 0.9998 0.1600 0.1600 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2622-0.0181 ( 16899 PWs) bands (ev): -65.9136 -65.9136 -41.6839 -41.6839 -41.6834 -41.6834 -37.9784 -37.9784 -37.0382 -37.0382 -36.9755 -36.9755 -11.5166 -11.5166 -11.0378 -11.0378 -10.9240 -10.9240 -10.7987 -10.7987 -0.9435 -0.9435 -0.7037 -0.7037 -0.5368 -0.5368 0.4472 0.4472 0.5900 0.5900 0.7821 0.7821 1.0011 1.0011 1.1703 1.1703 1.3526 1.3526 1.5709 1.5709 1.7254 1.7254 1.8230 1.8230 4.7883 4.7883 5.2746 5.2746 5.3208 5.3208 5.8380 5.8380 6.7503 6.7503 8.5993 8.5993 9.0059 9.0059 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 0.5022 0.5022 0.0328 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2622 0.2604 ( 16897 PWs) bands (ev): -65.9136 -65.9136 -41.6838 -41.6838 -41.6833 -41.6833 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.4471 -11.4471 -10.9888 -10.9888 -10.9069 -10.9069 -10.7948 -10.7948 -0.8356 -0.8356 -0.6687 -0.6687 -0.4728 -0.4728 0.2031 0.2031 0.4275 0.4275 0.6087 0.6087 0.8042 0.8042 1.0101 1.0101 1.1593 1.1593 1.5223 1.5223 1.6206 1.6206 1.7081 1.7081 4.9990 4.9990 5.2264 5.2264 5.2888 5.2888 5.7798 5.7798 6.7598 6.7598 9.0347 9.0347 9.7737 9.7738 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 0.9722 0.9722 0.2629 0.2629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2622 0.5389 ( 16902 PWs) bands (ev): -65.9134 -65.9134 -41.6835 -41.6835 -41.6831 -41.6831 -37.9799 -37.9799 -37.0407 -37.0407 -36.9761 -36.9761 -11.2585 -11.2585 -10.8973 -10.8973 -10.8785 -10.8785 -10.8230 -10.8230 -0.7049 -0.7049 -0.5095 -0.5095 -0.3667 -0.3667 -0.1942 -0.1942 0.1243 0.1243 0.2373 0.2373 0.5240 0.5240 0.6505 0.6505 1.0651 1.0651 1.2660 1.2660 1.3653 1.3653 1.5044 1.5044 5.1752 5.1752 5.2178 5.2178 5.2763 5.2763 5.8883 5.8883 6.6858 6.6858 9.8875 9.8875 10.5517 10.5518 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 0.9993 0.9993 0.9850 0.9850 0.4720 0.4720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2622-0.8535 ( 16864 PWs) bands (ev): -65.9133 -65.9133 -41.6834 -41.6834 -41.6830 -41.6830 -37.9804 -37.9804 -37.0415 -37.0415 -36.9763 -36.9763 -11.0844 -11.0844 -10.9371 -10.9371 -10.8694 -10.8694 -10.8256 -10.8256 -0.7018 -0.7018 -0.6146 -0.6146 -0.3717 -0.3717 -0.2782 -0.2782 0.0593 0.0593 0.4323 0.4323 0.4650 0.4650 0.6035 0.6035 0.8274 0.8274 1.0534 1.0534 1.1019 1.1019 1.3950 1.3950 5.1379 5.1379 5.2468 5.2468 5.3456 5.3456 6.0372 6.0372 6.5784 6.5784 10.1827 10.1827 10.5793 10.5793 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 0.8864 0.8864 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2622-0.5750 ( 16876 PWs) bands (ev): -65.9134 -65.9134 -41.6835 -41.6835 -41.6831 -41.6831 -37.9799 -37.9799 -37.0406 -37.0406 -36.9761 -36.9761 -11.2248 -11.2248 -10.9367 -10.9367 -10.8726 -10.8726 -10.8287 -10.8287 -0.5915 -0.5915 -0.4190 -0.4190 -0.2905 -0.2905 -0.2574 -0.2574 0.0374 0.0374 0.3754 0.3754 0.5290 0.5290 0.7451 0.7451 0.8321 0.8321 1.0651 1.0651 1.3124 1.3124 1.5196 1.5196 5.1608 5.1608 5.2610 5.2610 5.3018 5.3018 5.9318 5.9318 6.5523 6.5523 9.9626 9.9626 10.3525 10.3525 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 0.9998 0.9998 0.7324 0.7324 0.1202 0.1202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2622-0.2966 ( 16887 PWs) bands (ev): -65.9135 -65.9135 -41.6838 -41.6838 -41.6833 -41.6833 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.4270 -11.4270 -11.0084 -11.0084 -10.8990 -10.8990 -10.8084 -10.8084 -0.8001 -0.8001 -0.5557 -0.5557 -0.4248 -0.4248 0.3106 0.3106 0.3796 0.3796 0.6330 0.6330 0.6779 0.6779 0.9363 0.9363 1.1368 1.1368 1.3907 1.3907 1.5884 1.5884 1.7042 1.7042 5.0261 5.0261 5.2445 5.2445 5.3052 5.3052 5.7836 5.7836 6.6662 6.6662 9.2007 9.2007 9.7032 9.7033 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 0.9024 0.9024 0.0963 0.0963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5244 0.0362 ( 16914 PWs) bands (ev): -65.9136 -65.9136 -41.6837 -41.6837 -41.6837 -41.6837 -37.9784 -37.9784 -37.0382 -37.0382 -36.9755 -36.9755 -11.4262 -11.4262 -11.1403 -11.1403 -10.8916 -10.8916 -10.8359 -10.8359 -0.8414 -0.8414 -0.3520 -0.3520 -0.1888 -0.1888 0.3493 0.3493 0.4170 0.4170 0.6926 0.6926 0.7320 0.7320 1.0468 1.0468 1.1835 1.1835 1.4661 1.4661 1.6725 1.6725 1.7606 1.7606 4.8151 4.8151 5.2817 5.2817 5.3274 5.3274 5.8373 5.8373 6.7003 6.7003 9.1946 9.1946 9.2442 9.2442 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 0.3755 0.3755 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5244 0.3147 ( 16905 PWs) bands (ev): -65.9136 -65.9136 -41.6836 -41.6836 -41.6836 -41.6836 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.3532 -11.3532 -11.0933 -11.0933 -10.8814 -10.8814 -10.8255 -10.8255 -0.7262 -0.7262 -0.3086 -0.3086 -0.1877 -0.1877 0.1236 0.1236 0.2129 0.2129 0.4321 0.4321 0.6828 0.6828 0.9787 0.9787 1.2386 1.2386 1.3066 1.3066 1.4298 1.4298 1.6464 1.6464 5.0425 5.0425 5.2436 5.2436 5.2879 5.2879 5.7635 5.7635 6.6802 6.6802 9.7704 9.7704 9.9157 9.9157 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 0.9080 0.9080 0.2761 0.2761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5244 0.5931 ( 16888 PWs) bands (ev): -65.9134 -65.9134 -41.6833 -41.6833 -41.6833 -41.6833 -37.9799 -37.9799 -37.0407 -37.0407 -36.9761 -36.9761 -11.1789 -11.1789 -10.9841 -10.9841 -10.8796 -10.8796 -10.8227 -10.8227 -0.6406 -0.6406 -0.5577 -0.5577 -0.2737 -0.2737 -0.2189 -0.2189 -0.0343 -0.0343 0.2864 0.2864 0.6348 0.6348 0.9155 0.9155 0.9977 0.9977 1.1913 1.1913 1.2373 1.2373 1.4261 1.4261 5.1594 5.1594 5.2089 5.2089 5.2908 5.2908 5.8727 5.8727 6.6700 6.6700 10.3814 10.3814 10.5467 10.5468 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 0.9998 0.9998 0.9921 0.9921 0.2355 0.2355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5244-0.7992 ( 16866 PWs) bands (ev): -65.9133 -65.9133 -41.6832 -41.6832 -41.6832 -41.6832 -37.9804 -37.9804 -37.0415 -37.0415 -36.9762 -36.9762 -11.0487 -11.0487 -10.9169 -10.9169 -10.9002 -10.9002 -10.8517 -10.8517 -0.8401 -0.8401 -0.7013 -0.7013 -0.4645 -0.4645 -0.3681 -0.3681 0.1903 0.1903 0.5021 0.5021 0.5283 0.5283 0.7999 0.7999 0.8375 0.8375 1.1388 1.1388 1.2512 1.2512 1.2777 1.2777 5.1132 5.1132 5.1868 5.1868 5.3426 5.3426 6.0070 6.0070 6.6804 6.6804 10.1624 10.1624 10.2645 10.2645 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 0.9984 0.9984 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0791-0.0181 ( 16899 PWs) bands (ev): -65.9136 -65.9136 -41.6839 -41.6839 -41.6834 -41.6834 -37.9784 -37.9784 -37.0382 -37.0382 -36.9755 -36.9755 -11.5166 -11.5166 -11.0378 -11.0378 -10.9240 -10.9240 -10.7987 -10.7987 -0.9435 -0.9435 -0.7037 -0.7037 -0.5368 -0.5368 0.4472 0.4472 0.5900 0.5900 0.7821 0.7821 1.0011 1.0011 1.1703 1.1703 1.3526 1.3526 1.5709 1.5709 1.7254 1.7254 1.8230 1.8230 4.7883 4.7883 5.2746 5.2746 5.3208 5.3208 5.8380 5.8380 6.7503 6.7503 8.5993 8.5993 9.0059 9.0059 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 0.5022 0.5022 0.0328 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0791 0.2604 ( 16897 PWs) bands (ev): -65.9136 -65.9136 -41.6838 -41.6838 -41.6833 -41.6833 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.4471 -11.4471 -10.9888 -10.9888 -10.9069 -10.9069 -10.7948 -10.7948 -0.8356 -0.8356 -0.6687 -0.6687 -0.4728 -0.4728 0.2031 0.2031 0.4275 0.4275 0.6087 0.6087 0.8042 0.8042 1.0101 1.0101 1.1593 1.1593 1.5223 1.5223 1.6206 1.6206 1.7081 1.7081 4.9990 4.9990 5.2264 5.2264 5.2888 5.2888 5.7798 5.7798 6.7598 6.7598 9.0347 9.0347 9.7737 9.7737 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 0.9722 0.9722 0.2629 0.2629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0791 0.5389 ( 16902 PWs) bands (ev): -65.9134 -65.9134 -41.6835 -41.6835 -41.6831 -41.6831 -37.9799 -37.9799 -37.0407 -37.0407 -36.9761 -36.9761 -11.2585 -11.2585 -10.8973 -10.8973 -10.8785 -10.8785 -10.8230 -10.8230 -0.7049 -0.7049 -0.5095 -0.5095 -0.3667 -0.3667 -0.1942 -0.1942 0.1243 0.1243 0.2373 0.2373 0.5240 0.5240 0.6505 0.6505 1.0651 1.0651 1.2660 1.2660 1.3653 1.3653 1.5044 1.5044 5.1752 5.1752 5.2178 5.2178 5.2763 5.2763 5.8883 5.8883 6.6858 6.6858 9.8875 9.8875 10.5517 10.5518 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 0.9993 0.9993 0.9850 0.9850 0.4720 0.4720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0791-0.8535 ( 16864 PWs) bands (ev): -65.9133 -65.9133 -41.6834 -41.6834 -41.6830 -41.6830 -37.9804 -37.9804 -37.0415 -37.0415 -36.9763 -36.9763 -11.0844 -11.0844 -10.9371 -10.9371 -10.8694 -10.8694 -10.8256 -10.8256 -0.7018 -0.7018 -0.6146 -0.6146 -0.3717 -0.3717 -0.2782 -0.2782 0.0593 0.0593 0.4323 0.4323 0.4650 0.4650 0.6035 0.6035 0.8274 0.8274 1.0534 1.0534 1.1019 1.1019 1.3950 1.3950 5.1379 5.1379 5.2468 5.2468 5.3456 5.3456 6.0372 6.0372 6.5784 6.5784 10.1827 10.1827 10.5792 10.5794 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 0.8864 0.8864 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0791-0.5750 ( 16876 PWs) bands (ev): -65.9134 -65.9134 -41.6835 -41.6835 -41.6831 -41.6831 -37.9799 -37.9799 -37.0406 -37.0406 -36.9761 -36.9761 -11.2248 -11.2248 -10.9367 -10.9367 -10.8726 -10.8726 -10.8287 -10.8287 -0.5915 -0.5915 -0.4190 -0.4190 -0.2905 -0.2905 -0.2574 -0.2574 0.0374 0.0374 0.3754 0.3754 0.5290 0.5290 0.7451 0.7451 0.8321 0.8321 1.0651 1.0651 1.3124 1.3124 1.5196 1.5196 5.1608 5.1608 5.2610 5.2610 5.3018 5.3018 5.9318 5.9318 6.5523 6.5523 9.9626 9.9626 10.3525 10.3525 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 0.9998 0.9998 0.7324 0.7324 0.1202 0.1202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0791-0.2966 ( 16887 PWs) bands (ev): -65.9135 -65.9135 -41.6838 -41.6838 -41.6833 -41.6833 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.4270 -11.4270 -11.0084 -11.0084 -10.8990 -10.8990 -10.8084 -10.8084 -0.8001 -0.8001 -0.5557 -0.5557 -0.4248 -0.4248 0.3106 0.3106 0.3796 0.3796 0.6330 0.6330 0.6779 0.6779 0.9363 0.9363 1.1368 1.1368 1.3907 1.3907 1.5884 1.5884 1.7042 1.7042 5.0261 5.0261 5.2445 5.2445 5.3052 5.3052 5.7836 5.7836 6.6662 6.6662 9.2007 9.2007 9.7033 9.7033 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 0.9024 0.9024 0.0963 0.0963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3413-0.0362 ( 16891 PWs) bands (ev): -65.9136 -65.9136 -41.6837 -41.6837 -41.6837 -41.6837 -37.9784 -37.9784 -37.0382 -37.0382 -36.9754 -36.9754 -11.4386 -11.4386 -11.0570 -11.0570 -11.0080 -11.0080 -10.7906 -10.7906 -0.6517 -0.6517 -0.5429 -0.5429 -0.2711 -0.2711 0.1417 0.1417 0.5302 0.5302 0.7245 0.7245 0.9916 0.9916 1.1237 1.1237 1.2302 1.2302 1.4249 1.4249 1.4993 1.4993 1.7343 1.7343 4.8164 4.8164 5.2864 5.2864 5.3437 5.3437 5.8294 5.8294 6.6566 6.6566 9.1755 9.1755 9.4899 9.8555 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 0.2983 0.2983 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3413 0.2423 ( 16885 PWs) bands (ev): -65.9135 -65.9135 -41.6836 -41.6836 -41.6835 -41.6835 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.3796 -11.3796 -11.0215 -11.0215 -10.9743 -10.9743 -10.7735 -10.7735 -0.6930 -0.6930 -0.4956 -0.4956 -0.3033 -0.3033 -0.0365 -0.0365 0.3733 0.3733 0.6830 0.6830 0.7260 0.7260 0.9273 0.9273 1.0754 1.0754 1.4232 1.4232 1.5241 1.5241 1.7230 1.7230 5.0413 5.0413 5.1860 5.1860 5.3107 5.3107 5.7083 5.7083 6.8061 6.8061 9.6157 9.6157 10.1295 10.3071 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 0.9985 0.9985 0.0666 0.0666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3413 0.5208 ( 16889 PWs) bands (ev): -65.9134 -65.9134 -41.6833 -41.6833 -41.6833 -41.6833 -37.9799 -37.9799 -37.0407 -37.0407 -36.9761 -36.9761 -11.2086 -11.2086 -10.9448 -10.9448 -10.9230 -10.9230 -10.7840 -10.7840 -0.7713 -0.7713 -0.6356 -0.6356 -0.3546 -0.3546 -0.0734 -0.0734 -0.0339 -0.0339 0.4355 0.4355 0.6098 0.6098 0.6887 0.6887 0.9909 0.9909 1.2296 1.2296 1.3499 1.3499 1.6283 1.6283 5.1206 5.1206 5.2071 5.2071 5.2869 5.2869 5.8169 5.8169 6.7993 6.7993 10.2102 10.2102 10.5600 10.5602 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 0.9931 0.9931 0.2899 0.2899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3413-0.8716 ( 16863 PWs) bands (ev): -65.9133 -65.9133 -41.6832 -41.6832 -41.6832 -41.6832 -37.9804 -37.9804 -37.0415 -37.0415 -36.9763 -36.9763 -11.0499 -11.0499 -10.9130 -10.9130 -10.9031 -10.9031 -10.8514 -10.8514 -0.8189 -0.8189 -0.7860 -0.7860 -0.4170 -0.4170 -0.3966 -0.3966 0.4081 0.4081 0.4378 0.4378 0.5553 0.5553 0.6539 0.6539 0.9060 0.9060 1.0606 1.0606 1.1857 1.1857 1.3601 1.3601 5.1087 5.1087 5.1951 5.1951 5.3423 5.3423 6.0020 6.0020 6.6656 6.6656 10.2630 10.2631 10.3780 10.3780 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 0.9971 0.9971 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3413-0.5931 ( 16883 PWs) bands (ev): -65.9134 -65.9134 -41.6833 -41.6833 -41.6833 -41.6833 -37.9799 -37.9799 -37.0406 -37.0406 -36.9761 -36.9761 -11.1575 -11.1575 -10.9410 -10.9410 -10.9235 -10.9235 -10.8481 -10.8481 -0.5732 -0.5732 -0.5022 -0.5022 -0.3058 -0.3058 -0.1502 -0.1502 0.0432 0.0432 0.4570 0.4570 0.5659 0.5659 0.7600 0.7600 0.8908 0.8908 0.9212 0.9212 1.3512 1.3512 1.4292 1.4292 5.1197 5.1197 5.2695 5.2695 5.3090 5.3090 5.8994 5.8994 6.5441 6.5441 10.3136 10.3136 10.5265 10.5267 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 0.5949 0.5949 0.0747 0.0747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3413-0.3147 ( 16883 PWs) bands (ev): -65.9135 -65.9135 -41.6836 -41.6836 -41.6836 -41.6836 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.3475 -11.3475 -11.0179 -11.0179 -10.9857 -10.9857 -10.8070 -10.8070 -0.5299 -0.5299 -0.3819 -0.3819 -0.1523 -0.1523 0.1450 0.1450 0.2198 0.2198 0.4694 0.4694 0.6163 0.6163 0.9697 0.9697 1.0517 1.0517 1.2589 1.2589 1.5256 1.5256 1.5637 1.5637 5.0443 5.0443 5.2217 5.2217 5.3546 5.3546 5.7866 5.7866 6.5342 6.5342 9.8803 9.8803 9.9143 9.9143 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 0.9802 0.9802 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4453 0.0181 ( 16910 PWs) bands (ev): -65.9136 -65.9136 -41.6839 -41.6839 -41.6835 -41.6835 -37.9784 -37.9784 -37.0382 -37.0382 -36.9755 -36.9755 -11.3857 -11.3857 -11.1096 -11.1096 -10.9638 -10.9638 -10.8456 -10.8456 -0.6586 -0.6586 -0.2759 -0.2759 -0.2031 -0.2031 0.2412 0.2412 0.3236 0.3236 0.7513 0.7513 0.8568 0.8568 1.1164 1.1164 1.1507 1.1507 1.3366 1.3366 1.5366 1.5366 1.6689 1.6689 4.7994 4.7994 5.2929 5.2929 5.3809 5.3809 5.8099 5.8099 6.5324 6.5324 9.5503 9.5503 9.6435 9.6435 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 0.2087 0.2087 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4453 0.2966 ( 16909 PWs) bands (ev): -65.9136 -65.9136 -41.6838 -41.6838 -41.6834 -41.6834 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.3173 -11.3173 -11.0798 -11.0798 -10.9491 -10.9491 -10.8126 -10.8126 -0.6732 -0.6732 -0.3293 -0.3293 -0.2297 -0.2297 0.0256 0.0256 0.1015 0.1015 0.6458 0.6458 0.8210 0.8210 0.9627 0.9627 1.1833 1.1833 1.3277 1.3277 1.4080 1.4080 1.6377 1.6377 5.0350 5.0350 5.2158 5.2158 5.3126 5.3126 5.7343 5.7343 6.6960 6.6960 9.8689 9.8690 10.2109 10.2109 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 0.9870 0.9870 0.0583 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4453 0.5750 ( 16871 PWs) bands (ev): -65.9134 -65.9134 -41.6835 -41.6835 -41.6831 -41.6831 -37.9799 -37.9799 -37.0406 -37.0406 -36.9761 -36.9761 -11.1514 -11.1514 -10.9992 -10.9992 -10.9303 -10.9303 -10.7820 -10.7820 -0.8414 -0.8414 -0.6527 -0.6527 -0.4846 -0.4846 -0.3742 -0.3742 0.1352 0.1352 0.6240 0.6240 0.7967 0.7967 0.9125 0.9125 1.0160 1.0160 1.1902 1.1902 1.2667 1.2667 1.6497 1.6497 5.1182 5.1182 5.1752 5.1752 5.2830 5.2830 5.8880 5.8880 6.7887 6.7887 9.6373 9.6373 10.0740 10.0741 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 0.9993 0.9993 0.3529 0.3529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4453-0.8173 ( 16866 PWs) bands (ev): -65.9133 -65.9133 -41.6834 -41.6834 -41.6830 -41.6830 -37.9804 -37.9804 -37.0415 -37.0415 -36.9763 -36.9763 -11.0293 -11.0293 -10.9449 -10.9449 -10.9332 -10.9332 -10.8057 -10.8057 -0.9704 -0.9704 -0.8991 -0.8991 -0.6073 -0.6073 -0.5761 -0.5761 0.4278 0.4278 0.6020 0.6020 0.7242 0.7242 0.9541 0.9541 0.9922 0.9922 1.1302 1.1302 1.1965 1.1965 1.5195 1.5195 5.0806 5.0806 5.1356 5.1356 5.3436 5.3436 6.0500 6.0500 6.7620 6.7620 9.4308 9.4308 9.7975 9.7978 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 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4453-0.5389 ( 16871 PWs) bands (ev): -65.9134 -65.9134 -41.6835 -41.6835 -41.6831 -41.6831 -37.9799 -37.9799 -37.0406 -37.0406 -36.9761 -36.9761 -11.1531 -11.1531 -10.9673 -10.9673 -10.8762 -10.8762 -10.8705 -10.8705 -0.7824 -0.7824 -0.5747 -0.5747 -0.4610 -0.4610 -0.4197 -0.4197 0.2994 0.2994 0.4816 0.4816 0.6388 0.6388 0.9825 0.9825 1.0448 1.0448 1.1567 1.1567 1.2929 1.2929 1.5069 1.5069 5.1105 5.1105 5.2231 5.2231 5.2731 5.2731 5.9411 5.9411 6.6435 6.6435 9.5845 9.5846 10.0702 10.0702 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 0.9781 0.9781 0.5295 0.5295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4453-0.2604 ( 16891 PWs) bands (ev): -65.9135 -65.9135 -41.6838 -41.6838 -41.6833 -41.6833 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.3151 -11.3151 -11.0574 -11.0574 -10.9363 -10.9363 -10.8539 -10.8539 -0.5789 -0.5789 -0.3183 -0.3183 -0.2400 -0.2400 0.0775 0.0775 0.2624 0.2624 0.4619 0.4619 0.7118 0.7118 0.9918 0.9918 1.2204 1.2204 1.2833 1.2833 1.3464 1.3464 1.6027 1.6027 5.0103 5.0103 5.2262 5.2262 5.3472 5.3472 5.8204 5.8204 6.4987 6.4987 9.7743 9.7743 10.2290 10.2290 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 0.9726 0.9726 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1831 0.0000 ( 16911 PWs) bands (ev): -65.9136 -65.9136 -41.6840 -41.6840 -41.6834 -41.6834 -37.9784 -37.9784 -37.0382 -37.0382 -36.9755 -36.9755 -11.4843 -11.4843 -11.0202 -11.0202 -10.9249 -10.9249 -10.8585 -10.8585 -0.8299 -0.8299 -0.6982 -0.6982 -0.4727 -0.4727 0.5193 0.5193 0.5494 0.5494 0.7956 0.7956 1.0058 1.0058 1.1712 1.1712 1.3007 1.3007 1.4008 1.4008 1.6437 1.6437 1.7925 1.7925 4.7680 4.7680 5.2911 5.2911 5.3600 5.3600 5.8138 5.8138 6.5950 6.5950 8.8917 8.8917 9.2412 9.2412 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 0.2313 0.2313 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1831 0.2785 ( 16902 PWs) bands (ev): -65.9136 -65.9136 -41.6839 -41.6839 -41.6833 -41.6833 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.4082 -11.4082 -10.9860 -10.9860 -10.9035 -10.9035 -10.8499 -10.8499 -0.7735 -0.7735 -0.6106 -0.6106 -0.4655 -0.4655 0.3101 0.3101 0.4448 0.4448 0.4961 0.4961 0.8212 0.8212 1.0193 1.0193 1.1317 1.1317 1.3453 1.3453 1.6131 1.6131 1.7170 1.7170 4.9905 4.9905 5.2419 5.2419 5.3024 5.3024 5.8056 5.8056 6.6459 6.6459 9.1422 9.1422 9.9170 9.9170 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 0.9180 0.9180 0.1161 0.1161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1831 0.5570 ( 16884 PWs) bands (ev): -65.9134 -65.9134 -41.6836 -41.6836 -41.6830 -41.6830 -37.9799 -37.9799 -37.0407 -37.0407 -36.9761 -36.9761 -11.2233 -11.2233 -10.9213 -10.9213 -10.8961 -10.8961 -10.8191 -10.8191 -0.8223 -0.8223 -0.5398 -0.5398 -0.4822 -0.4822 -0.3670 -0.3670 0.3212 0.3212 0.4505 0.4505 0.4886 0.4886 0.8669 0.8669 1.0219 1.0219 1.1896 1.1896 1.4387 1.4387 1.5764 1.5764 5.1539 5.1539 5.2059 5.2059 5.2710 5.2710 5.9596 5.9596 6.6779 6.6779 9.3292 9.3292 10.2030 10.2030 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 0.9999 0.9999 0.9937 0.9937 0.5686 0.5686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1831-0.8354 ( 16850 PWs) bands (ev): -65.9133 -65.9133 -41.6835 -41.6835 -41.6829 -41.6829 -37.9804 -37.9804 -37.0415 -37.0415 -36.9762 -36.9762 -11.0729 -11.0729 -10.9585 -10.9585 -10.8913 -10.8913 -10.7895 -10.7895 -0.8444 -0.8444 -0.8193 -0.8193 -0.5789 -0.5789 -0.5201 -0.5201 0.3241 0.3241 0.5883 0.5883 0.6263 0.6263 0.7663 0.7663 0.9637 0.9637 1.0801 1.0801 1.2197 1.2197 1.5001 1.5001 5.1181 5.1181 5.1896 5.1896 5.3454 5.3454 6.0842 6.0842 6.6682 6.6682 9.3615 9.3615 10.0653 10.0653 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 0.9981 0.9981 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1831-0.5570 ( 16884 PWs) bands (ev): -65.9134 -65.9134 -41.6836 -41.6836 -41.6830 -41.6830 -37.9799 -37.9799 -37.0407 -37.0407 -36.9761 -36.9761 -11.2233 -11.2233 -10.9213 -10.9213 -10.8961 -10.8961 -10.8191 -10.8191 -0.8223 -0.8223 -0.5398 -0.5398 -0.4822 -0.4822 -0.3670 -0.3670 0.3212 0.3212 0.4505 0.4505 0.4886 0.4886 0.8669 0.8669 1.0219 1.0219 1.1896 1.1896 1.4387 1.4387 1.5764 1.5764 5.1539 5.1539 5.2059 5.2059 5.2710 5.2710 5.9596 5.9596 6.6779 6.6779 9.3292 9.3292 10.2029 10.2029 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 0.9999 0.9999 0.9937 0.9937 0.5686 0.5686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1831-0.2785 ( 16902 PWs) bands (ev): -65.9136 -65.9136 -41.6839 -41.6839 -41.6833 -41.6833 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.4082 -11.4082 -10.9860 -10.9860 -10.9035 -10.9035 -10.8499 -10.8499 -0.7735 -0.7735 -0.6106 -0.6106 -0.4655 -0.4655 0.3101 0.3101 0.4448 0.4448 0.4961 0.4961 0.8212 0.8212 1.0193 1.0193 1.1317 1.1317 1.3453 1.3453 1.6131 1.6131 1.7170 1.7170 4.9905 4.9905 5.2419 5.2419 5.3024 5.3024 5.8056 5.8056 6.6459 6.6459 9.1422 9.1422 9.9170 9.9170 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 0.9180 0.9180 0.1161 0.1161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1581 0.0362 ( 16914 PWs) bands (ev): -65.9136 -65.9136 -41.6837 -41.6837 -41.6837 -41.6837 -37.9784 -37.9784 -37.0382 -37.0382 -36.9755 -36.9755 -11.4262 -11.4262 -11.1403 -11.1403 -10.8916 -10.8916 -10.8359 -10.8359 -0.8414 -0.8414 -0.3520 -0.3520 -0.1888 -0.1888 0.3493 0.3493 0.4170 0.4170 0.6926 0.6926 0.7320 0.7320 1.0468 1.0468 1.1835 1.1835 1.4661 1.4661 1.6725 1.6725 1.7606 1.7606 4.8151 4.8151 5.2817 5.2817 5.3274 5.3274 5.8373 5.8373 6.7003 6.7003 9.1945 9.1945 9.2442 9.2442 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 0.3755 0.3755 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1581 0.3147 ( 16905 PWs) bands (ev): -65.9136 -65.9136 -41.6836 -41.6836 -41.6836 -41.6836 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.3532 -11.3532 -11.0933 -11.0933 -10.8814 -10.8814 -10.8255 -10.8255 -0.7262 -0.7262 -0.3086 -0.3086 -0.1877 -0.1877 0.1236 0.1236 0.2129 0.2129 0.4321 0.4321 0.6828 0.6828 0.9787 0.9787 1.2386 1.2386 1.3066 1.3066 1.4298 1.4298 1.6464 1.6464 5.0425 5.0425 5.2436 5.2436 5.2879 5.2879 5.7635 5.7635 6.6802 6.6802 9.7704 9.7704 9.9157 9.9157 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 0.9080 0.9080 0.2761 0.2761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1581 0.5931 ( 16888 PWs) bands (ev): -65.9134 -65.9134 -41.6833 -41.6833 -41.6833 -41.6833 -37.9799 -37.9799 -37.0407 -37.0407 -36.9761 -36.9761 -11.1789 -11.1789 -10.9841 -10.9841 -10.8796 -10.8796 -10.8227 -10.8227 -0.6406 -0.6406 -0.5577 -0.5577 -0.2737 -0.2737 -0.2189 -0.2189 -0.0343 -0.0343 0.2864 0.2864 0.6348 0.6348 0.9155 0.9155 0.9977 0.9977 1.1913 1.1913 1.2373 1.2373 1.4261 1.4261 5.1594 5.1594 5.2089 5.2089 5.2908 5.2908 5.8727 5.8727 6.6700 6.6700 10.3814 10.3814 10.5467 10.5468 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 0.9998 0.9998 0.9921 0.9921 0.2355 0.2355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1581-0.7992 ( 16866 PWs) bands (ev): -65.9133 -65.9133 -41.6832 -41.6832 -41.6832 -41.6832 -37.9804 -37.9804 -37.0415 -37.0415 -36.9762 -36.9762 -11.0487 -11.0487 -10.9169 -10.9169 -10.9002 -10.9002 -10.8517 -10.8517 -0.8401 -0.8401 -0.7013 -0.7013 -0.4645 -0.4645 -0.3681 -0.3681 0.1903 0.1903 0.5021 0.5021 0.5283 0.5283 0.7999 0.7999 0.8375 0.8375 1.1388 1.1388 1.2512 1.2512 1.2777 1.2777 5.1132 5.1132 5.1868 5.1868 5.3426 5.3426 6.0070 6.0070 6.6804 6.6804 10.1624 10.1624 10.2645 10.2645 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 0.9984 0.9984 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1041 0.0181 ( 16910 PWs) bands (ev): -65.9136 -65.9136 -41.6839 -41.6839 -41.6835 -41.6835 -37.9784 -37.9784 -37.0382 -37.0382 -36.9755 -36.9755 -11.3857 -11.3857 -11.1096 -11.1096 -10.9638 -10.9638 -10.8456 -10.8456 -0.6586 -0.6586 -0.2759 -0.2759 -0.2031 -0.2031 0.2412 0.2412 0.3236 0.3236 0.7513 0.7513 0.8568 0.8568 1.1164 1.1164 1.1507 1.1507 1.3366 1.3366 1.5366 1.5366 1.6689 1.6689 4.7994 4.7994 5.2929 5.2929 5.3809 5.3809 5.8099 5.8099 6.5324 6.5324 9.5503 9.5503 9.6435 9.6435 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 0.2087 0.2087 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1041 0.2966 ( 16909 PWs) bands (ev): -65.9136 -65.9136 -41.6838 -41.6838 -41.6834 -41.6834 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.3173 -11.3173 -11.0798 -11.0798 -10.9491 -10.9491 -10.8126 -10.8126 -0.6732 -0.6732 -0.3293 -0.3293 -0.2297 -0.2297 0.0256 0.0256 0.1015 0.1015 0.6458 0.6458 0.8210 0.8210 0.9627 0.9627 1.1833 1.1833 1.3277 1.3277 1.4080 1.4080 1.6377 1.6377 5.0350 5.0350 5.2158 5.2158 5.3126 5.3126 5.7343 5.7343 6.6960 6.6960 9.8689 9.8689 10.2108 10.2108 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 0.9870 0.9870 0.0583 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1041 0.5750 ( 16871 PWs) bands (ev): -65.9134 -65.9134 -41.6835 -41.6835 -41.6831 -41.6831 -37.9799 -37.9799 -37.0406 -37.0406 -36.9761 -36.9761 -11.1514 -11.1514 -10.9992 -10.9992 -10.9303 -10.9303 -10.7820 -10.7820 -0.8414 -0.8414 -0.6527 -0.6527 -0.4846 -0.4846 -0.3742 -0.3742 0.1352 0.1352 0.6240 0.6240 0.7967 0.7967 0.9125 0.9125 1.0160 1.0160 1.1902 1.1902 1.2667 1.2667 1.6497 1.6497 5.1182 5.1182 5.1752 5.1752 5.2830 5.2830 5.8880 5.8880 6.7887 6.7887 9.6373 9.6373 10.0741 10.0742 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 0.9993 0.9993 0.3529 0.3529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1041-0.8173 ( 16866 PWs) bands (ev): -65.9133 -65.9133 -41.6834 -41.6834 -41.6830 -41.6830 -37.9804 -37.9804 -37.0415 -37.0415 -36.9763 -36.9763 -11.0293 -11.0293 -10.9449 -10.9449 -10.9332 -10.9332 -10.8057 -10.8057 -0.9704 -0.9704 -0.8991 -0.8991 -0.6073 -0.6073 -0.5761 -0.5761 0.4278 0.4278 0.6020 0.6020 0.7242 0.7242 0.9541 0.9541 0.9922 0.9922 1.1302 1.1302 1.1965 1.1965 1.5195 1.5195 5.0806 5.0806 5.1356 5.1356 5.3436 5.3436 6.0500 6.0500 6.7620 6.7620 9.4308 9.4308 9.7973 9.7976 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 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1041-0.5389 ( 16871 PWs) bands (ev): -65.9134 -65.9134 -41.6835 -41.6835 -41.6831 -41.6831 -37.9799 -37.9799 -37.0406 -37.0406 -36.9761 -36.9761 -11.1531 -11.1531 -10.9673 -10.9673 -10.8762 -10.8762 -10.8705 -10.8705 -0.7824 -0.7824 -0.5747 -0.5747 -0.4610 -0.4610 -0.4197 -0.4197 0.2994 0.2994 0.4816 0.4816 0.6388 0.6388 0.9825 0.9825 1.0448 1.0448 1.1567 1.1567 1.2929 1.2929 1.5069 1.5069 5.1105 5.1105 5.2231 5.2231 5.2731 5.2731 5.9411 5.9411 6.6435 6.6435 9.5845 9.5845 10.0702 10.0702 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 0.9781 0.9781 0.5295 0.5295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1041-0.2604 ( 16891 PWs) bands (ev): -65.9135 -65.9135 -41.6838 -41.6838 -41.6833 -41.6833 -37.9789 -37.9789 -37.0390 -37.0390 -36.9757 -36.9757 -11.3151 -11.3151 -11.0574 -11.0574 -10.9363 -10.9363 -10.8539 -10.8539 -0.5789 -0.5789 -0.3183 -0.3183 -0.2400 -0.2400 0.0775 0.0775 0.2624 0.2624 0.4619 0.4619 0.7118 0.7118 0.9918 0.9918 1.2204 1.2204 1.2833 1.2833 1.3464 1.3464 1.6027 1.6027 5.0103 5.0103 5.2262 5.2262 5.3472 5.3472 5.8204 5.8204 6.4987 6.4987 9.7743 9.7743 10.2290 10.2290 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 0.9726 0.9726 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6825 0.0724 ( 16940 PWs) bands (ev): -65.9137 -65.9137 -41.6840 -41.6840 -41.6834 -41.6834 -37.9785 -37.9785 -37.0383 -37.0383 -36.9755 -36.9755 -11.3232 -11.3232 -11.1323 -11.1323 -10.9375 -10.9375 -10.9224 -10.9224 -0.4874 -0.4874 -0.1471 -0.1471 -0.0637 -0.0637 0.0639 0.0639 0.2706 0.2706 0.7814 0.7814 0.7905 0.7905 1.0275 1.0275 1.0472 1.0472 1.3700 1.3700 1.5122 1.5122 1.6045 1.6045 4.7795 4.7795 5.2965 5.2965 5.4310 5.4310 5.7674 5.7674 6.4070 6.4070 9.8635 9.8636 10.4710 10.4710 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 0.1678 0.1678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6825 0.3509 ( 16926 PWs) bands (ev): -65.9136 -65.9136 -41.6839 -41.6839 -41.6833 -41.6833 -37.9790 -37.9790 -37.0390 -37.0390 -36.9757 -36.9757 -11.2577 -11.2577 -11.0978 -11.0978 -10.9315 -10.9315 -10.8811 -10.8811 -0.5252 -0.5252 -0.2921 -0.2921 -0.2172 -0.2172 -0.1688 -0.1688 0.2323 0.2323 0.6406 0.6406 0.7303 0.7303 1.0202 1.0202 1.2779 1.2779 1.3136 1.3136 1.3825 1.3825 1.4785 1.4785 4.9999 4.9999 5.2215 5.2215 5.3532 5.3532 5.7867 5.7867 6.5125 6.5125 9.9896 9.9896 10.5068 10.5075 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 0.9804 0.9804 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6825 0.6293 ( 16870 PWs) bands (ev): -65.9134 -65.9134 -41.6836 -41.6836 -41.6830 -41.6830 -37.9799 -37.9799 -37.0406 -37.0406 -36.9761 -36.9761 -11.1058 -11.1058 -11.0267 -11.0267 -10.9207 -10.9207 -10.8116 -10.8116 -0.8533 -0.8533 -0.7556 -0.7556 -0.5847 -0.5847 -0.5571 -0.5571 0.4087 0.4087 0.6431 0.6431 0.8755 0.8755 0.9548 0.9548 1.0653 1.0653 1.2981 1.2981 1.3341 1.3341 1.6107 1.6107 5.0863 5.0863 5.1820 5.1820 5.2619 5.2619 5.9625 5.9625 6.7506 6.7506 9.2271 9.2271 9.6713 9.6713 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 0.9989 0.9989 0.7195 0.7195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6825-0.7630 ( 16834 PWs) bands (ev): -65.9133 -65.9133 -41.6834 -41.6834 -41.6829 -41.6829 -37.9804 -37.9804 -37.0414 -37.0414 -36.9762 -36.9762 -10.9902 -10.9902 -10.9788 -10.9788 -10.9609 -10.9609 -10.7787 -10.7787 -1.0911 -1.0911 -1.0134 -1.0134 -0.7495 -0.7495 -0.7145 -0.7145 0.5099 0.5099 0.6834 0.6834 1.0244 1.0244 1.0715 1.0715 1.0773 1.0773 1.1139 1.1139 1.2265 1.2265 1.7146 1.7146 5.0285 5.0285 5.0974 5.0974 5.3451 5.3451 6.1022 6.1022 6.8567 6.8567 8.8607 8.8607 9.3355 9.3355 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 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2747 ev ! total energy = -340.04393630 Ry Harris-Foulkes estimate = -340.04393630 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -198.11282965 Ry hartree contribution = 111.31031470 Ry xc contribution = -70.47816162 Ry ewald contribution = -182.76215751 Ry smearing contrib. (-TS) = -0.00110221 Ry convergence has been achieved in 16 iterations Writing output data file Li2CrCl4.save init_run : 6.74s CPU 7.10s WALL ( 1 calls) electrons : 270.47s CPU 275.78s WALL ( 1 calls) Called by init_run: wfcinit : 6.18s CPU 6.35s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 227.89s CPU 231.37s WALL ( 16 calls) sum_band : 40.61s CPU 41.33s WALL ( 16 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.13s WALL ( 17 calls) newd : 1.74s CPU 2.33s WALL ( 17 calls) mix_rho : 0.14s CPU 0.14s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.52s CPU 1.72s WALL ( 1716 calls) cegterg : 206.60s CPU 207.83s WALL ( 832 calls) Called by sum_band: sum_band:bec : 3.89s CPU 3.81s WALL ( 832 calls) addusdens : 0.92s CPU 1.39s WALL ( 16 calls) Called by *egterg: h_psi : 158.66s CPU 159.76s WALL ( 3289 calls) s_psi : 8.14s CPU 8.12s WALL ( 3289 calls) g_psi : 0.38s CPU 0.39s WALL ( 2405 calls) cdiaghg : 18.33s CPU 18.45s WALL ( 3237 calls) cegterg:over : 7.14s CPU 7.14s WALL ( 2405 calls) cegterg:upda : 7.08s CPU 7.16s WALL ( 2405 calls) cegterg:last : 2.48s CPU 2.45s WALL ( 832 calls) cdiaghg:chol : 1.21s CPU 1.11s WALL ( 3237 calls) cdiaghg:inve : 0.56s CPU 0.65s WALL ( 3237 calls) cdiaghg:para : 1.02s CPU 1.08s WALL ( 6474 calls) Called by h_psi: h_psi:vloc : 140.08s CPU 141.02s WALL ( 3289 calls) h_psi:vnl : 17.89s CPU 18.09s WALL ( 3289 calls) add_vuspsi : 9.06s CPU 9.24s WALL ( 3289 calls) General routines calbec : 12.23s CPU 12.26s WALL ( 4121 calls) fft : 0.19s CPU 0.19s WALL ( 319 calls) fftw : 159.83s CPU 161.03s WALL ( 555200 calls) Parallel routines fft_scatter : 46.23s CPU 46.84s WALL ( 555519 calls) PWSCF : 4m45.56s CPU 4m57.07s WALL This run was terminated on: 17: 4:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=