Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 8:52 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 110 64 19 3189 1401 227 Max 111 65 21 3193 1425 229 Sum 3995 2333 689 114853 50785 8177 bravais-lattice index = 14 lattice parameter (alat) = 12.9851 a.u. unit-cell volume = 1166.0277 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 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)= 12.985106 celldm(2)= 1.000000 celldm(3)= 0.579210 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.393168 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.393168 0.919467 0.000000 ) a(3) = ( 0.000000 0.000000 0.579210 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.427604 -0.000000 ) b(2) = ( 0.000000 1.087587 -0.000000 ) b(3) = ( 0.000000 0.000000 1.726488 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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. # 4 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) N 5.00 14.00670 N( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 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 0.2877480), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5754960), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8632441), wk = 0.0104167 k( 5) = ( 0.0000000 0.2718968 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2718968 0.2877480), wk = 0.0208333 k( 7) = ( 0.0000000 0.2718968 0.5754960), wk = 0.0208333 k( 8) = ( 0.0000000 0.2718968 -0.8632441), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5437935 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5437935 0.2877480), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5437935 0.5754960), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5437935 -0.8632441), wk = 0.0104167 k( 13) = ( 0.2500000 0.1069011 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 0.1069011 0.2877480), wk = 0.0208333 k( 15) = ( 0.2500000 0.1069011 0.5754960), wk = 0.0208333 k( 16) = ( 0.2500000 0.1069011 -0.8632441), wk = 0.0208333 k( 17) = ( 0.2500000 0.3787979 -0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 0.3787979 0.2877480), wk = 0.0208333 k( 19) = ( 0.2500000 0.3787979 0.5754960), wk = 0.0208333 k( 20) = ( 0.2500000 0.3787979 -0.8632441), wk = 0.0208333 k( 21) = ( 0.2500000 -0.4368924 0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 -0.4368924 0.2877480), wk = 0.0208333 k( 23) = ( 0.2500000 -0.4368924 0.5754960), wk = 0.0208333 k( 24) = ( 0.2500000 -0.4368924 -0.8632441), wk = 0.0208333 k( 25) = ( 0.2500000 -0.1649956 -0.0000000), wk = 0.0208333 k( 26) = ( 0.2500000 -0.1649956 0.2877480), wk = 0.0208333 k( 27) = ( 0.2500000 -0.1649956 0.5754960), wk = 0.0208333 k( 28) = ( 0.2500000 -0.1649956 -0.8632441), wk = 0.0208333 k( 29) = ( -0.5000000 -0.2138022 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.2138022 0.2877480), wk = 0.0208333 k( 31) = ( -0.5000000 -0.2138022 0.5754960), wk = 0.0208333 k( 32) = ( -0.5000000 -0.2138022 -0.8632441), wk = 0.0104167 k( 33) = ( -0.5000000 0.0580945 0.0000000), wk = 0.0208333 k( 34) = ( -0.5000000 0.0580945 0.2877480), wk = 0.0208333 k( 35) = ( -0.5000000 0.0580945 0.5754960), wk = 0.0208333 k( 36) = ( -0.5000000 0.0580945 -0.8632441), wk = 0.0208333 k( 37) = ( -0.5000000 -0.7575958 0.0000000), wk = 0.0104167 k( 38) = ( -0.5000000 -0.7575958 0.2877480), wk = 0.0208333 k( 39) = ( -0.5000000 -0.7575958 0.5754960), wk = 0.0208333 k( 40) = ( -0.5000000 -0.7575958 -0.8632441), wk = 0.0104167 k( 41) = ( 0.0000000 -0.2718968 0.2877480), wk = 0.0208333 k( 42) = ( 0.0000000 -0.2718968 0.5754960), wk = 0.0208333 k( 43) = ( -0.2500000 -0.1069011 0.2877480), wk = 0.0208333 k( 44) = ( -0.2500000 -0.1069011 0.5754960), wk = 0.0208333 k( 45) = ( -0.2500000 -0.3787979 0.2877480), wk = 0.0208333 k( 46) = ( -0.2500000 -0.3787979 0.5754960), wk = 0.0208333 k( 47) = ( -0.2500000 0.4368924 0.2877480), wk = 0.0208333 k( 48) = ( -0.2500000 0.4368924 0.5754960), wk = 0.0208333 k( 49) = ( -0.2500000 0.1649956 0.2877480), wk = 0.0208333 k( 50) = ( -0.2500000 0.1649956 0.5754960), wk = 0.0208333 k( 51) = ( 0.5000000 -0.0580945 0.2877480), wk = 0.0208333 k( 52) = ( 0.5000000 -0.0580945 0.5754960), wk = 0.0208333 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 -0.5000000 -0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 -0.0000000 0.1666667), wk = 0.0208333 k( 15) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0208333 k( 16) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0208333 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 19) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 21) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0208333 k( 25) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0208333 k( 27) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 28) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0208333 k( 29) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0208333 k( 31) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 32) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 34) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0208333 k( 35) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 36) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 41) = ( 0.0000000 -0.2500000 0.1666667), wk = 0.0208333 k( 42) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0208333 k( 43) = ( -0.2500000 0.0000000 0.1666667), wk = 0.0208333 k( 44) = ( -0.2500000 0.0000000 0.3333333), wk = 0.0208333 k( 45) = ( -0.2500000 -0.2500000 0.1666667), wk = 0.0208333 k( 46) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 47) = ( -0.2500000 0.5000000 0.1666667), wk = 0.0208333 k( 48) = ( -0.2500000 0.5000000 0.3333333), wk = 0.0208333 k( 49) = ( -0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 50) = ( -0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 51) = ( 0.5000000 -0.2500000 0.1666667), wk = 0.0208333 k( 52) = ( 0.5000000 -0.2500000 0.3333333), wk = 0.0208333 Dense grid: 114853 G-vectors FFT dimensions: ( 75, 75, 45) Smooth grid: 50785 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 362, 58) NL pseudopotentials 0.44 Mb ( 181, 160) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3190) G-vector shells 0.01 Mb ( 1558) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 362, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.28 Mb ( 160, 2, 58) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99963, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 64.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 13.2 secs total energy = -200.32939460 Ry Harris-Foulkes estimate = -202.63043528 Ry estimated scf accuracy < 2.96852573 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 4.0 total cpu time spent up to now is 23.3 secs total energy = -199.85080909 Ry Harris-Foulkes estimate = -207.95235469 Ry estimated scf accuracy < 29.76735151 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 4.1 total cpu time spent up to now is 32.5 secs total energy = -201.85427310 Ry Harris-Foulkes estimate = -202.14396282 Ry estimated scf accuracy < 1.07455165 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 3.1 total cpu time spent up to now is 39.2 secs total energy = -201.95867761 Ry Harris-Foulkes estimate = -202.03525979 Ry estimated scf accuracy < 0.38144521 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-04, avg # of iterations = 1.3 total cpu time spent up to now is 45.0 secs total energy = -201.98908975 Ry Harris-Foulkes estimate = -202.02417869 Ry estimated scf accuracy < 0.19801945 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 1.8 total cpu time spent up to now is 51.0 secs total energy = -202.01712144 Ry Harris-Foulkes estimate = -202.02317244 Ry estimated scf accuracy < 0.16008845 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 1.3 total cpu time spent up to now is 56.7 secs total energy = -202.01462660 Ry Harris-Foulkes estimate = -202.02364449 Ry estimated scf accuracy < 0.09763912 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 1.3 total cpu time spent up to now is 62.5 secs total energy = -202.02152744 Ry Harris-Foulkes estimate = -202.02260492 Ry estimated scf accuracy < 0.00730829 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 4.9 total cpu time spent up to now is 73.7 secs total energy = -202.02806708 Ry Harris-Foulkes estimate = -202.02837008 Ry estimated scf accuracy < 0.01306647 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 79.3 secs total energy = -202.02862772 Ry Harris-Foulkes estimate = -202.02808515 Ry estimated scf accuracy < 0.01093570 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 84.9 secs total energy = -202.02593968 Ry Harris-Foulkes estimate = -202.02864565 Ry estimated scf accuracy < 0.01349439 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 90.6 secs total energy = -202.02514171 Ry Harris-Foulkes estimate = -202.02626821 Ry estimated scf accuracy < 0.00640756 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 3.0 total cpu time spent up to now is 98.3 secs total energy = -202.02636732 Ry Harris-Foulkes estimate = -202.02667272 Ry estimated scf accuracy < 0.00084063 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 3.2 total cpu time spent up to now is 105.4 secs total energy = -202.02646919 Ry Harris-Foulkes estimate = -202.02647354 Ry estimated scf accuracy < 0.00014866 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-07, avg # of iterations = 3.8 total cpu time spent up to now is 113.3 secs total energy = -202.02647387 Ry Harris-Foulkes estimate = -202.02650045 Ry estimated scf accuracy < 0.00005077 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 4.2 total cpu time spent up to now is 122.6 secs total energy = -202.02648989 Ry Harris-Foulkes estimate = -202.02649692 Ry estimated scf accuracy < 0.00001947 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-08, avg # of iterations = 1.0 total cpu time spent up to now is 128.3 secs total energy = -202.02648921 Ry Harris-Foulkes estimate = -202.02649129 Ry estimated scf accuracy < 0.00000721 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 3.0 total cpu time spent up to now is 137.3 secs total energy = -202.02649179 Ry Harris-Foulkes estimate = -202.02649301 Ry estimated scf accuracy < 0.00000271 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-09, avg # of iterations = 3.2 total cpu time spent up to now is 144.6 secs total energy = -202.02649222 Ry Harris-Foulkes estimate = -202.02649223 Ry estimated scf accuracy < 0.00000007 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 4.1 total cpu time spent up to now is 155.4 secs total energy = -202.02649235 Ry Harris-Foulkes estimate = -202.02649237 Ry estimated scf accuracy < 0.00000020 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 1.0 total cpu time spent up to now is 161.1 secs total energy = -202.02649233 Ry Harris-Foulkes estimate = -202.02649236 Ry estimated scf accuracy < 0.00000014 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 2.0 total cpu time spent up to now is 167.4 secs total energy = -202.02649232 Ry Harris-Foulkes estimate = -202.02649233 Ry estimated scf accuracy < 0.00000005 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 3.0 total cpu time spent up to now is 174.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6373 PWs) bands (ev): -19.9157 -19.9157 -19.8416 -19.8416 -18.4184 -18.4184 -18.4146 -18.4146 -12.7253 -12.7253 -12.6558 -12.6558 -8.9082 -8.9082 -8.5650 -8.5650 -6.2916 -6.2916 -4.8638 -4.8638 -4.7068 -4.7068 -4.6594 -4.6594 -4.4429 -4.4429 -4.2238 -4.2238 -2.9541 -2.9541 -2.6219 -2.6219 -2.3775 -2.3775 -2.1373 -2.1373 -1.7805 -1.7805 -1.4238 -1.4238 -1.2316 -1.2316 -1.1956 -1.1956 -1.0958 -1.0958 -0.9432 -0.9432 -0.8497 -0.8497 -0.8110 -0.8110 -0.7520 -0.7520 -0.6347 -0.6347 4.6806 4.6806 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 0.9914 0.9914 0.1059 0.1059 0.0069 0.0069 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2877 ( 6357 PWs) bands (ev): -19.8990 -19.8990 -19.8288 -19.8288 -18.4127 -18.4127 -18.4092 -18.4092 -12.7202 -12.7202 -12.6439 -12.6439 -8.9869 -8.9869 -8.6796 -8.6796 -6.1562 -6.1562 -4.9886 -4.9886 -4.8128 -4.8128 -4.6492 -4.6492 -4.4800 -4.4800 -4.2934 -4.2934 -2.6555 -2.6555 -2.4693 -2.4693 -2.3701 -2.3701 -2.0859 -2.0859 -1.8684 -1.8684 -1.7125 -1.7125 -1.4775 -1.4775 -1.2472 -1.2472 -1.0223 -1.0223 -0.9248 -0.9248 -0.9054 -0.9054 -0.7638 -0.7638 -0.6919 -0.6919 -0.5786 -0.5786 4.6995 4.6995 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 0.9674 0.9674 0.8766 0.8766 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5755 ( 6334 PWs) bands (ev): -19.8649 -19.8649 -19.8031 -19.8031 -18.4013 -18.4013 -18.3984 -18.3984 -12.7112 -12.7112 -12.6199 -12.6199 -9.1170 -9.1170 -8.9282 -8.9282 -5.8221 -5.8221 -5.1474 -5.1474 -5.0226 -5.0226 -4.5566 -4.5566 -4.5445 -4.5445 -4.4362 -4.4362 -2.6177 -2.6177 -2.4491 -2.4491 -2.1749 -2.1749 -2.0213 -2.0213 -1.9717 -1.9717 -1.9278 -1.9278 -1.5596 -1.5596 -1.3815 -1.3815 -1.0372 -1.0372 -0.9640 -0.9640 -0.8782 -0.8782 -0.7792 -0.7792 -0.6296 -0.6296 -0.5207 -0.5207 4.6355 4.6355 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 0.4901 0.4901 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8632 ( 6332 PWs) bands (ev): -19.8475 -19.8475 -19.7903 -19.7903 -18.3955 -18.3955 -18.3930 -18.3930 -12.7075 -12.7075 -12.6078 -12.6078 -9.1388 -9.1388 -9.0909 -9.0909 -5.5982 -5.5982 -5.2054 -5.2054 -5.0970 -5.0970 -4.5905 -4.5905 -4.5134 -4.5134 -4.5119 -4.5119 -2.8066 -2.8066 -2.6856 -2.6856 -2.0057 -2.0057 -1.9920 -1.9920 -1.9432 -1.9432 -1.7347 -1.7347 -1.5919 -1.5919 -1.4642 -1.4642 -1.1254 -1.1254 -0.9683 -0.9683 -0.8459 -0.8459 -0.7836 -0.7836 -0.5996 -0.5996 -0.5144 -0.5144 4.5136 4.5136 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 0.9986 0.9986 0.0820 0.0820 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2719-0.0000 ( 6357 PWs) bands (ev): -19.9045 -19.9045 -19.8520 -19.8520 -18.4189 -18.4189 -18.4162 -18.4162 -12.7135 -12.7135 -12.6645 -12.6645 -8.8722 -8.8722 -8.6342 -8.6342 -6.0736 -6.0736 -5.0353 -5.0353 -4.7745 -4.7745 -4.7308 -4.7308 -4.3538 -4.3538 -4.2237 -4.2237 -2.9196 -2.9196 -2.6858 -2.6858 -2.4027 -2.4027 -2.2543 -2.2543 -1.7176 -1.7176 -1.4484 -1.4484 -1.2426 -1.2426 -1.2035 -1.2035 -1.0066 -1.0066 -0.9064 -0.9064 -0.8523 -0.8523 -0.7430 -0.7430 -0.7381 -0.7381 -0.6521 -0.6521 5.1818 5.1818 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 0.8846 0.8846 0.1255 0.1255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2719 0.2877 ( 6340 PWs) bands (ev): -19.8884 -19.8884 -19.8387 -19.8387 -18.4131 -18.4131 -18.4106 -18.4106 -12.7073 -12.7073 -12.6534 -12.6534 -8.9556 -8.9556 -8.7419 -8.7419 -5.9546 -5.9546 -5.0626 -5.0626 -4.8745 -4.8745 -4.7962 -4.7962 -4.4020 -4.4020 -4.2858 -4.2858 -2.6371 -2.6371 -2.4924 -2.4924 -2.4040 -2.4040 -2.2127 -2.2127 -1.7941 -1.7941 -1.6014 -1.6014 -1.5247 -1.5247 -1.2753 -1.2753 -0.9853 -0.9853 -0.8956 -0.8956 -0.8768 -0.8768 -0.7544 -0.7544 -0.7005 -0.7005 -0.6216 -0.6216 5.1539 5.1539 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 0.9996 0.9996 0.7755 0.7755 0.4641 0.4641 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2719 0.5755 ( 6344 PWs) bands (ev): -19.8556 -19.8556 -19.8118 -19.8118 -18.4016 -18.4016 -18.3996 -18.3996 -12.6957 -12.6957 -12.6310 -12.6310 -9.1031 -9.1031 -8.9712 -8.9712 -5.6623 -5.6623 -5.1421 -5.1421 -5.0662 -5.0662 -4.7411 -4.7411 -4.4924 -4.4924 -4.4133 -4.4133 -2.5880 -2.5880 -2.3240 -2.3240 -2.1310 -2.1310 -2.1162 -2.1162 -1.9804 -1.9804 -1.8747 -1.8747 -1.6543 -1.6543 -1.4519 -1.4519 -0.9905 -0.9905 -0.9607 -0.9607 -0.8926 -0.8926 -0.7502 -0.7502 -0.6521 -0.6521 -0.6207 -0.6207 4.9511 4.9511 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 0.9997 0.9997 0.9976 0.9976 0.7353 0.7353 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2719-0.8632 ( 6356 PWs) bands (ev): -19.8389 -19.8389 -19.7984 -19.7984 -18.3958 -18.3958 -18.3940 -18.3940 -12.6904 -12.6904 -12.6197 -12.6197 -9.1469 -9.1469 -9.1122 -9.1122 -5.4640 -5.4640 -5.1981 -5.1981 -5.1190 -5.1190 -4.7049 -4.7049 -4.5370 -4.5370 -4.4801 -4.4801 -2.6240 -2.6240 -2.5966 -2.5966 -2.0934 -2.0934 -1.9494 -1.9494 -1.9349 -1.9349 -1.8327 -1.8327 -1.6971 -1.6971 -1.5245 -1.5245 -1.0486 -1.0486 -0.9470 -0.9470 -0.9156 -0.9156 -0.7451 -0.7451 -0.6321 -0.6321 -0.6293 -0.6293 4.7652 4.7652 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 0.9934 0.9934 0.9378 0.9378 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5438 0.0000 ( 6340 PWs) bands (ev): -19.8779 -19.8779 -19.8779 -19.8779 -18.4185 -18.4185 -18.4185 -18.4185 -12.6874 -12.6874 -12.6874 -12.6874 -8.7688 -8.7688 -8.7688 -8.7688 -5.5544 -5.5544 -5.5544 -5.5544 -4.7891 -4.7891 -4.7891 -4.7891 -4.2543 -4.2543 -4.2543 -4.2543 -2.8206 -2.8206 -2.8206 -2.8206 -2.3829 -2.3829 -2.3829 -2.3829 -1.5764 -1.5764 -1.5764 -1.5764 -1.2350 -1.2350 -1.2350 -1.2350 -0.9059 -0.9059 -0.9059 -0.9059 -0.7679 -0.7679 -0.7679 -0.7679 -0.6789 -0.6789 -0.6789 -0.6789 6.0667 6.0667 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 0.8807 0.8807 0.8807 0.8807 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5438 0.2877 ( 6342 PWs) bands (ev): -19.8632 -19.8632 -19.8632 -19.8632 -18.4128 -18.4128 -18.4128 -18.4128 -12.6786 -12.6786 -12.6786 -12.6786 -8.8636 -8.8636 -8.8636 -8.8636 -5.4776 -5.4776 -5.4774 -5.4774 -4.9015 -4.9015 -4.9008 -4.9008 -4.3069 -4.3069 -4.3060 -4.3060 -2.5818 -2.5818 -2.5808 -2.5808 -2.3545 -2.3545 -2.3537 -2.3537 -1.6735 -1.6735 -1.6693 -1.6693 -1.3986 -1.3986 -1.3920 -1.3920 -0.9159 -0.9159 -0.9149 -0.9149 -0.7915 -0.7915 -0.7898 -0.7898 -0.6827 -0.6827 -0.6789 -0.6789 5.9435 5.9437 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 0.9389 0.9389 0.9346 0.9346 0.0016 0.0016 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5438 0.5755 ( 6356 PWs) bands (ev): -19.8334 -19.8334 -19.8334 -19.8334 -18.4013 -18.4013 -18.4013 -18.4013 -12.6611 -12.6611 -12.6611 -12.6611 -9.0514 -9.0514 -9.0514 -9.0514 -5.2946 -5.2946 -5.2945 -5.2945 -5.0446 -5.0446 -5.0437 -5.0437 -4.4123 -4.4123 -4.4112 -4.4112 -2.4383 -2.4383 -2.4369 -2.4369 -2.0825 -2.0825 -2.0811 -2.0811 -1.8498 -1.8498 -1.8431 -1.8431 -1.7121 -1.7121 -1.7045 -1.7045 -0.9687 -0.9687 -0.9683 -0.9683 -0.8172 -0.8172 -0.8156 -0.8156 -0.6746 -0.6746 -0.6712 -0.6712 5.4818 5.4820 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 0.9987 0.9987 0.9986 0.9986 0.0108 0.0108 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5438-0.8632 ( 6332 PWs) bands (ev): -19.8184 -19.8184 -19.8184 -19.8184 -18.3956 -18.3956 -18.3956 -18.3956 -12.6524 -12.6524 -12.6524 -12.6524 -9.1440 -9.1440 -9.1440 -9.1440 -5.1729 -5.1729 -5.1729 -5.1729 -5.1036 -5.1036 -5.1036 -5.1036 -4.4663 -4.4663 -4.4663 -4.4663 -2.4346 -2.4346 -2.4346 -2.4346 -2.0263 -2.0263 -2.0263 -2.0263 -1.9024 -1.9024 -1.9024 -1.9024 -1.7907 -1.7907 -1.7907 -1.7907 -0.9936 -0.9936 -0.9936 -0.9936 -0.8206 -0.8206 -0.8206 -0.8206 -0.6717 -0.6717 -0.6717 -0.6717 5.3256 5.3256 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 0.9998 0.9998 0.0138 0.0138 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1069-0.0000 ( 6357 PWs) bands (ev): -19.9045 -19.9045 -19.8520 -19.8520 -18.4189 -18.4189 -18.4162 -18.4162 -12.7135 -12.7135 -12.6645 -12.6645 -8.8722 -8.8722 -8.6342 -8.6342 -6.0736 -6.0736 -5.0353 -5.0353 -4.7745 -4.7745 -4.7308 -4.7308 -4.3538 -4.3538 -4.2237 -4.2237 -2.9196 -2.9196 -2.6858 -2.6858 -2.4027 -2.4027 -2.2543 -2.2543 -1.7176 -1.7176 -1.4484 -1.4484 -1.2426 -1.2426 -1.2035 -1.2035 -1.0066 -1.0066 -0.9064 -0.9064 -0.8523 -0.8523 -0.7430 -0.7430 -0.7381 -0.7381 -0.6521 -0.6521 5.1818 5.1818 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 0.8846 0.8846 0.1255 0.1255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1069 0.2877 ( 6340 PWs) bands (ev): -19.8884 -19.8884 -19.8387 -19.8387 -18.4131 -18.4131 -18.4106 -18.4106 -12.7073 -12.7073 -12.6534 -12.6534 -8.9556 -8.9556 -8.7419 -8.7419 -5.9546 -5.9546 -5.0626 -5.0626 -4.8745 -4.8745 -4.7962 -4.7962 -4.4020 -4.4020 -4.2858 -4.2858 -2.6371 -2.6371 -2.4924 -2.4924 -2.4040 -2.4040 -2.2127 -2.2127 -1.7941 -1.7941 -1.6014 -1.6014 -1.5247 -1.5247 -1.2753 -1.2753 -0.9853 -0.9853 -0.8956 -0.8956 -0.8768 -0.8768 -0.7544 -0.7544 -0.7005 -0.7005 -0.6216 -0.6216 5.1539 5.1539 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 0.9996 0.9996 0.7755 0.7755 0.4641 0.4641 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1069 0.5755 ( 6344 PWs) bands (ev): -19.8556 -19.8556 -19.8118 -19.8118 -18.4016 -18.4016 -18.3996 -18.3996 -12.6957 -12.6957 -12.6310 -12.6310 -9.1031 -9.1031 -8.9712 -8.9712 -5.6623 -5.6623 -5.1421 -5.1421 -5.0662 -5.0662 -4.7411 -4.7411 -4.4924 -4.4924 -4.4133 -4.4133 -2.5880 -2.5880 -2.3240 -2.3240 -2.1310 -2.1310 -2.1162 -2.1162 -1.9804 -1.9804 -1.8746 -1.8746 -1.6543 -1.6543 -1.4519 -1.4519 -0.9905 -0.9905 -0.9607 -0.9607 -0.8926 -0.8926 -0.7502 -0.7502 -0.6521 -0.6521 -0.6207 -0.6207 4.9511 4.9511 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 0.9997 0.9997 0.9976 0.9976 0.7353 0.7353 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1069-0.8632 ( 6356 PWs) bands (ev): -19.8389 -19.8389 -19.7984 -19.7984 -18.3958 -18.3958 -18.3940 -18.3940 -12.6904 -12.6904 -12.6197 -12.6197 -9.1469 -9.1469 -9.1122 -9.1122 -5.4640 -5.4640 -5.1981 -5.1981 -5.1190 -5.1190 -4.7049 -4.7049 -4.5370 -4.5370 -4.4801 -4.4801 -2.6240 -2.6240 -2.5966 -2.5966 -2.0934 -2.0934 -1.9494 -1.9494 -1.9349 -1.9349 -1.8327 -1.8327 -1.6971 -1.6971 -1.5245 -1.5245 -1.0486 -1.0486 -0.9470 -0.9470 -0.9156 -0.9156 -0.7451 -0.7451 -0.6321 -0.6321 -0.6293 -0.6293 4.7652 4.7652 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 0.9934 0.9934 0.9378 0.9378 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3788-0.0000 ( 6308 PWs) bands (ev): -19.8868 -19.8868 -19.8688 -19.8688 -18.4335 -18.4335 -18.4037 -18.4037 -12.6934 -12.6934 -12.6815 -12.6815 -8.7801 -8.7801 -8.7576 -8.7576 -5.5941 -5.5941 -5.5131 -5.5131 -4.8849 -4.8849 -4.6541 -4.6541 -4.3263 -4.3263 -4.2215 -4.2215 -2.8247 -2.8247 -2.7950 -2.7950 -2.4761 -2.4761 -2.3218 -2.3218 -1.7317 -1.7317 -1.3763 -1.3763 -1.2926 -1.2926 -1.1849 -1.1849 -0.8820 -0.8820 -0.8732 -0.8732 -0.8102 -0.8102 -0.7802 -0.7802 -0.7640 -0.7640 -0.6224 -0.6224 5.9753 5.9753 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 0.5595 0.5595 0.3994 0.3994 0.0065 0.0065 0.0007 0.0007 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3788 0.2877 ( 6339 PWs) bands (ev): -19.8715 -19.8715 -19.8547 -19.8547 -18.4267 -18.4267 -18.3991 -18.3991 -12.6849 -12.6849 -12.6723 -12.6723 -8.8759 -8.8759 -8.8514 -8.8514 -5.5078 -5.5078 -5.4472 -5.4472 -4.9933 -4.9933 -4.7768 -4.7768 -4.3639 -4.3639 -4.2801 -4.2801 -2.5595 -2.5595 -2.5297 -2.5297 -2.4789 -2.4789 -2.3080 -2.3080 -1.8186 -1.8186 -1.4844 -1.4844 -1.4397 -1.4397 -1.3952 -1.3952 -0.9127 -0.9127 -0.8744 -0.8744 -0.8062 -0.8062 -0.7413 -0.7413 -0.7352 -0.7352 -0.6930 -0.6930 5.9079 5.9082 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 0.9239 0.9239 0.4210 0.4210 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3788 0.5755 ( 6351 PWs) bands (ev): -19.8405 -19.8405 -19.8263 -19.8263 -18.4126 -18.4126 -18.3901 -18.3901 -12.6683 -12.6683 -12.6538 -12.6538 -9.0671 -9.0671 -9.0359 -9.0359 -5.3261 -5.3261 -5.2798 -5.2798 -5.1087 -5.1087 -4.9406 -4.9406 -4.4404 -4.4404 -4.3989 -4.3989 -2.5432 -2.5432 -2.2463 -2.2463 -2.1665 -2.1665 -2.1312 -2.1312 -1.9211 -1.9211 -1.8569 -1.8569 -1.7225 -1.7225 -1.5413 -1.5413 -0.9819 -0.9819 -0.9660 -0.9660 -0.8324 -0.8324 -0.8033 -0.8033 -0.7119 -0.7119 -0.6434 -0.6434 5.4400 5.4402 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 0.9995 0.9995 0.9984 0.9984 0.0323 0.0323 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3788-0.8632 ( 6358 PWs) bands (ev): -19.8247 -19.8247 -19.8120 -19.8120 -18.4053 -18.4053 -18.3859 -18.3859 -12.6603 -12.6603 -12.6445 -12.6445 -9.1620 -9.1620 -9.1262 -9.1262 -5.2737 -5.2737 -5.1299 -5.1299 -5.1088 -5.1088 -5.0223 -5.0223 -4.4727 -4.4727 -4.4653 -4.4653 -2.5972 -2.5972 -2.2053 -2.2053 -2.2005 -2.2005 -2.0840 -2.0840 -1.9460 -1.9460 -1.8602 -1.8602 -1.7456 -1.7456 -1.5821 -1.5821 -1.1085 -1.1085 -1.0137 -1.0137 -0.8557 -0.8557 -0.7925 -0.7925 -0.7052 -0.7052 -0.5951 -0.5951 5.3077 5.3107 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 0.1551 0.1551 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4369 0.0000 ( 6327 PWs) bands (ev): -19.8908 -19.8908 -19.8637 -19.8637 -18.4393 -18.4393 -18.3999 -18.3999 -12.7019 -12.7019 -12.6699 -12.6699 -8.8588 -8.8588 -8.6523 -8.6523 -6.0105 -6.0105 -5.0675 -5.0675 -4.9319 -4.9319 -4.6763 -4.6763 -4.2361 -4.2361 -4.2341 -4.2341 -2.9297 -2.9297 -2.7354 -2.7354 -2.6057 -2.6057 -2.2797 -2.2797 -1.6602 -1.6602 -1.4435 -1.4435 -1.3303 -1.3303 -1.1193 -1.1193 -0.9125 -0.9125 -0.9011 -0.9011 -0.8105 -0.8105 -0.7271 -0.7271 -0.6897 -0.6897 -0.5471 -0.5471 5.3147 5.3147 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 0.9228 0.9228 0.8385 0.8385 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4369 0.2877 ( 6347 PWs) bands (ev): -19.8756 -19.8756 -19.8496 -19.8496 -18.4320 -18.4320 -18.3955 -18.3955 -12.6947 -12.6947 -12.6586 -12.6586 -8.9485 -8.9485 -8.7642 -8.7642 -5.9097 -5.9097 -5.1639 -5.1639 -4.9068 -4.9068 -4.7464 -4.7464 -4.3004 -4.3004 -4.2638 -4.2638 -2.6895 -2.6895 -2.5716 -2.5716 -2.4624 -2.4624 -2.2684 -2.2684 -1.7836 -1.7836 -1.6350 -1.6350 -1.4953 -1.4953 -1.1970 -1.1970 -0.8903 -0.8903 -0.8692 -0.8692 -0.8518 -0.8518 -0.7385 -0.7385 -0.7069 -0.7069 -0.6435 -0.6435 5.2860 5.2860 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 0.7001 0.7001 0.3312 0.3312 0.1219 0.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4369 0.5755 ( 6354 PWs) bands (ev): -19.8448 -19.8448 -19.8211 -19.8211 -18.4169 -18.4169 -18.3872 -18.3872 -12.6804 -12.6804 -12.6359 -12.6359 -9.1107 -9.1107 -9.0015 -9.0015 -5.6621 -5.6621 -5.2573 -5.2573 -4.9537 -4.9537 -4.7357 -4.7357 -4.4083 -4.4083 -4.3482 -4.3482 -2.5043 -2.5043 -2.3258 -2.3258 -2.2714 -2.2714 -2.1166 -2.1166 -1.9875 -1.9875 -1.9424 -1.9424 -1.6017 -1.6017 -1.4990 -1.4990 -0.9925 -0.9925 -0.9027 -0.9027 -0.8689 -0.8689 -0.7621 -0.7621 -0.7274 -0.7274 -0.6743 -0.6743 5.0440 5.0440 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 0.8533 0.8533 0.3272 0.3272 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4369-0.8632 ( 6342 PWs) bands (ev): -19.8293 -19.8293 -19.8067 -19.8067 -18.4091 -18.4091 -18.3834 -18.3834 -12.6734 -12.6734 -12.6245 -12.6245 -9.1613 -9.1613 -9.1475 -9.1475 -5.4971 -5.4971 -5.2692 -5.2692 -5.0212 -5.0212 -4.6876 -4.6876 -4.4607 -4.4607 -4.3945 -4.3945 -2.4526 -2.4526 -2.3878 -2.3878 -2.2848 -2.2848 -2.1048 -2.1048 -1.9833 -1.9833 -1.8935 -1.8935 -1.7009 -1.7009 -1.6027 -1.6027 -1.0300 -1.0300 -0.9497 -0.9497 -0.8510 -0.8510 -0.7850 -0.7850 -0.7495 -0.7495 -0.6407 -0.6407 4.8490 4.8490 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 0.9946 0.9946 0.1154 0.1154 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1650-0.0000 ( 6352 PWs) bands (ev): -19.9058 -19.9058 -19.8496 -19.8496 -18.4315 -18.4315 -18.4055 -18.4055 -12.7161 -12.7161 -12.6589 -12.6589 -8.8996 -8.8996 -8.5783 -8.5783 -6.2472 -6.2472 -4.8719 -4.8719 -4.8440 -4.8440 -4.6860 -4.6860 -4.2876 -4.2876 -4.2174 -4.2174 -2.9782 -2.9782 -2.6630 -2.6630 -2.5604 -2.5604 -2.2093 -2.2093 -1.5976 -1.5976 -1.5447 -1.5447 -1.3077 -1.3077 -1.0903 -1.0903 -0.9991 -0.9991 -0.9543 -0.9543 -0.8278 -0.8278 -0.7558 -0.7558 -0.6810 -0.6810 -0.5616 -0.5616 4.7654 4.7654 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 0.9962 0.9962 0.0232 0.0232 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1650 0.2877 ( 6350 PWs) bands (ev): -19.8898 -19.8898 -19.8363 -19.8363 -18.4248 -18.4248 -18.4008 -18.4008 -12.7102 -12.7102 -12.6466 -12.6466 -8.9837 -8.9837 -8.6982 -8.6982 -6.1226 -6.1226 -5.0690 -5.0690 -4.8620 -4.8620 -4.6325 -4.6325 -4.3435 -4.3435 -4.2671 -4.2671 -2.7101 -2.7101 -2.5630 -2.5630 -2.4112 -2.4112 -2.1950 -2.1950 -1.6807 -1.6807 -1.6692 -1.6692 -1.6501 -1.6501 -1.1349 -1.1349 -1.0073 -1.0073 -0.9097 -0.9097 -0.8491 -0.8491 -0.7646 -0.7646 -0.6771 -0.6771 -0.5812 -0.5812 4.7955 4.7955 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 0.9069 0.9069 0.1020 0.1020 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1650 0.5755 ( 6338 PWs) bands (ev): -19.8572 -19.8572 -19.8095 -19.8095 -18.4111 -18.4111 -18.3915 -18.3915 -12.6991 -12.6991 -12.6218 -12.6218 -9.1265 -9.1265 -8.9568 -8.9568 -5.8206 -5.8206 -5.1957 -5.1957 -5.0090 -5.0090 -4.5359 -4.5359 -4.4541 -4.4541 -4.3706 -4.3706 -2.6011 -2.6011 -2.3207 -2.3207 -2.2815 -2.2815 -2.0777 -2.0777 -2.0352 -2.0352 -1.8343 -1.8343 -1.7269 -1.7269 -1.3804 -1.3804 -0.9991 -0.9991 -0.8977 -0.8977 -0.8573 -0.8573 -0.7942 -0.7942 -0.6786 -0.6786 -0.6125 -0.6125 4.7354 4.7354 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 0.8020 0.8020 0.1711 0.1711 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1650-0.8632 ( 6350 PWs) bands (ev): -19.8406 -19.8406 -19.7960 -19.7960 -18.4040 -18.4040 -18.3871 -18.3871 -12.6940 -12.6940 -12.6093 -12.6093 -9.1475 -9.1475 -9.1323 -9.1323 -5.6245 -5.6245 -5.2075 -5.2075 -5.0842 -5.0842 -4.5147 -4.5147 -4.5039 -4.5039 -4.4234 -4.4234 -2.6659 -2.6659 -2.5448 -2.5448 -2.1057 -2.1057 -2.0737 -2.0737 -1.9564 -1.9564 -1.9017 -1.9017 -1.6945 -1.6945 -1.4907 -1.4907 -0.9582 -0.9582 -0.8886 -0.8886 -0.8775 -0.8775 -0.8107 -0.8107 -0.7320 -0.7320 -0.5964 -0.5964 4.5940 4.5940 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 0.9971 0.9971 0.6733 0.6733 0.4779 0.4779 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2138 0.0000 ( 6340 PWs) bands (ev): -19.8779 -19.8779 -19.8779 -19.8779 -18.4185 -18.4185 -18.4185 -18.4185 -12.6874 -12.6874 -12.6874 -12.6874 -8.7688 -8.7688 -8.7688 -8.7688 -5.5544 -5.5544 -5.5544 -5.5544 -4.7891 -4.7891 -4.7891 -4.7891 -4.2543 -4.2543 -4.2543 -4.2543 -2.8206 -2.8206 -2.8206 -2.8206 -2.3829 -2.3829 -2.3829 -2.3829 -1.5764 -1.5764 -1.5764 -1.5764 -1.2350 -1.2350 -1.2350 -1.2350 -0.9059 -0.9059 -0.9059 -0.9059 -0.7679 -0.7679 -0.7679 -0.7679 -0.6789 -0.6789 -0.6789 -0.6789 6.0667 6.0667 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 0.8807 0.8807 0.8807 0.8807 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2138 0.2877 ( 6342 PWs) bands (ev): -19.8632 -19.8632 -19.8632 -19.8632 -18.4128 -18.4128 -18.4128 -18.4128 -12.6786 -12.6786 -12.6786 -12.6786 -8.8636 -8.8636 -8.8636 -8.8636 -5.4776 -5.4776 -5.4774 -5.4774 -4.9015 -4.9015 -4.9008 -4.9008 -4.3069 -4.3069 -4.3060 -4.3060 -2.5818 -2.5818 -2.5808 -2.5808 -2.3545 -2.3545 -2.3537 -2.3537 -1.6735 -1.6735 -1.6693 -1.6693 -1.3986 -1.3986 -1.3920 -1.3920 -0.9159 -0.9159 -0.9149 -0.9149 -0.7915 -0.7915 -0.7898 -0.7898 -0.6827 -0.6827 -0.6789 -0.6789 5.9435 5.9440 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 0.9389 0.9389 0.9346 0.9346 0.0016 0.0016 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2138 0.5755 ( 6356 PWs) bands (ev): -19.8334 -19.8334 -19.8334 -19.8334 -18.4013 -18.4013 -18.4013 -18.4013 -12.6611 -12.6611 -12.6611 -12.6611 -9.0514 -9.0514 -9.0514 -9.0514 -5.2946 -5.2946 -5.2945 -5.2945 -5.0446 -5.0446 -5.0437 -5.0437 -4.4123 -4.4123 -4.4112 -4.4112 -2.4383 -2.4383 -2.4369 -2.4369 -2.0825 -2.0825 -2.0811 -2.0811 -1.8498 -1.8498 -1.8431 -1.8431 -1.7121 -1.7121 -1.7045 -1.7045 -0.9687 -0.9687 -0.9683 -0.9683 -0.8172 -0.8172 -0.8156 -0.8156 -0.6746 -0.6746 -0.6712 -0.6712 5.4818 5.4819 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 0.9987 0.9987 0.9986 0.9986 0.0108 0.0108 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2138-0.8632 ( 6332 PWs) bands (ev): -19.8184 -19.8184 -19.8184 -19.8184 -18.3956 -18.3956 -18.3956 -18.3956 -12.6524 -12.6524 -12.6524 -12.6524 -9.1440 -9.1440 -9.1440 -9.1440 -5.1729 -5.1729 -5.1729 -5.1729 -5.1036 -5.1036 -5.1036 -5.1036 -4.4663 -4.4663 -4.4663 -4.4663 -2.4346 -2.4346 -2.4346 -2.4346 -2.0263 -2.0263 -2.0263 -2.0263 -1.9024 -1.9024 -1.9024 -1.9024 -1.7907 -1.7907 -1.7907 -1.7907 -0.9936 -0.9936 -0.9936 -0.9936 -0.8206 -0.8206 -0.8206 -0.8206 -0.6717 -0.6717 -0.6717 -0.6717 5.3256 5.3256 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 0.9998 0.9998 0.0138 0.0138 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0581 0.0000 ( 6327 PWs) bands (ev): -19.8908 -19.8908 -19.8637 -19.8637 -18.4393 -18.4393 -18.3999 -18.3999 -12.7019 -12.7019 -12.6699 -12.6699 -8.8588 -8.8588 -8.6523 -8.6523 -6.0105 -6.0105 -5.0675 -5.0675 -4.9319 -4.9319 -4.6763 -4.6763 -4.2361 -4.2361 -4.2341 -4.2341 -2.9297 -2.9297 -2.7354 -2.7354 -2.6057 -2.6057 -2.2797 -2.2797 -1.6602 -1.6602 -1.4435 -1.4435 -1.3303 -1.3303 -1.1193 -1.1193 -0.9125 -0.9125 -0.9011 -0.9011 -0.8105 -0.8105 -0.7271 -0.7271 -0.6897 -0.6897 -0.5471 -0.5471 5.3147 5.3147 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 0.9228 0.9228 0.8385 0.8385 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0581 0.2877 ( 6347 PWs) bands (ev): -19.8756 -19.8756 -19.8496 -19.8496 -18.4320 -18.4320 -18.3955 -18.3955 -12.6947 -12.6947 -12.6586 -12.6586 -8.9485 -8.9485 -8.7642 -8.7642 -5.9097 -5.9097 -5.1639 -5.1639 -4.9068 -4.9068 -4.7464 -4.7464 -4.3004 -4.3004 -4.2638 -4.2638 -2.6895 -2.6895 -2.5716 -2.5716 -2.4624 -2.4624 -2.2684 -2.2684 -1.7836 -1.7836 -1.6350 -1.6350 -1.4953 -1.4953 -1.1970 -1.1970 -0.8903 -0.8903 -0.8692 -0.8692 -0.8518 -0.8518 -0.7385 -0.7385 -0.7069 -0.7069 -0.6435 -0.6435 5.2860 5.2860 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 0.7001 0.7001 0.3312 0.3312 0.1219 0.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0581 0.5755 ( 6354 PWs) bands (ev): -19.8448 -19.8448 -19.8211 -19.8211 -18.4169 -18.4169 -18.3872 -18.3872 -12.6804 -12.6804 -12.6359 -12.6359 -9.1107 -9.1107 -9.0015 -9.0015 -5.6621 -5.6621 -5.2573 -5.2573 -4.9537 -4.9537 -4.7357 -4.7357 -4.4083 -4.4083 -4.3482 -4.3482 -2.5043 -2.5043 -2.3258 -2.3258 -2.2714 -2.2714 -2.1166 -2.1166 -1.9875 -1.9875 -1.9424 -1.9424 -1.6017 -1.6017 -1.4990 -1.4990 -0.9925 -0.9925 -0.9027 -0.9027 -0.8689 -0.8689 -0.7621 -0.7621 -0.7274 -0.7274 -0.6743 -0.6743 5.0440 5.0440 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 0.8533 0.8533 0.3272 0.3272 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0581-0.8632 ( 6342 PWs) bands (ev): -19.8293 -19.8293 -19.8067 -19.8067 -18.4091 -18.4091 -18.3834 -18.3834 -12.6734 -12.6734 -12.6245 -12.6245 -9.1613 -9.1613 -9.1475 -9.1475 -5.4971 -5.4971 -5.2692 -5.2692 -5.0212 -5.0212 -4.6876 -4.6876 -4.4607 -4.4607 -4.3945 -4.3945 -2.4526 -2.4526 -2.3878 -2.3878 -2.2848 -2.2848 -2.1048 -2.1048 -1.9833 -1.9833 -1.8935 -1.8935 -1.7009 -1.7009 -1.6027 -1.6027 -1.0300 -1.0300 -0.9497 -0.9497 -0.8510 -0.8510 -0.7850 -0.7850 -0.7495 -0.7495 -0.6407 -0.6407 4.8490 4.8490 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 0.9946 0.9946 0.1154 0.1154 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7576 0.0000 ( 6352 PWs) bands (ev): -19.8957 -19.8957 -19.8575 -19.8575 -18.4486 -18.4486 -18.3928 -18.3928 -12.7069 -12.7069 -12.6619 -12.6619 -8.8911 -8.8911 -8.5917 -8.5917 -6.2009 -6.2009 -4.9943 -4.9943 -4.8267 -4.8267 -4.6666 -4.6666 -4.2202 -4.2202 -4.2057 -4.2057 -2.9911 -2.9911 -2.7171 -2.7171 -2.7010 -2.7010 -2.2786 -2.2786 -1.6941 -1.6941 -1.3662 -1.3662 -1.3643 -1.3643 -1.0368 -1.0368 -1.0085 -1.0085 -0.8829 -0.8829 -0.8121 -0.8121 -0.6765 -0.6765 -0.6318 -0.6318 -0.4891 -0.4891 4.8937 4.8937 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 0.5763 0.5763 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7576 0.2877 ( 6338 PWs) bands (ev): -19.8804 -19.8804 -19.8437 -19.8437 -18.4405 -18.4405 -18.3889 -18.3889 -12.7002 -12.7002 -12.6492 -12.6492 -8.9809 -8.9809 -8.7166 -8.7166 -6.0882 -6.0882 -5.1827 -5.1827 -4.8064 -4.8064 -4.6150 -4.6150 -4.2870 -4.2870 -4.2264 -4.2264 -2.7607 -2.7607 -2.6520 -2.6520 -2.4337 -2.4337 -2.2592 -2.2592 -1.8455 -1.8455 -1.7257 -1.7257 -1.4281 -1.4281 -1.0398 -1.0398 -0.9406 -0.9406 -0.8755 -0.8755 -0.8127 -0.8127 -0.7223 -0.7223 -0.6801 -0.6801 -0.6595 -0.6595 4.9202 4.9202 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 0.9895 0.9895 0.4408 0.4408 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7576 0.5755 ( 6360 PWs) bands (ev): -19.8493 -19.8493 -19.8158 -19.8158 -18.4239 -18.4239 -18.3818 -18.3818 -12.6869 -12.6869 -12.6237 -12.6237 -9.1378 -9.1378 -8.9837 -8.9837 -5.8194 -5.8194 -5.2969 -5.2969 -4.8924 -4.8924 -4.5253 -4.5253 -4.3891 -4.3891 -4.3006 -4.3006 -2.4940 -2.4940 -2.3928 -2.3928 -2.2371 -2.2371 -2.2082 -2.2082 -2.1129 -2.1129 -2.0245 -2.0245 -1.5346 -1.5346 -1.3137 -1.3137 -1.0234 -1.0234 -0.8500 -0.8500 -0.8272 -0.8272 -0.8177 -0.8177 -0.7384 -0.7384 -0.7217 -0.7217 4.8435 4.8435 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 0.1080 0.1080 0.0222 0.0222 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7576-0.8632 ( 6384 PWs) bands (ev): -19.8336 -19.8336 -19.8017 -19.8017 -18.4151 -18.4151 -18.3787 -18.3787 -12.6802 -12.6802 -12.6107 -12.6107 -9.1734 -9.1734 -9.1560 -9.1560 -5.6498 -5.6498 -5.3026 -5.3026 -4.9400 -4.9400 -4.5012 -4.5012 -4.4356 -4.4356 -4.3424 -4.3424 -2.4116 -2.4116 -2.3739 -2.3739 -2.2643 -2.2643 -2.2597 -2.2597 -2.2344 -2.2344 -1.8845 -1.8845 -1.5811 -1.5811 -1.5573 -1.5573 -0.9281 -0.9281 -0.8704 -0.8704 -0.8460 -0.8460 -0.8382 -0.8382 -0.7569 -0.7569 -0.7490 -0.7490 4.6740 4.6740 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 0.9742 0.9742 0.3525 0.3525 0.0828 0.0828 0.0486 0.0486 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 k = 0.0000-0.2719 0.2877 ( 6340 PWs) bands (ev): -19.8884 -19.8884 -19.8387 -19.8387 -18.4131 -18.4131 -18.4106 -18.4106 -12.7073 -12.7073 -12.6534 -12.6534 -8.9556 -8.9556 -8.7419 -8.7419 -5.9546 -5.9546 -5.0626 -5.0626 -4.8745 -4.8745 -4.7962 -4.7962 -4.4020 -4.4020 -4.2858 -4.2858 -2.6371 -2.6371 -2.4924 -2.4924 -2.4040 -2.4040 -2.2127 -2.2127 -1.7941 -1.7941 -1.6014 -1.6014 -1.5247 -1.5247 -1.2753 -1.2753 -0.9853 -0.9853 -0.8956 -0.8956 -0.8768 -0.8768 -0.7544 -0.7544 -0.7005 -0.7005 -0.6216 -0.6216 5.1539 5.1539 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 0.9996 0.9996 0.7755 0.7755 0.4641 0.4641 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2719 0.5755 ( 6344 PWs) bands (ev): -19.8556 -19.8556 -19.8118 -19.8118 -18.4016 -18.4016 -18.3996 -18.3996 -12.6957 -12.6957 -12.6310 -12.6310 -9.1031 -9.1031 -8.9712 -8.9712 -5.6623 -5.6623 -5.1421 -5.1421 -5.0662 -5.0662 -4.7411 -4.7411 -4.4924 -4.4924 -4.4133 -4.4133 -2.5880 -2.5880 -2.3240 -2.3240 -2.1310 -2.1310 -2.1162 -2.1162 -1.9804 -1.9804 -1.8746 -1.8746 -1.6543 -1.6543 -1.4519 -1.4519 -0.9905 -0.9905 -0.9607 -0.9607 -0.8926 -0.8926 -0.7502 -0.7502 -0.6521 -0.6521 -0.6207 -0.6207 4.9511 4.9511 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 0.9997 0.9997 0.9976 0.9976 0.7353 0.7353 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1069 0.2877 ( 6340 PWs) bands (ev): -19.8884 -19.8884 -19.8387 -19.8387 -18.4131 -18.4131 -18.4106 -18.4106 -12.7073 -12.7073 -12.6534 -12.6534 -8.9556 -8.9556 -8.7419 -8.7419 -5.9546 -5.9546 -5.0626 -5.0626 -4.8745 -4.8745 -4.7962 -4.7962 -4.4020 -4.4020 -4.2858 -4.2858 -2.6371 -2.6371 -2.4924 -2.4924 -2.4040 -2.4040 -2.2127 -2.2127 -1.7941 -1.7941 -1.6014 -1.6014 -1.5247 -1.5247 -1.2753 -1.2753 -0.9853 -0.9853 -0.8956 -0.8956 -0.8768 -0.8768 -0.7544 -0.7544 -0.7005 -0.7005 -0.6216 -0.6216 5.1539 5.1539 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 0.9996 0.9996 0.7755 0.7755 0.4641 0.4641 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1069 0.5755 ( 6344 PWs) bands (ev): -19.8556 -19.8556 -19.8118 -19.8118 -18.4016 -18.4016 -18.3996 -18.3996 -12.6957 -12.6957 -12.6310 -12.6310 -9.1031 -9.1031 -8.9712 -8.9712 -5.6623 -5.6623 -5.1421 -5.1421 -5.0662 -5.0662 -4.7411 -4.7411 -4.4924 -4.4924 -4.4133 -4.4133 -2.5880 -2.5880 -2.3240 -2.3240 -2.1310 -2.1310 -2.1162 -2.1162 -1.9804 -1.9804 -1.8747 -1.8747 -1.6543 -1.6543 -1.4519 -1.4519 -0.9905 -0.9905 -0.9607 -0.9607 -0.8926 -0.8926 -0.7502 -0.7502 -0.6521 -0.6521 -0.6207 -0.6207 4.9511 4.9511 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 0.9997 0.9997 0.9976 0.9976 0.7353 0.7353 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.3788 0.2877 ( 6339 PWs) bands (ev): -19.8715 -19.8715 -19.8547 -19.8547 -18.4267 -18.4267 -18.3991 -18.3991 -12.6849 -12.6849 -12.6723 -12.6723 -8.8759 -8.8759 -8.8514 -8.8514 -5.5078 -5.5078 -5.4472 -5.4472 -4.9933 -4.9933 -4.7768 -4.7768 -4.3639 -4.3639 -4.2801 -4.2801 -2.5595 -2.5595 -2.5297 -2.5297 -2.4789 -2.4789 -2.3080 -2.3080 -1.8186 -1.8186 -1.4844 -1.4844 -1.4397 -1.4397 -1.3952 -1.3952 -0.9127 -0.9127 -0.8744 -0.8744 -0.8062 -0.8062 -0.7413 -0.7413 -0.7352 -0.7352 -0.6930 -0.6930 5.9079 5.9079 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 0.9239 0.9239 0.4210 0.4210 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.3788 0.5755 ( 6351 PWs) bands (ev): -19.8405 -19.8405 -19.8263 -19.8263 -18.4126 -18.4126 -18.3901 -18.3901 -12.6683 -12.6683 -12.6538 -12.6538 -9.0671 -9.0671 -9.0359 -9.0359 -5.3261 -5.3261 -5.2798 -5.2798 -5.1087 -5.1087 -4.9406 -4.9406 -4.4404 -4.4404 -4.3989 -4.3989 -2.5432 -2.5432 -2.2463 -2.2463 -2.1665 -2.1665 -2.1312 -2.1312 -1.9211 -1.9211 -1.8569 -1.8569 -1.7225 -1.7225 -1.5413 -1.5413 -0.9819 -0.9819 -0.9660 -0.9660 -0.8324 -0.8324 -0.8033 -0.8033 -0.7119 -0.7119 -0.6434 -0.6434 5.4399 5.4402 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 0.9995 0.9995 0.9984 0.9984 0.0323 0.0323 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4369 0.2877 ( 6347 PWs) bands (ev): -19.8756 -19.8756 -19.8496 -19.8496 -18.4320 -18.4320 -18.3955 -18.3955 -12.6947 -12.6947 -12.6586 -12.6586 -8.9485 -8.9485 -8.7642 -8.7642 -5.9097 -5.9097 -5.1639 -5.1639 -4.9068 -4.9068 -4.7464 -4.7464 -4.3004 -4.3004 -4.2638 -4.2638 -2.6895 -2.6895 -2.5716 -2.5716 -2.4624 -2.4624 -2.2684 -2.2684 -1.7836 -1.7836 -1.6350 -1.6350 -1.4953 -1.4953 -1.1970 -1.1970 -0.8903 -0.8903 -0.8692 -0.8692 -0.8518 -0.8518 -0.7385 -0.7385 -0.7069 -0.7069 -0.6435 -0.6435 5.2860 5.2860 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 0.7001 0.7001 0.3312 0.3312 0.1219 0.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4369 0.5755 ( 6354 PWs) bands (ev): -19.8448 -19.8448 -19.8211 -19.8211 -18.4169 -18.4169 -18.3872 -18.3872 -12.6804 -12.6804 -12.6359 -12.6359 -9.1107 -9.1107 -9.0015 -9.0015 -5.6621 -5.6621 -5.2573 -5.2573 -4.9537 -4.9537 -4.7357 -4.7357 -4.4083 -4.4083 -4.3482 -4.3482 -2.5043 -2.5043 -2.3258 -2.3258 -2.2714 -2.2714 -2.1166 -2.1166 -1.9875 -1.9875 -1.9424 -1.9424 -1.6017 -1.6017 -1.4990 -1.4990 -0.9925 -0.9925 -0.9027 -0.9027 -0.8689 -0.8689 -0.7621 -0.7621 -0.7274 -0.7274 -0.6743 -0.6743 5.0440 5.0440 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 0.8533 0.8533 0.3272 0.3272 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1650 0.2877 ( 6350 PWs) bands (ev): -19.8898 -19.8898 -19.8363 -19.8363 -18.4248 -18.4248 -18.4008 -18.4008 -12.7102 -12.7102 -12.6466 -12.6466 -8.9837 -8.9837 -8.6982 -8.6982 -6.1226 -6.1226 -5.0690 -5.0690 -4.8620 -4.8620 -4.6325 -4.6325 -4.3435 -4.3435 -4.2671 -4.2671 -2.7101 -2.7101 -2.5630 -2.5630 -2.4112 -2.4112 -2.1950 -2.1950 -1.6807 -1.6807 -1.6692 -1.6692 -1.6501 -1.6501 -1.1349 -1.1349 -1.0073 -1.0073 -0.9097 -0.9097 -0.8491 -0.8491 -0.7646 -0.7646 -0.6771 -0.6771 -0.5812 -0.5812 4.7955 4.7955 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 0.9069 0.9069 0.1020 0.1020 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1650 0.5755 ( 6338 PWs) bands (ev): -19.8572 -19.8572 -19.8095 -19.8095 -18.4111 -18.4111 -18.3915 -18.3915 -12.6991 -12.6991 -12.6218 -12.6218 -9.1265 -9.1265 -8.9568 -8.9568 -5.8206 -5.8206 -5.1957 -5.1957 -5.0090 -5.0090 -4.5359 -4.5359 -4.4541 -4.4541 -4.3706 -4.3706 -2.6011 -2.6011 -2.3207 -2.3207 -2.2815 -2.2815 -2.0777 -2.0777 -2.0352 -2.0352 -1.8343 -1.8343 -1.7269 -1.7269 -1.3804 -1.3804 -0.9991 -0.9991 -0.8977 -0.8977 -0.8573 -0.8573 -0.7942 -0.7942 -0.6786 -0.6786 -0.6125 -0.6125 4.7354 4.7354 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 0.8020 0.8020 0.1711 0.1711 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0581 0.2877 ( 6347 PWs) bands (ev): -19.8756 -19.8756 -19.8496 -19.8496 -18.4320 -18.4320 -18.3955 -18.3955 -12.6947 -12.6947 -12.6586 -12.6586 -8.9485 -8.9485 -8.7642 -8.7642 -5.9097 -5.9097 -5.1639 -5.1639 -4.9068 -4.9068 -4.7464 -4.7464 -4.3004 -4.3004 -4.2638 -4.2638 -2.6895 -2.6895 -2.5716 -2.5716 -2.4624 -2.4624 -2.2684 -2.2684 -1.7836 -1.7836 -1.6350 -1.6350 -1.4953 -1.4953 -1.1970 -1.1970 -0.8903 -0.8903 -0.8692 -0.8692 -0.8518 -0.8518 -0.7385 -0.7385 -0.7069 -0.7069 -0.6435 -0.6435 5.2860 5.2860 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 0.7001 0.7001 0.3312 0.3312 0.1219 0.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0581 0.5755 ( 6354 PWs) bands (ev): -19.8448 -19.8448 -19.8211 -19.8211 -18.4169 -18.4169 -18.3872 -18.3872 -12.6804 -12.6804 -12.6359 -12.6359 -9.1107 -9.1107 -9.0015 -9.0015 -5.6621 -5.6621 -5.2573 -5.2573 -4.9537 -4.9537 -4.7357 -4.7357 -4.4083 -4.4083 -4.3482 -4.3482 -2.5043 -2.5043 -2.3258 -2.3258 -2.2714 -2.2714 -2.1166 -2.1166 -1.9875 -1.9875 -1.9424 -1.9424 -1.6017 -1.6017 -1.4990 -1.4990 -0.9925 -0.9925 -0.9027 -0.9027 -0.8689 -0.8689 -0.7621 -0.7621 -0.7274 -0.7274 -0.6743 -0.6743 5.0440 5.0440 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 0.8533 0.8533 0.3272 0.3272 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.8787 ev ! total energy = -202.02649232 Ry Harris-Foulkes estimate = -202.02649233 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.92339181 Ry hartree contribution = 69.64468724 Ry xc contribution = -51.23335629 Ry ewald contribution = -117.51287836 Ry smearing contrib. (-TS) = -0.00155310 Ry convergence has been achieved in 23 iterations Writing output data file PH2NO2.save init_run : 2.78s CPU 2.92s WALL ( 1 calls) electrons : 167.86s CPU 170.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.37s CPU 2.42s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 141.36s CPU 143.37s WALL ( 23 calls) sum_band : 24.52s CPU 24.76s WALL ( 23 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 24 calls) v_h : 0.02s CPU 0.01s WALL ( 24 calls) v_xc : 0.16s CPU 0.17s WALL ( 24 calls) newd : 1.62s CPU 1.64s WALL ( 24 calls) mix_rho : 0.14s CPU 0.14s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.74s WALL ( 2444 calls) cegterg : 134.60s CPU 136.07s WALL ( 1196 calls) Called by sum_band: sum_band:bec : 3.45s CPU 3.40s WALL ( 1196 calls) addusdens : 1.39s CPU 1.40s WALL ( 23 calls) Called by *egterg: h_psi : 87.69s CPU 88.72s WALL ( 4360 calls) s_psi : 6.80s CPU 6.79s WALL ( 4360 calls) g_psi : 0.20s CPU 0.23s WALL ( 3112 calls) cdiaghg : 26.38s CPU 26.62s WALL ( 4308 calls) cegterg:over : 4.95s CPU 4.91s WALL ( 3112 calls) cegterg:upda : 3.92s CPU 4.09s WALL ( 3112 calls) cegterg:last : 1.56s CPU 1.51s WALL ( 1196 calls) cdiaghg:chol : 1.53s CPU 1.60s WALL ( 4308 calls) cdiaghg:inve : 1.02s CPU 0.96s WALL ( 4308 calls) cdiaghg:para : 1.68s CPU 1.61s WALL ( 8616 calls) Called by h_psi: h_psi:vloc : 74.94s CPU 75.99s WALL ( 4360 calls) h_psi:vnl : 12.24s CPU 12.29s WALL ( 4360 calls) add_vuspsi : 5.79s CPU 5.86s WALL ( 4360 calls) General routines calbec : 8.77s CPU 8.85s WALL ( 5556 calls) fft : 0.35s CPU 0.36s WALL ( 728 calls) ffts : 0.03s CPU 0.04s WALL ( 188 calls) fftw : 82.35s CPU 83.29s WALL ( 844120 calls) interpolate : 0.12s CPU 0.14s WALL ( 188 calls) Parallel routines fft_scatter : 31.30s CPU 31.88s WALL ( 845036 calls) PWSCF : 2m55.38s CPU 2m59.51s WALL This run was terminated on: 19:11:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=