Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 19 5 1709 528 85 Max 42 20 6 1714 548 92 Sum 1503 697 213 61631 19433 3199 bravais-lattice index = 14 lattice parameter (alat) = 5.1684 a.u. unit-cell volume = 405.9881 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 433.0000 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)= 5.168401 celldm(2)= 1.638026 celldm(3)= 1.795247 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.638026 0.000000 ) a(3) = ( 0.000000 0.000000 1.795247 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.610491 -0.000000 ) b(3) = ( 0.000000 0.000000 0.557026 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Mo 14.00 95.94000 Mo( 1.00) Pt 10.00 195.08400 Pt( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8190128 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8190128 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8190128 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8190128 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1114053), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2228106), wk = 0.0088889 k( 4) = ( 0.0000000 0.1220982 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1220982 0.1114053), wk = 0.0177778 k( 6) = ( 0.0000000 0.1220982 0.2228106), wk = 0.0177778 k( 7) = ( 0.0000000 0.2441964 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2441964 0.1114053), wk = 0.0177778 k( 9) = ( 0.0000000 0.2441964 0.2228106), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1114053), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2228106), wk = 0.0177778 k( 13) = ( 0.1111111 0.1220982 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1220982 0.1114053), wk = 0.0355556 k( 15) = ( 0.1111111 0.1220982 0.2228106), wk = 0.0355556 k( 16) = ( 0.1111111 0.2441964 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2441964 0.1114053), wk = 0.0355556 k( 18) = ( 0.1111111 0.2441964 0.2228106), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1114053), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2228106), wk = 0.0177778 k( 22) = ( 0.2222222 0.1220982 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1220982 0.1114053), wk = 0.0355556 k( 24) = ( 0.2222222 0.1220982 0.2228106), wk = 0.0355556 k( 25) = ( 0.2222222 0.2441964 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2441964 0.1114053), wk = 0.0355556 k( 27) = ( 0.2222222 0.2441964 0.2228106), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1114053), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2228106), wk = 0.0177778 k( 31) = ( 0.3333333 0.1220982 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1220982 0.1114053), wk = 0.0355556 k( 33) = ( 0.3333333 0.1220982 0.2228106), wk = 0.0355556 k( 34) = ( 0.3333333 0.2441964 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2441964 0.1114053), wk = 0.0355556 k( 36) = ( 0.3333333 0.2441964 0.2228106), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1114053), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2228106), wk = 0.0177778 k( 40) = ( 0.4444444 0.1220982 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1220982 0.1114053), wk = 0.0355556 k( 42) = ( 0.4444444 0.1220982 0.2228106), wk = 0.0355556 k( 43) = ( 0.4444444 0.2441964 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2441964 0.1114053), wk = 0.0355556 k( 45) = ( 0.4444444 0.2441964 0.2228106), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 61631 G-vectors FFT dimensions: ( 36, 60, 64) Smooth grid: 19433 G-vectors FFT dimensions: ( 24, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 150, 58) NL pseudopotentials 0.16 Mb ( 75, 136) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1714) G-vector shells 0.01 Mb ( 863) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 150, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 47.99786, renormalised to 48.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 35.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.3 secs total energy = -407.82115059 Ry Harris-Foulkes estimate = -409.89462705 Ry estimated scf accuracy < 2.49006796 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-03, avg # of iterations = 4.0 total cpu time spent up to now is 13.0 secs total energy = -407.85409797 Ry Harris-Foulkes estimate = -413.30994771 Ry estimated scf accuracy < 16.39813983 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-03, avg # of iterations = 4.0 total cpu time spent up to now is 18.3 secs total energy = -409.50389699 Ry Harris-Foulkes estimate = -409.62022595 Ry estimated scf accuracy < 0.45905404 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-04, avg # of iterations = 2.4 total cpu time spent up to now is 21.9 secs total energy = -409.55230996 Ry Harris-Foulkes estimate = -409.56810492 Ry estimated scf accuracy < 0.04017577 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-05, avg # of iterations = 5.1 total cpu time spent up to now is 28.7 secs total energy = -409.56356223 Ry Harris-Foulkes estimate = -409.57959559 Ry estimated scf accuracy < 0.04998292 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-05, avg # of iterations = 2.1 total cpu time spent up to now is 32.2 secs total energy = -409.57223765 Ry Harris-Foulkes estimate = -409.57357029 Ry estimated scf accuracy < 0.00670410 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 1.9 total cpu time spent up to now is 35.5 secs total energy = -409.57286786 Ry Harris-Foulkes estimate = -409.57297059 Ry estimated scf accuracy < 0.00052714 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 3.8 total cpu time spent up to now is 40.5 secs total energy = -409.57302083 Ry Harris-Foulkes estimate = -409.57302975 Ry estimated scf accuracy < 0.00007522 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.6 total cpu time spent up to now is 44.2 secs total energy = -409.57298241 Ry Harris-Foulkes estimate = -409.57303295 Ry estimated scf accuracy < 0.00019552 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.2 total cpu time spent up to now is 47.9 secs total energy = -409.57300618 Ry Harris-Foulkes estimate = -409.57300673 Ry estimated scf accuracy < 0.00000198 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.2 total cpu time spent up to now is 53.4 secs total energy = -409.57300700 Ry Harris-Foulkes estimate = -409.57300728 Ry estimated scf accuracy < 0.00000054 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 57.6 secs total energy = -409.57300708 Ry Harris-Foulkes estimate = -409.57300710 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.8 total cpu time spent up to now is 61.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -40.7959 -40.7959 -40.7007 -40.7007 -16.5561 -16.5561 -16.3294 -16.3294 -14.2970 -14.2970 -13.9051 -13.9051 -13.7168 -13.7168 -13.6600 -13.6600 10.9598 10.9598 13.1104 13.1104 13.5407 13.5407 14.0741 14.0741 14.1349 14.1349 16.3637 16.3637 16.5432 16.5432 16.8364 16.8364 17.3425 17.3425 17.3880 17.3880 17.5153 17.5153 18.2174 18.2174 18.3206 18.3206 18.6258 18.6258 18.7382 18.7382 19.2342 19.2342 20.6130 20.6130 21.9087 21.9087 22.3319 22.3319 22.5117 22.5117 22.9734 22.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1114 ( 2421 PWs) bands (ev): -40.7950 -40.7950 -40.7012 -40.7012 -16.5563 -16.5563 -16.3322 -16.3322 -14.2954 -14.2954 -13.9125 -13.9125 -13.7169 -13.7169 -13.6612 -13.6612 11.2780 11.2780 13.2555 13.2555 13.6714 13.6714 14.1290 14.1290 14.3364 14.3364 16.0339 16.0339 16.6188 16.6188 16.8458 16.8458 17.2473 17.2473 17.5026 17.5026 17.6141 17.6141 18.0699 18.0699 18.2243 18.2243 18.3240 18.3240 18.6693 18.6693 19.0442 19.0442 19.5990 19.5990 22.1684 22.1684 22.2671 22.2671 22.3691 22.3691 22.6846 22.6846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2228 ( 2407 PWs) bands (ev): -40.7939 -40.7939 -40.7013 -40.7013 -16.5562 -16.5562 -16.3369 -16.3369 -14.2924 -14.2924 -13.9246 -13.9246 -13.7169 -13.7169 -13.6633 -13.6633 12.0194 12.0194 13.2818 13.2818 13.9681 13.9681 14.2741 14.2741 14.8005 14.8005 15.4084 15.4084 16.5706 16.5706 16.7841 16.7841 17.0319 17.0319 17.5375 17.5375 17.6227 17.6227 17.8281 17.8281 18.0761 18.0761 18.2735 18.2735 18.5973 18.5973 18.6554 18.6554 19.0599 19.0599 20.9286 20.9286 21.5771 21.5771 21.9443 21.9443 22.2914 22.2914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1221-0.0000 ( 2415 PWs) bands (ev): -40.7863 -40.7863 -40.7097 -40.7097 -16.5383 -16.5383 -16.3550 -16.3550 -14.2639 -14.2639 -13.9536 -13.9536 -13.7009 -13.7009 -13.6595 -13.6595 11.3502 11.3502 13.0057 13.0057 13.6855 13.6855 13.6988 13.6988 14.7373 14.7373 15.6233 15.6233 16.5766 16.5766 16.8396 16.8396 17.1125 17.1125 17.5111 17.5111 17.5841 17.5841 18.1543 18.1543 18.2323 18.2323 18.4840 18.4840 19.4574 19.4574 19.7491 19.7491 19.8558 19.8558 21.8434 21.8434 22.1731 22.1731 22.5886 22.5886 22.7520 22.7520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1221 0.1114 ( 2431 PWs) bands (ev): -40.7861 -40.7861 -40.7100 -40.7100 -16.5389 -16.5389 -16.3579 -16.3579 -14.2633 -14.2633 -13.9602 -13.9602 -13.7012 -13.7012 -13.6598 -13.6598 11.6456 11.6456 13.1392 13.1392 13.8103 13.8103 13.9082 13.9082 14.8286 14.8286 15.5545 15.5545 16.5889 16.5889 16.7489 16.7489 17.1523 17.1523 17.4051 17.4051 17.6949 17.6949 17.9795 17.9795 18.2042 18.2042 18.4333 18.4333 18.7373 18.7373 19.3457 19.3457 19.7364 19.7364 21.7882 21.7882 22.1123 22.1123 22.2594 22.2594 22.7324 22.7324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1221 0.2228 ( 2421 PWs) bands (ev): -40.7850 -40.7850 -40.7102 -40.7102 -16.5396 -16.5396 -16.3623 -16.3623 -14.2620 -14.2620 -13.9706 -13.9706 -13.7016 -13.7016 -13.6603 -13.6603 12.2897 12.2897 13.2730 13.2730 14.1180 14.1180 14.2678 14.2678 15.0949 15.0949 15.4080 15.4080 16.1885 16.1885 16.6513 16.6513 17.0704 17.0704 17.3941 17.3941 17.7029 17.7029 17.8848 17.8848 17.9602 17.9602 18.1475 18.1475 18.4495 18.4495 18.6362 18.6362 19.7103 19.7103 20.8265 20.8265 21.3789 21.3789 21.6678 21.6678 22.6759 22.6759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2442-0.0000 ( 2425 PWs) bands (ev): -40.7626 -40.7626 -40.7332 -40.7332 -16.4879 -16.4879 -16.4181 -16.4181 -14.1760 -14.1760 -14.0605 -14.0605 -13.6772 -13.6772 -13.6631 -13.6631 12.2534 12.2534 12.8085 12.8085 13.7888 13.7888 14.0248 14.0248 14.5264 14.5264 14.8914 14.8914 16.5087 16.5087 16.7910 16.7910 16.9630 16.9630 17.1848 17.1848 17.8518 17.8518 17.9561 17.9561 18.0817 18.0817 18.4878 18.4878 19.3575 19.3575 20.5348 20.5348 20.9111 20.9111 21.0940 21.0940 21.9563 21.9563 22.0816 22.0816 22.7859 22.7860 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2442 0.1114 ( 2421 PWs) bands (ev): -40.7622 -40.7622 -40.7331 -40.7331 -16.4893 -16.4893 -16.4204 -16.4204 -14.1776 -14.1776 -14.0649 -14.0649 -13.6769 -13.6769 -13.6623 -13.6623 12.4888 12.4888 12.9794 12.9794 13.9864 13.9864 14.2236 14.2236 14.5582 14.5582 14.9977 14.9977 16.3355 16.3355 16.7038 16.7038 17.0480 17.0480 17.1781 17.1781 17.7736 17.7736 17.9354 17.9354 18.1327 18.1327 18.4627 18.4627 18.8199 18.8199 19.8295 19.8295 20.7448 20.7448 21.0929 21.0929 21.6357 21.6357 22.0025 22.0025 22.5935 22.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2442 0.2228 ( 2422 PWs) bands (ev): -40.7616 -40.7616 -40.7331 -40.7331 -16.4918 -16.4918 -16.4242 -16.4242 -14.1804 -14.1804 -14.0720 -14.0720 -13.6765 -13.6765 -13.6612 -13.6612 12.9056 12.9056 13.2774 13.2774 14.2982 14.2982 14.5108 14.5108 14.9278 14.9278 15.4538 15.4538 15.8865 15.8865 16.4208 16.4208 17.1388 17.1388 17.2279 17.2279 17.5403 17.5403 17.7600 17.7600 18.0547 18.0547 18.2043 18.2043 18.3427 18.3427 18.5553 18.5553 20.6899 20.6899 20.9636 20.9636 21.1568 21.1568 21.6047 21.6047 22.5928 22.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 2419 PWs) bands (ev): -40.7826 -40.7826 -40.6884 -40.6884 -16.5697 -16.5697 -16.3519 -16.3519 -14.2834 -14.2834 -13.9021 -13.9021 -13.8029 -13.8029 -13.7358 -13.7358 11.3136 11.3136 13.4652 13.4652 13.8517 13.8517 14.1596 14.1596 14.2881 14.2881 16.1299 16.1299 16.4896 16.4896 16.7022 16.7022 17.1064 17.1064 17.3357 17.3357 17.4238 17.4238 17.9569 17.9569 18.4889 18.4889 18.8108 18.8108 19.0072 19.0072 19.1069 19.1069 19.7534 19.7534 22.0388 22.0388 22.3172 22.3172 22.4183 22.4183 22.9876 22.9876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1114 ( 2427 PWs) bands (ev): -40.7822 -40.7822 -40.6886 -40.6886 -16.5695 -16.5695 -16.3544 -16.3544 -14.2814 -14.2814 -13.9093 -13.9093 -13.8026 -13.8026 -13.7367 -13.7367 11.6189 11.6189 13.6209 13.6209 13.9726 13.9726 14.2912 14.2912 14.3570 14.3570 15.9152 15.9152 16.4014 16.4014 16.6000 16.6000 17.0791 17.0791 17.2067 17.2067 17.3997 17.3997 17.8416 17.8416 18.5256 18.5256 18.7317 18.7317 18.9576 18.9576 19.0619 19.0619 19.4061 19.4061 21.6097 21.6097 22.0127 22.0127 22.2604 22.2604 23.0114 23.0114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2228 ( 2423 PWs) bands (ev): -40.7813 -40.7813 -40.6890 -40.6890 -16.5690 -16.5690 -16.3584 -16.3584 -14.2780 -14.2780 -13.9208 -13.9208 -13.8024 -13.8024 -13.7380 -13.7380 12.3493 12.3493 13.6554 13.6554 14.1994 14.1994 14.4503 14.4503 14.8057 14.8057 15.3079 15.3079 16.1410 16.1410 16.3513 16.3513 16.7204 16.7204 17.0885 17.0885 17.3918 17.3918 17.7677 17.7677 18.6362 18.6362 18.6715 18.6715 18.9092 18.9092 18.9667 18.9667 19.3287 19.3287 21.0229 21.0229 21.6443 21.6443 21.9296 21.9296 22.0742 22.0742 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1221-0.0000 ( 2418 PWs) bands (ev): -40.7735 -40.7735 -40.6972 -40.6972 -16.5522 -16.5522 -16.3762 -16.3762 -14.2527 -14.2527 -13.9557 -13.9557 -13.7808 -13.7808 -13.7334 -13.7334 11.6925 11.6925 13.3578 13.3578 13.8627 13.8627 14.0065 14.0065 14.8726 14.8726 15.6198 15.6198 16.2695 16.2695 16.6322 16.6322 16.9313 16.9313 17.3438 17.3438 17.5362 17.5362 17.9878 17.9878 18.3063 18.3063 18.7715 18.7715 19.2348 19.2348 19.5629 19.5629 19.8041 19.8041 21.6481 21.6481 22.1098 22.1098 22.4159 22.4159 22.8274 22.8274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1221 0.1114 ( 2414 PWs) bands (ev): -40.7730 -40.7730 -40.6972 -40.6972 -16.5523 -16.5523 -16.3786 -16.3786 -14.2517 -14.2517 -13.9616 -13.9616 -13.7812 -13.7812 -13.7329 -13.7329 11.9735 11.9735 13.4900 13.4900 14.0449 14.0449 14.1311 14.1311 14.9090 14.9090 15.4831 15.4831 16.2692 16.2692 16.5936 16.5936 16.8516 16.8516 17.2456 17.2456 17.6027 17.6027 17.8457 17.8457 18.3043 18.3043 18.6670 18.6670 18.9353 18.9353 19.2271 19.2271 19.7884 19.7884 21.3925 21.3925 21.7496 21.7496 22.4602 22.4602 22.6067 22.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1221 0.2228 ( 2424 PWs) bands (ev): -40.7724 -40.7724 -40.6976 -40.6976 -16.5526 -16.5526 -16.3825 -16.3825 -14.2502 -14.2502 -13.9714 -13.9714 -13.7818 -13.7818 -13.7324 -13.7324 12.6088 12.6088 13.6254 13.6254 14.3293 14.3293 14.4566 14.4566 15.0278 15.0278 15.2818 15.2818 16.0388 16.0388 16.2916 16.2916 16.7328 16.7328 17.0966 17.0966 17.3538 17.3538 17.7010 17.7010 18.2978 18.2978 18.4975 18.4975 18.8052 18.8052 19.1241 19.1241 19.8175 19.8175 20.8694 20.8694 21.3473 21.3473 21.8484 21.8484 22.4724 22.4724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2442-0.0000 ( 2421 PWs) bands (ev): -40.7498 -40.7498 -40.7205 -40.7205 -16.5032 -16.5032 -16.4362 -16.4362 -14.1705 -14.1705 -14.0607 -14.0607 -13.7534 -13.7534 -13.7356 -13.7356 12.5920 12.5920 13.1649 13.1649 13.9979 13.9979 14.3062 14.3062 14.6171 14.6171 15.0560 15.0560 16.2690 16.2690 16.4272 16.4272 16.8180 16.8180 17.0623 17.0623 17.5246 17.5246 17.8931 17.8931 18.2262 18.2262 18.7135 18.7135 19.5732 19.5732 19.9146 19.9146 20.4472 20.4472 20.9453 20.9453 21.9358 21.9358 22.1113 22.1113 22.6065 22.6065 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 0.3778 0.3778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2442 0.1114 ( 2423 PWs) bands (ev): -40.7495 -40.7495 -40.7205 -40.7205 -16.5043 -16.5043 -16.4381 -16.4381 -14.1722 -14.1722 -14.0651 -14.0651 -13.7527 -13.7527 -13.7342 -13.7342 12.8115 12.8115 13.3223 13.3223 14.1793 14.1793 14.4424 14.4424 14.6376 14.6376 15.1082 15.1082 16.1648 16.1648 16.3823 16.3823 16.7787 16.7787 17.0803 17.0803 17.5553 17.5553 17.9105 17.9105 18.2079 18.2079 18.6748 18.6748 19.0406 19.0406 19.2382 19.2382 20.5149 20.5149 21.0618 21.0618 21.6685 21.6685 22.2600 22.2600 22.4645 22.4645 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 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2442 0.2228 ( 2415 PWs) bands (ev): -40.7489 -40.7489 -40.7204 -40.7204 -16.5061 -16.5061 -16.4412 -16.4412 -14.1748 -14.1748 -14.0719 -14.0719 -13.7515 -13.7515 -13.7320 -13.7320 13.2191 13.2191 13.6056 13.6056 14.4588 14.4588 14.5538 14.5538 15.0032 15.0032 15.3641 15.3641 15.8521 15.8521 16.2333 16.2333 16.7051 16.7051 17.0533 17.0533 17.3534 17.3534 17.5881 17.5881 18.0080 18.0080 18.3765 18.3765 18.7096 18.7096 18.9130 18.9130 20.6724 20.6724 21.0431 21.0431 21.4336 21.4336 21.8452 21.8452 22.4091 22.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 2430 PWs) bands (ev): -40.7496 -40.7496 -40.6566 -40.6566 -16.6109 -16.6109 -16.4183 -16.4183 -14.2494 -14.2494 -14.0080 -14.0080 -13.9784 -13.9784 -13.8261 -13.8261 12.2658 12.2658 14.1050 14.1050 14.3170 14.3170 14.6388 14.6388 14.8429 14.8429 15.5520 15.5520 15.9598 15.9598 16.4938 16.4938 16.7039 16.7039 17.1136 17.1136 17.3372 17.3372 17.7099 17.7099 18.0696 18.0696 18.6217 18.6217 19.4708 19.4708 19.7325 19.7325 20.1344 20.1344 21.4184 21.4184 21.9334 21.9334 22.2689 22.2689 22.7425 22.7425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1114 ( 2431 PWs) bands (ev): -40.7494 -40.7494 -40.6567 -40.6567 -16.6099 -16.6099 -16.4198 -16.4198 -14.2466 -14.2466 -14.0077 -14.0077 -13.9810 -13.9810 -13.8289 -13.8289 12.4992 12.4992 14.1723 14.1723 14.4207 14.4207 14.6842 14.6842 14.8288 14.8288 15.3892 15.3892 15.8946 15.8946 16.3006 16.3006 16.6840 16.6840 16.8210 16.8210 17.2163 17.2163 17.5172 17.5172 18.5812 18.5812 18.9685 18.9685 19.2892 19.2892 19.7266 19.7266 20.1480 20.1480 21.0248 21.0248 21.7740 21.7740 22.3250 22.3250 22.8216 22.8216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2228 ( 2428 PWs) bands (ev): -40.7487 -40.7487 -40.6570 -40.6570 -16.6083 -16.6083 -16.4221 -16.4221 -14.2420 -14.2420 -14.0072 -14.0072 -13.9852 -13.9852 -13.8334 -13.8334 13.0883 13.0883 14.3415 14.3415 14.4292 14.4292 14.7012 14.7012 14.8708 14.8708 15.0521 15.0521 15.6710 15.6710 15.9881 15.9881 16.1117 16.1117 16.8691 16.8691 17.1669 17.1669 17.4843 17.4843 18.7620 18.7620 19.2323 19.2323 19.6862 19.6862 19.9573 19.9573 20.2123 20.2123 21.2077 21.2077 21.4494 21.4494 21.8180 21.8180 22.5976 22.5976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1221-0.0000 ( 2413 PWs) bands (ev): -40.7405 -40.7405 -40.6651 -40.6651 -16.5944 -16.5944 -16.4389 -16.4389 -14.2307 -14.2307 -14.0395 -14.0395 -13.9541 -13.9541 -13.8343 -13.8343 12.5812 12.5812 14.0673 14.0673 14.3787 14.3787 14.7478 14.7478 15.1165 15.1165 15.3543 15.3543 15.9988 15.9988 16.0481 16.0481 16.6401 16.6401 16.8584 16.8584 17.1210 17.1210 17.7729 17.7729 18.4442 18.4442 18.7246 18.7246 19.4263 19.4263 19.7611 19.7611 20.2424 20.2424 21.4162 21.4162 21.7349 21.7349 21.8416 21.8416 22.7482 22.7482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1221 0.1114 ( 2423 PWs) bands (ev): -40.7404 -40.7404 -40.6654 -40.6654 -16.5939 -16.5939 -16.4403 -16.4403 -14.2296 -14.2296 -14.0413 -14.0413 -13.9547 -13.9547 -13.8349 -13.8349 12.7701 12.7701 14.1736 14.1736 14.4081 14.4081 14.7757 14.7757 15.0246 15.0246 15.2485 15.2485 15.8505 15.8505 16.1410 16.1410 16.5769 16.5769 16.8069 16.8069 17.2080 17.2080 17.5840 17.5840 18.4416 18.4416 19.0148 19.0148 19.3060 19.3060 19.7579 19.7579 20.2557 20.2557 20.9789 20.9789 21.6141 21.6141 22.1035 22.1035 22.7411 22.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1221 0.2228 ( 2424 PWs) bands (ev): -40.7398 -40.7398 -40.6657 -40.6657 -16.5929 -16.5929 -16.4424 -16.4424 -14.2277 -14.2277 -14.0443 -14.0443 -13.9553 -13.9553 -13.8358 -13.8358 13.2285 13.2285 14.3389 14.3389 14.4434 14.4434 14.6917 14.6917 14.9034 14.9034 15.1790 15.1790 15.6205 15.6205 16.0405 16.0405 16.4344 16.4344 16.7290 16.7290 17.1036 17.1036 17.3862 17.3862 18.7329 18.7329 19.0541 19.0541 19.6626 19.6626 19.9062 19.9062 20.4350 20.4350 20.8292 20.8292 21.5430 21.5430 22.0622 22.0622 22.3316 22.3316 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 0.5974 0.5974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2442-0.0000 ( 2424 PWs) bands (ev): -40.7173 -40.7173 -40.6885 -40.6885 -16.5498 -16.5498 -16.4904 -16.4904 -14.1788 -14.1788 -14.1055 -14.1055 -13.9082 -13.9082 -13.8614 -13.8614 13.3763 13.3763 13.9831 13.9831 14.5194 14.5194 14.7798 14.7798 15.0537 15.0537 15.2607 15.2607 15.7642 15.7642 16.0470 16.0470 16.3652 16.3652 16.7119 16.7119 16.9361 16.9361 17.6454 17.6454 18.5453 18.5453 18.8459 18.8459 19.5402 19.5402 19.6649 19.6649 20.4114 20.4114 20.9902 20.9902 21.7812 21.7812 21.9128 21.9128 22.5758 22.5758 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 0.8936 0.8936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2442 0.1114 ( 2416 PWs) bands (ev): -40.7170 -40.7170 -40.6884 -40.6884 -16.5500 -16.5500 -16.4914 -16.4914 -14.1806 -14.1806 -14.1087 -14.1087 -13.9060 -13.9060 -13.8592 -13.8592 13.4527 13.4527 14.0246 14.0246 14.5094 14.5094 14.6962 14.6962 15.0841 15.0841 15.3082 15.3082 15.7982 15.7982 16.0156 16.0156 16.4373 16.4373 16.6645 16.6645 17.0695 17.0695 17.8194 17.8194 18.2959 18.2959 18.7726 18.7726 19.3713 19.3713 19.6180 19.6180 20.4371 20.4371 21.0426 21.0426 21.7087 21.7087 22.0756 22.0756 22.7566 22.7566 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 0.5602 0.5602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2442 0.2228 ( 2415 PWs) bands (ev): -40.7167 -40.7167 -40.6884 -40.6884 -16.5503 -16.5503 -16.4929 -16.4929 -14.1833 -14.1833 -14.1138 -14.1138 -13.9026 -13.9026 -13.8559 -13.8559 13.6206 13.6206 14.0970 14.0970 14.4777 14.4777 14.7121 14.7121 15.1025 15.1025 15.3927 15.3927 15.7179 15.7179 15.9778 15.9778 16.2512 16.2512 16.6219 16.6219 17.2781 17.2781 17.8095 17.8095 18.1691 18.1691 18.8747 18.8747 19.3278 19.3278 19.6471 19.6471 20.8942 20.8942 21.3254 21.3254 21.7630 21.7630 22.0169 22.0169 22.4241 22.4242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2432 PWs) bands (ev): -40.7120 -40.7120 -40.6197 -40.6197 -16.6711 -16.6711 -16.5113 -16.5113 -14.2392 -14.2392 -14.1863 -14.1863 -14.1586 -14.1586 -13.8084 -13.8084 13.4646 13.4646 14.1034 14.1034 14.7071 14.7071 14.9637 14.9637 15.1009 15.1009 15.3778 15.3778 15.5825 15.5825 16.3378 16.3378 16.4071 16.4071 17.0057 17.0057 17.1573 17.1573 17.6105 17.6105 18.1049 18.1049 18.7462 18.7462 19.3803 19.3803 20.4362 20.4362 21.0865 21.0865 21.5150 21.5150 22.1050 22.1050 22.2502 22.2502 22.9037 22.9037 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 0.5760 0.5760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1114 ( 2439 PWs) bands (ev): -40.7118 -40.7118 -40.6201 -40.6201 -16.6695 -16.6695 -16.5116 -16.5116 -14.2379 -14.2379 -14.1828 -14.1828 -14.1588 -14.1588 -13.8114 -13.8114 13.4697 13.4697 14.0831 14.0831 14.3689 14.3689 14.7787 14.7787 14.9564 14.9564 15.2440 15.2440 15.8734 15.8734 16.2108 16.2108 16.5932 16.5932 16.7047 16.7047 17.4370 17.4370 17.6988 17.6988 18.2424 18.2424 19.1582 19.1582 19.5201 19.5201 20.5745 20.5745 21.0525 21.0525 21.4391 21.4391 22.0756 22.0756 22.4242 22.4242 23.0020 23.0020 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2228 ( 2433 PWs) bands (ev): -40.7114 -40.7114 -40.6204 -40.6204 -16.6668 -16.6668 -16.5119 -16.5119 -14.2358 -14.2358 -14.1764 -14.1764 -14.1595 -14.1595 -13.8165 -13.8165 13.5700 13.5700 13.9574 13.9574 14.1553 14.1553 14.5015 14.5015 14.5665 14.5665 15.1866 15.1866 15.6487 15.6487 16.2123 16.2123 16.7412 16.7412 16.9564 16.9564 17.4195 17.4195 17.7457 17.7457 18.8881 18.8881 19.0287 19.0287 20.4075 20.4075 20.9591 20.9591 21.1924 21.1924 21.6073 21.6073 22.1062 22.1062 22.2513 22.2513 23.1215 23.1215 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 0.9180 0.9180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1221-0.0000 ( 2430 PWs) bands (ev): -40.7030 -40.7030 -40.6288 -40.6288 -16.6566 -16.6566 -16.5272 -16.5272 -14.2589 -14.2589 -14.2158 -14.2158 -14.0846 -14.0846 -13.8284 -13.8284 13.5817 13.5817 14.2705 14.2705 14.7669 14.7669 14.8598 14.8598 15.1843 15.1843 15.3283 15.3283 15.7252 15.7252 16.1753 16.1753 16.5084 16.5084 16.6150 16.6150 17.2760 17.2760 17.4107 17.4107 18.3703 18.3703 18.6849 18.6849 19.3395 19.3395 20.4669 20.4669 20.8952 20.8952 21.4853 21.4853 21.8976 21.8976 22.3848 22.3848 22.5799 22.5799 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 0.1242 0.1242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1221 0.1114 ( 2435 PWs) bands (ev): -40.7031 -40.7031 -40.6288 -40.6288 -16.6551 -16.6551 -16.5274 -16.5274 -14.2591 -14.2591 -14.2146 -14.2146 -14.0819 -14.0819 -13.8301 -13.8301 13.4802 13.4802 14.1099 14.1099 14.4841 14.4841 14.8491 14.8491 15.0298 15.0298 15.3454 15.3454 15.6993 15.6993 16.0004 16.0004 16.6508 16.6508 16.8929 16.8929 17.2500 17.2500 17.5671 17.5671 18.5491 18.5491 19.2131 19.2131 19.4587 19.4587 20.4639 20.4639 20.9671 20.9671 21.5004 21.5004 22.0211 22.0211 22.2871 22.2871 22.6797 22.6797 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 0.1509 0.1509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1221 0.2228 ( 2415 PWs) bands (ev): -40.7025 -40.7025 -40.6290 -40.6290 -16.6529 -16.6529 -16.5275 -16.5275 -14.2593 -14.2593 -14.2128 -14.2128 -14.0774 -14.0774 -13.8325 -13.8325 13.4247 13.4247 13.8852 13.8852 14.1477 14.1477 14.5663 14.5663 14.8535 14.8535 15.3563 15.3563 15.6812 15.6812 16.0123 16.0123 16.5414 16.5414 17.1222 17.1222 17.3721 17.3721 17.7117 17.7117 19.2832 19.2832 19.4811 19.4811 20.1657 20.1657 20.6796 20.6796 21.1282 21.1282 21.7796 21.7796 22.1080 22.1080 22.2830 22.2830 22.4226 22.4226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2442-0.0000 ( 2427 PWs) bands (ev): -40.6801 -40.6801 -40.6518 -40.6518 -16.6177 -16.6177 -16.5682 -16.5682 -14.2670 -14.2670 -14.2451 -14.2451 -13.9802 -13.9802 -13.8879 -13.8879 13.9369 13.9369 14.3409 14.3409 14.6449 14.6449 14.8428 14.8428 15.2869 15.2869 15.5597 15.5597 15.7875 15.7875 16.0110 16.0110 16.4496 16.4496 16.6105 16.6105 16.9925 16.9925 17.4157 17.4157 18.1725 18.1725 18.6483 18.6483 19.5024 19.5024 20.2702 20.2702 20.8078 20.8078 21.1392 21.1392 21.9799 21.9799 22.5695 22.5695 22.6271 22.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2442 0.1114 ( 2422 PWs) bands (ev): -40.6800 -40.6800 -40.6517 -40.6517 -16.6169 -16.6169 -16.5681 -16.5681 -14.2680 -14.2680 -14.2456 -14.2456 -13.9771 -13.9771 -13.8865 -13.8865 13.7244 13.7244 14.1424 14.1424 14.4108 14.4108 14.5681 14.5681 15.2207 15.2207 15.5077 15.5077 15.7381 15.7381 16.0125 16.0125 16.4836 16.4836 17.0036 17.0036 17.3075 17.3075 17.9163 17.9163 18.2072 18.2072 18.9893 18.9893 19.6131 19.6131 20.3022 20.3022 20.9363 20.9363 21.3841 21.3841 21.9520 21.9520 22.3877 22.3877 22.7368 22.7368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2442 0.2228 ( 2415 PWs) bands (ev): -40.6799 -40.6799 -40.6517 -40.6517 -16.6156 -16.6156 -16.5678 -16.5678 -14.2695 -14.2695 -14.2466 -14.2466 -13.9720 -13.9720 -13.8844 -13.8844 13.5228 13.5228 13.8651 13.8651 14.1240 14.1240 14.2687 14.2687 15.0177 15.0177 15.3289 15.3289 15.5774 15.5774 15.8837 15.8837 16.9702 16.9702 17.3386 17.3386 17.7724 17.7724 18.0235 18.0235 18.9598 18.9598 19.5627 19.5627 19.9796 19.9796 20.5257 20.5257 21.4377 21.4377 21.6626 21.6626 22.0291 22.0291 22.2461 22.2461 22.5875 22.5875 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 2452 PWs) bands (ev): -40.6872 -40.6872 -40.5960 -40.5960 -16.7192 -16.7192 -16.5825 -16.5825 -14.3458 -14.3458 -14.2668 -14.2668 -14.1755 -14.1755 -13.7892 -13.7892 14.0604 14.0604 14.2462 14.2462 14.5406 14.5406 14.6525 14.6525 15.0996 15.0996 15.2185 15.2185 15.9131 15.9131 16.1233 16.1233 16.4026 16.4026 16.8497 16.8497 17.2224 17.2224 18.1094 18.1094 18.5332 18.5332 18.9624 18.9624 19.2551 19.2551 20.2700 20.2700 21.3155 21.3155 21.8803 21.8803 22.0882 22.0882 23.0485 23.0485 23.6430 23.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1114 ( 2435 PWs) bands (ev): -40.6868 -40.6868 -40.5961 -40.5961 -16.7172 -16.7172 -16.5817 -16.5817 -14.3444 -14.3444 -14.2664 -14.2664 -14.1706 -14.1706 -13.7916 -13.7916 13.9279 13.9279 14.0295 14.0295 14.1204 14.1204 14.5715 14.5715 14.7067 14.7067 14.9056 14.9056 15.8906 15.8906 16.3422 16.3422 16.7180 16.7180 17.1315 17.1315 17.7125 17.7125 17.9003 17.9003 18.7947 18.7947 19.1820 19.1820 19.9024 19.9024 20.5538 20.5538 21.2901 21.2901 21.9155 21.9155 22.3679 22.3679 23.1743 23.1743 23.4591 23.4591 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2228 ( 2424 PWs) bands (ev): -40.6866 -40.6866 -40.5963 -40.5963 -16.7138 -16.7138 -16.5808 -16.5808 -14.3420 -14.3420 -14.2657 -14.2657 -14.1625 -14.1625 -13.7957 -13.7957 13.5432 13.5432 13.7862 13.7862 13.8178 13.8178 14.1825 14.1825 14.3760 14.3760 14.8532 14.8532 15.5857 15.5857 16.3298 16.3298 17.3053 17.3053 17.4944 17.4944 17.9187 17.9187 18.5780 18.5780 19.1153 19.1153 19.1873 19.1873 20.6220 20.6220 20.9919 20.9919 21.2689 21.2689 22.5433 22.5433 22.9289 22.9289 23.2293 23.2293 23.4053 23.4053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1221-0.0000 ( 2430 PWs) bands (ev): -40.6784 -40.6784 -40.6045 -40.6045 -16.7058 -16.7058 -16.5952 -16.5952 -14.3528 -14.3528 -14.3086 -14.3086 -14.0988 -14.0988 -13.8111 -13.8111 14.0239 14.0239 14.1515 14.1515 14.6437 14.6437 14.8463 14.8463 15.1120 15.1120 15.1767 15.1767 15.6259 15.6259 16.2308 16.2308 16.4638 16.4638 17.0304 17.0304 17.4156 17.4156 17.9937 17.9937 18.4694 18.4694 18.6818 18.6818 19.3634 19.3634 20.4113 20.4113 21.0530 21.0530 21.6246 21.6246 22.1520 22.1520 22.6153 22.6153 23.9366 23.9366 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 0.8941 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1221 0.1114 ( 2438 PWs) bands (ev): -40.6783 -40.6783 -40.6050 -40.6050 -16.7041 -16.7041 -16.5945 -16.5945 -14.3522 -14.3522 -14.3076 -14.3076 -14.0948 -14.0948 -13.8123 -13.8123 13.7398 13.7398 13.8216 13.8216 14.2206 14.2206 14.7558 14.7558 15.0201 15.0201 15.2645 15.2645 15.5531 15.5531 15.8561 15.8561 16.5652 16.5652 17.3757 17.3757 17.8011 17.8011 18.3356 18.3356 18.7550 18.7550 19.4672 19.4672 19.6941 19.6941 20.4547 20.4547 21.2862 21.2862 21.7923 21.7923 22.2621 22.2621 22.5278 22.5278 23.8010 23.8010 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 0.2579 0.2579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1221 0.2228 ( 2422 PWs) bands (ev): -40.6780 -40.6780 -40.6051 -40.6051 -16.7012 -16.7012 -16.5934 -16.5934 -14.3509 -14.3509 -14.3059 -14.3059 -14.0879 -14.0879 -13.8143 -13.8143 13.3881 13.3881 13.5277 13.5277 13.7567 13.7567 14.2048 14.2048 14.8848 14.8848 15.2648 15.2648 15.6173 15.6173 15.8007 15.8007 16.6077 16.6077 17.4640 17.4640 18.2125 18.2125 19.0712 19.0712 19.7785 19.7785 19.9533 19.9533 20.3029 20.3029 20.7552 20.7552 21.5126 21.5126 22.2566 22.2566 22.4599 22.4599 22.8049 22.8049 23.3454 23.3454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2442-0.0000 ( 2440 PWs) bands (ev): -40.6558 -40.6558 -40.6278 -40.6278 -16.6714 -16.6714 -16.6290 -16.6290 -14.3594 -14.3594 -14.3451 -14.3451 -13.9806 -13.9806 -13.8771 -13.8771 14.0229 14.0229 14.1162 14.1162 14.4689 14.4689 14.7824 14.7824 15.2686 15.2686 15.4394 15.4394 15.9593 15.9593 16.1631 16.1631 16.4127 16.4127 16.8858 16.8858 17.7402 17.7402 17.8943 17.8943 18.2685 18.2685 18.3765 18.3765 19.6088 19.6088 20.2984 20.2984 20.7801 20.7801 21.0122 21.0122 22.3832 22.3832 23.4628 23.4628 23.7843 23.7843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2442 0.1114 ( 2433 PWs) bands (ev): -40.6558 -40.6558 -40.6278 -40.6278 -16.6700 -16.6700 -16.6282 -16.6282 -14.3593 -14.3593 -14.3445 -14.3445 -13.9772 -13.9772 -13.8758 -13.8758 13.7405 13.7405 13.8498 13.8498 14.1482 14.1482 14.4985 14.4985 15.0878 15.0878 15.3249 15.3249 15.5313 15.5313 15.9725 15.9725 16.5764 16.5764 17.6683 17.6683 18.1303 18.1303 18.4239 18.4239 18.7876 18.7876 19.2320 19.2320 19.8880 19.8880 20.4053 20.4053 20.8506 20.8506 21.2171 21.2171 22.3554 22.3554 23.1703 23.1703 23.7329 23.7329 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 0.9294 0.9294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2442 0.2228 ( 2416 PWs) bands (ev): -40.6555 -40.6555 -40.6279 -40.6279 -16.6679 -16.6679 -16.6267 -16.6267 -14.3590 -14.3590 -14.3436 -14.3436 -13.9717 -13.9717 -13.8735 -13.8735 13.3944 13.3944 13.4891 13.4891 13.7846 13.7846 14.0460 14.0460 14.8511 14.8511 15.0671 15.0671 15.3115 15.3115 15.6612 15.6612 17.2177 17.2177 18.1100 18.1100 18.8657 18.8657 19.2365 19.2365 19.6430 19.6430 20.1367 20.1367 20.5840 20.5840 20.8103 20.8103 21.1837 21.1837 21.6999 21.6999 22.4662 22.4662 22.6311 22.6311 23.3590 23.3590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 20.4404 ev ! total energy = -409.57300709 Ry Harris-Foulkes estimate = -409.57300709 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -8.27123185 Ry hartree contribution = 46.44901656 Ry xc contribution = -86.47230846 Ry ewald contribution = -361.27821131 Ry smearing contrib. (-TS) = -0.00027202 Ry convergence has been achieved in 13 iterations Writing output data file MoPt.save init_run : 1.48s CPU 1.59s WALL ( 1 calls) electrons : 56.77s CPU 58.08s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.28s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 47.84s CPU 48.95s WALL ( 13 calls) sum_band : 7.86s CPU 8.02s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.04s WALL ( 14 calls) newd : 1.02s CPU 1.05s WALL ( 14 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 1215 calls) cegterg : 46.21s CPU 46.98s WALL ( 585 calls) Called by sum_band: sum_band:bec : 2.45s CPU 2.50s WALL ( 585 calls) addusdens : 0.62s CPU 0.62s WALL ( 13 calls) Called by *egterg: h_psi : 25.26s CPU 26.04s WALL ( 2437 calls) s_psi : 2.17s CPU 2.16s WALL ( 2437 calls) g_psi : 0.05s CPU 0.05s WALL ( 1807 calls) cdiaghg : 15.80s CPU 15.88s WALL ( 2392 calls) cegterg:over : 1.54s CPU 1.39s WALL ( 1807 calls) cegterg:upda : 0.91s CPU 1.00s WALL ( 1807 calls) cegterg:last : 0.41s CPU 0.37s WALL ( 586 calls) cdiaghg:chol : 0.87s CPU 0.90s WALL ( 2392 calls) cdiaghg:inve : 0.56s CPU 0.58s WALL ( 2392 calls) cdiaghg:para : 0.98s CPU 0.96s WALL ( 4784 calls) Called by h_psi: h_psi:vloc : 20.77s CPU 21.43s WALL ( 2437 calls) h_psi:vnl : 4.42s CPU 4.54s WALL ( 2437 calls) add_vuspsi : 2.53s CPU 2.52s WALL ( 2437 calls) General routines calbec : 2.49s CPU 2.63s WALL ( 3022 calls) fft : 0.09s CPU 0.09s WALL ( 418 calls) ffts : 0.03s CPU 0.01s WALL ( 108 calls) fftw : 22.82s CPU 23.56s WALL ( 446696 calls) interpolate : 0.07s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 10.13s CPU 10.46s WALL ( 447222 calls) PWSCF : 1m 1.76s CPU 1m 4.70s WALL This run was terminated on: 20:55: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=