Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:37: 3 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 64 33 10 2142 816 131 Max 65 34 11 2144 834 134 Sum 2313 1219 363 77131 29683 4763 bravais-lattice index = 14 lattice parameter (alat) = 9.8098 a.u. unit-cell volume = 779.8460 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.809804 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.375830 celldm(5)= 0.375830 celldm(6)= 0.375830 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.375830 0.926689 0.000000 ) a(3) = ( 0.375830 0.253140 0.891444 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.405562 -0.306431 ) b(2) = ( 0.000000 1.079111 -0.306431 ) b(3) = ( 0.000000 0.000000 1.121776 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) B 3.00 10.81100 B( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2243551), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4487102), wk = 0.0160000 k( 4) = ( 0.0000000 0.2158222 -0.0612862), wk = 0.0160000 k( 5) = ( 0.0000000 0.2158222 0.1630689), wk = 0.0160000 k( 6) = ( 0.0000000 0.2158222 0.3874241), wk = 0.0160000 k( 7) = ( 0.0000000 0.2158222 -0.5099964), wk = 0.0160000 k( 8) = ( 0.0000000 0.2158222 -0.2856413), wk = 0.0160000 k( 9) = ( 0.0000000 0.4316444 -0.1225723), wk = 0.0160000 k( 10) = ( 0.0000000 0.4316444 0.1017828), wk = 0.0160000 k( 11) = ( 0.0000000 0.4316444 0.3261379), wk = 0.0160000 k( 12) = ( 0.0000000 0.4316444 -0.5712826), wk = 0.0160000 k( 13) = ( 0.0000000 0.4316444 -0.3469275), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0811124 -0.0612862), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0811124 0.1630689), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0811124 0.3874241), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0811124 -0.5099964), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0811124 -0.2856413), wk = 0.0160000 k( 19) = ( 0.2000000 0.1347098 -0.1225723), wk = 0.0160000 k( 20) = ( 0.2000000 0.1347098 0.1017828), wk = 0.0160000 k( 21) = ( 0.2000000 0.1347098 0.3261379), wk = 0.0160000 k( 22) = ( 0.2000000 0.1347098 -0.5712826), wk = 0.0160000 k( 23) = ( 0.2000000 0.1347098 -0.3469275), wk = 0.0160000 k( 24) = ( 0.2000000 0.3505320 -0.1838585), wk = 0.0160000 k( 25) = ( 0.2000000 0.3505320 0.0404966), wk = 0.0160000 k( 26) = ( 0.2000000 0.3505320 0.2648517), wk = 0.0160000 k( 27) = ( 0.2000000 0.3505320 -0.6325687), wk = 0.0160000 k( 28) = ( 0.2000000 0.3505320 -0.4082136), wk = 0.0160000 k( 29) = ( 0.2000000 -0.5127568 0.0612862), wk = 0.0160000 k( 30) = ( 0.2000000 -0.5127568 0.2856413), wk = 0.0160000 k( 31) = ( 0.2000000 -0.5127568 0.5099964), wk = 0.0160000 k( 32) = ( 0.2000000 -0.5127568 -0.3874241), wk = 0.0160000 k( 33) = ( 0.2000000 -0.5127568 -0.1630689), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2969346 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2969346 0.2243551), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2969346 0.4487102), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2969346 -0.4487102), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2969346 -0.2243551), wk = 0.0160000 k( 39) = ( 0.4000000 -0.1622248 -0.1225723), wk = 0.0160000 k( 40) = ( 0.4000000 -0.1622248 0.1017828), wk = 0.0160000 k( 41) = ( 0.4000000 -0.1622248 0.3261379), wk = 0.0160000 k( 42) = ( 0.4000000 -0.1622248 -0.5712826), wk = 0.0160000 k( 43) = ( 0.4000000 -0.1622248 -0.3469275), wk = 0.0160000 k( 44) = ( 0.4000000 0.0535974 -0.1838585), wk = 0.0160000 k( 45) = ( 0.4000000 0.0535974 0.0404966), wk = 0.0160000 k( 46) = ( 0.4000000 0.0535974 0.2648517), wk = 0.0160000 k( 47) = ( 0.4000000 0.0535974 -0.6325687), wk = 0.0160000 k( 48) = ( 0.4000000 0.0535974 -0.4082136), wk = 0.0160000 k( 49) = ( 0.4000000 0.2694196 -0.2451447), wk = 0.0160000 k( 50) = ( 0.4000000 0.2694196 -0.0207896), wk = 0.0160000 k( 51) = ( 0.4000000 0.2694196 0.2035656), wk = 0.0160000 k( 52) = ( 0.4000000 0.2694196 -0.6938549), wk = 0.0160000 k( 53) = ( 0.4000000 0.2694196 -0.4694998), wk = 0.0160000 k( 54) = ( 0.4000000 -0.5938692 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.5938692 0.2243551), wk = 0.0160000 k( 56) = ( 0.4000000 -0.5938692 0.4487102), wk = 0.0160000 k( 57) = ( 0.4000000 -0.5938692 -0.4487102), wk = 0.0160000 k( 58) = ( 0.4000000 -0.5938692 -0.2243551), wk = 0.0160000 k( 59) = ( 0.4000000 -0.3780470 -0.0612862), wk = 0.0160000 k( 60) = ( 0.4000000 -0.3780470 0.1630689), wk = 0.0160000 k( 61) = ( 0.4000000 -0.3780470 0.3874241), wk = 0.0160000 k( 62) = ( 0.4000000 -0.3780470 -0.5099964), wk = 0.0160000 k( 63) = ( 0.4000000 -0.3780470 -0.2856413), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 77131 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 29683 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 216, 50) NL pseudopotentials 0.33 Mb ( 108, 202) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2143) G-vector shells 0.01 Mb ( 1751) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 216, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.31 Mb ( 202, 2, 50) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 41.99658, renormalised to 42.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 36.0 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 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 13.0 secs total energy = -95.49127310 Ry Harris-Foulkes estimate = -96.90335651 Ry estimated scf accuracy < 1.90972791 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-03, avg # of iterations = 3.5 total cpu time spent up to now is 22.1 secs total energy = -95.70540617 Ry Harris-Foulkes estimate = -97.10714067 Ry estimated scf accuracy < 2.94845253 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-03, avg # of iterations = 2.5 total cpu time spent up to now is 29.1 secs total energy = -96.33082361 Ry Harris-Foulkes estimate = -96.34568374 Ry estimated scf accuracy < 0.03793749 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-05, avg # of iterations = 5.7 total cpu time spent up to now is 38.7 secs total energy = -96.34268255 Ry Harris-Foulkes estimate = -96.34564463 Ry estimated scf accuracy < 0.00671738 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 3.2 total cpu time spent up to now is 46.1 secs total energy = -96.34407570 Ry Harris-Foulkes estimate = -96.34424547 Ry estimated scf accuracy < 0.00040554 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-07, avg # of iterations = 3.2 total cpu time spent up to now is 54.1 secs total energy = -96.34418067 Ry Harris-Foulkes estimate = -96.34421731 Ry estimated scf accuracy < 0.00008542 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 61.1 secs total energy = -96.34420048 Ry Harris-Foulkes estimate = -96.34420070 Ry estimated scf accuracy < 0.00000170 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-09, avg # of iterations = 2.2 total cpu time spent up to now is 68.5 secs total energy = -96.34420093 Ry Harris-Foulkes estimate = -96.34420095 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 2.3 total cpu time spent up to now is 75.7 secs total energy = -96.34420095 Ry Harris-Foulkes estimate = -96.34420097 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 82.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3717 PWs) bands (ev): -8.4639 -8.4639 -5.4161 -5.4161 -3.5515 -3.5515 -3.5513 -3.5513 -3.2759 -3.2759 -0.7396 -0.7396 -0.7395 -0.7395 0.5881 0.5881 1.1199 1.1199 1.1199 1.1199 1.6486 1.6486 1.6622 1.6622 2.0756 2.0756 2.3799 2.3799 3.0482 3.0482 4.5847 4.5847 6.1317 6.1317 6.1533 6.1533 6.3326 6.3326 6.3334 6.3334 7.6752 7.6752 10.2220 10.2220 10.2229 10.2229 10.8272 10.8272 10.8564 10.8564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9411 0.9411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2244 ( 3725 PWs) bands (ev): -8.3433 -8.3433 -5.7260 -5.7260 -3.5409 -3.5409 -3.5335 -3.5335 -3.3504 -3.3504 -0.8074 -0.8074 -0.6237 -0.6237 0.6069 0.6069 0.6485 0.6485 0.7285 0.7285 1.6270 1.6270 2.6300 2.6300 2.7273 2.7273 3.1804 3.1804 3.5367 3.5367 4.2731 4.2731 5.4487 5.4487 5.8569 5.8569 6.0164 6.0164 6.3581 6.3581 7.5582 7.5582 8.9926 8.9926 9.3794 9.3794 10.6118 10.6118 11.9170 11.9170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4487 ( 3700 PWs) bands (ev): -8.0895 -8.0895 -6.2492 -6.2492 -3.6644 -3.6644 -3.4971 -3.4971 -3.2554 -3.2554 -1.0594 -1.0594 -0.9074 -0.9074 0.3458 0.3458 0.6762 0.6762 1.6190 1.6190 1.9463 1.9463 3.1966 3.1966 3.3293 3.3293 3.8800 3.8800 4.1803 4.1803 4.4232 4.4232 4.5919 4.5919 5.5141 5.5141 5.7894 5.7894 6.3884 6.3884 6.9186 6.9186 7.8087 7.8087 8.6287 8.6287 9.6603 9.6603 11.2532 11.2532 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2158-0.0613 ( 3725 PWs) bands (ev): -8.3433 -8.3433 -5.7260 -5.7260 -3.5409 -3.5409 -3.5335 -3.5335 -3.3504 -3.3504 -0.8074 -0.8074 -0.6237 -0.6237 0.6069 0.6069 0.6485 0.6485 0.7285 0.7285 1.6270 1.6270 2.6300 2.6300 2.7273 2.7273 3.1804 3.1804 3.5367 3.5367 4.2731 4.2731 5.4487 5.4487 5.8569 5.8569 6.0164 6.0164 6.3581 6.3581 7.5582 7.5582 8.9926 8.9926 9.3794 9.3794 10.6118 10.6118 11.9170 11.9170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2158 0.1631 ( 3720 PWs) bands (ev): -8.2908 -8.2908 -5.7102 -5.7102 -3.8014 -3.8014 -3.5738 -3.5738 -3.4392 -3.4392 -0.7190 -0.7190 -0.1674 -0.1674 0.0182 0.0182 0.8820 0.8820 1.0457 1.0457 1.6416 1.6416 2.1140 2.1140 2.5518 2.5518 3.8311 3.8311 4.0128 4.0128 4.3562 4.3562 5.3948 5.3948 5.6434 5.6434 6.0773 6.0773 6.2530 6.2530 7.4633 7.4633 8.3604 8.3604 10.2194 10.2194 10.8540 10.8540 11.4941 11.4941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2158 0.3874 ( 3725 PWs) bands (ev): -8.0780 -8.0780 -6.0533 -6.0533 -3.9386 -3.9386 -3.7920 -3.7920 -3.4529 -3.4529 -0.7895 -0.7895 -0.2673 -0.2673 0.4576 0.4576 0.6609 0.6609 1.4459 1.4459 1.9396 1.9396 2.8529 2.8529 3.2772 3.2772 3.7019 3.7019 4.1575 4.1575 4.4518 4.4518 4.9172 4.9172 5.4893 5.4893 5.7428 5.7428 6.0102 6.0102 7.5830 7.5830 7.7545 7.7545 9.5276 9.5276 9.9205 9.9205 11.0593 11.0593 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 0.9999 0.9999 0.0448 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2158-0.5100 ( 3701 PWs) bands (ev): -7.9908 -7.9908 -6.2405 -6.2405 -4.1345 -4.1345 -3.5808 -3.5808 -3.4047 -3.4047 -0.9091 -0.9091 -0.2037 -0.2037 0.3801 0.3801 0.8412 0.8412 1.4240 1.4240 2.0654 2.0654 3.2333 3.2333 3.5207 3.5207 3.7116 3.7116 4.1751 4.1751 4.4849 4.4849 4.8741 4.8741 5.4345 5.4345 5.5292 5.5292 5.7783 5.7783 7.0301 7.0301 7.9775 7.9775 8.5503 8.5503 10.0514 10.0514 11.2151 11.2153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2158-0.2856 ( 3713 PWs) bands (ev): -8.1867 -8.1867 -5.9945 -5.9945 -3.9496 -3.9496 -3.4190 -3.4190 -3.3461 -3.3461 -0.8944 -0.8944 -0.2857 -0.2857 0.3065 0.3065 0.6885 0.6885 1.1652 1.1652 2.0490 2.0490 2.4009 2.4009 3.3754 3.3754 3.7944 3.7944 3.9486 3.9486 4.0261 4.0261 5.3695 5.3695 5.4740 5.4740 5.8008 5.8008 6.0284 6.0284 7.0315 7.0315 8.0728 8.0728 8.7770 8.7770 11.3236 11.3236 11.3912 11.3912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4316-0.1226 ( 3700 PWs) bands (ev): -8.0895 -8.0895 -6.2492 -6.2492 -3.6644 -3.6644 -3.4970 -3.4970 -3.2554 -3.2554 -1.0594 -1.0594 -0.9074 -0.9074 0.3458 0.3458 0.6762 0.6762 1.6190 1.6190 1.9463 1.9463 3.1966 3.1966 3.3293 3.3293 3.8799 3.8799 4.1802 4.1802 4.4232 4.4232 4.5919 4.5919 5.5141 5.5141 5.7894 5.7894 6.3884 6.3884 6.9186 6.9186 7.8087 7.8087 8.6287 8.6287 9.6603 9.6603 11.2531 11.2532 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4316 0.1018 ( 3725 PWs) bands (ev): -8.0780 -8.0780 -6.0533 -6.0533 -3.9386 -3.9386 -3.7920 -3.7920 -3.4529 -3.4529 -0.7895 -0.7895 -0.2673 -0.2673 0.4576 0.4576 0.6610 0.6610 1.4458 1.4458 1.9396 1.9396 2.8529 2.8529 3.2772 3.2772 3.7019 3.7019 4.1575 4.1575 4.4518 4.4518 4.9172 4.9172 5.4894 5.4894 5.7428 5.7428 6.0102 6.0102 7.5830 7.5830 7.7545 7.7545 9.5276 9.5276 9.9205 9.9205 11.0593 11.0593 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 0.9999 0.9999 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4316 0.3261 ( 3722 PWs) bands (ev): -7.9677 -7.9677 -5.8891 -5.8891 -4.4649 -4.4649 -4.1095 -4.1095 -3.5737 -3.5737 -0.8635 -0.8635 0.6787 0.6787 0.9577 0.9577 1.1858 1.1858 1.4018 1.4018 2.2830 2.2830 2.3190 2.3190 2.6122 2.6122 4.0384 4.0384 4.0937 4.0937 4.3627 4.3627 4.4688 4.4688 5.0746 5.0746 5.6013 5.6013 6.3728 6.3728 7.6909 7.6909 8.5609 8.5609 9.8172 9.8172 10.5155 10.5155 10.5765 10.5765 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 0.8343 0.8343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4316-0.5713 ( 3710 PWs) bands (ev): -7.9086 -7.9086 -6.0295 -6.0295 -4.5909 -4.5909 -3.9295 -3.9295 -3.5644 -3.5644 -0.8177 -0.8177 0.7266 0.7266 0.7626 0.7626 0.9135 0.9135 1.5615 1.5615 2.2319 2.2319 2.7113 2.7113 3.4206 3.4206 3.4713 3.4713 4.0572 4.0572 4.3882 4.3882 4.5246 4.5246 5.1355 5.1355 5.5789 5.5789 5.9373 5.9373 7.5888 7.5888 8.7309 8.7309 9.2102 9.2102 10.2397 10.2397 10.4955 10.4955 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4316-0.3469 ( 3701 PWs) bands (ev): -7.9908 -7.9908 -6.2405 -6.2405 -4.1345 -4.1345 -3.5808 -3.5808 -3.4048 -3.4048 -0.9091 -0.9091 -0.2037 -0.2037 0.3801 0.3801 0.8412 0.8412 1.4240 1.4240 2.0654 2.0654 3.2333 3.2333 3.5207 3.5207 3.7116 3.7116 4.1751 4.1751 4.4849 4.4849 4.8741 4.8741 5.4345 5.4345 5.5292 5.5292 5.7783 5.7783 7.0301 7.0301 7.9775 7.9775 8.5503 8.5503 10.0514 10.0514 11.2151 11.2152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0811-0.0613 ( 3725 PWs) bands (ev): -8.3433 -8.3433 -5.7260 -5.7260 -3.5409 -3.5409 -3.5335 -3.5335 -3.3504 -3.3504 -0.8074 -0.8074 -0.6237 -0.6237 0.6069 0.6069 0.6485 0.6485 0.7285 0.7285 1.6270 1.6270 2.6300 2.6300 2.7273 2.7273 3.1804 3.1804 3.5367 3.5367 4.2731 4.2731 5.4487 5.4487 5.8569 5.8569 6.0164 6.0164 6.3580 6.3580 7.5582 7.5582 8.9925 8.9925 9.3794 9.3794 10.6118 10.6118 11.9169 11.9169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0811 0.1631 ( 3720 PWs) bands (ev): -8.2908 -8.2908 -5.7102 -5.7102 -3.8014 -3.8014 -3.5738 -3.5738 -3.4392 -3.4392 -0.7190 -0.7190 -0.1674 -0.1674 0.0182 0.0182 0.8820 0.8820 1.0457 1.0457 1.6416 1.6416 2.1140 2.1140 2.5518 2.5518 3.8311 3.8311 4.0129 4.0129 4.3562 4.3562 5.3949 5.3949 5.6433 5.6433 6.0772 6.0772 6.2530 6.2530 7.4632 7.4632 8.3604 8.3604 10.2194 10.2194 10.8540 10.8540 11.4941 11.4941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0811 0.3874 ( 3725 PWs) bands (ev): -8.0780 -8.0780 -6.0533 -6.0533 -3.9386 -3.9386 -3.7920 -3.7920 -3.4530 -3.4530 -0.7895 -0.7895 -0.2672 -0.2672 0.4576 0.4576 0.6610 0.6610 1.4458 1.4458 1.9396 1.9396 2.8529 2.8529 3.2772 3.2772 3.7019 3.7019 4.1575 4.1575 4.4518 4.4518 4.9172 4.9172 5.4894 5.4894 5.7428 5.7428 6.0102 6.0102 7.5829 7.5829 7.7545 7.7545 9.5276 9.5276 9.9205 9.9205 11.0593 11.0593 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 0.9999 0.9999 0.0448 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0811-0.5100 ( 3701 PWs) bands (ev): -7.9908 -7.9908 -6.2405 -6.2405 -4.1345 -4.1345 -3.5807 -3.5807 -3.4048 -3.4048 -0.9092 -0.9092 -0.2036 -0.2036 0.3801 0.3801 0.8412 0.8412 1.4240 1.4240 2.0654 2.0654 3.2333 3.2333 3.5207 3.5207 3.7116 3.7116 4.1751 4.1751 4.4848 4.4848 4.8741 4.8741 5.4345 5.4345 5.5292 5.5292 5.7783 5.7783 7.0302 7.0302 7.9775 7.9775 8.5503 8.5503 10.0514 10.0514 11.2152 11.2153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0811-0.2856 ( 3713 PWs) bands (ev): -8.1867 -8.1867 -5.9945 -5.9945 -3.9497 -3.9497 -3.4190 -3.4190 -3.3460 -3.3460 -0.8944 -0.8944 -0.2857 -0.2857 0.3065 0.3065 0.6885 0.6885 1.1652 1.1652 2.0490 2.0490 2.4008 2.4008 3.3755 3.3755 3.7944 3.7944 3.9485 3.9485 4.0261 4.0261 5.3695 5.3695 5.4740 5.4740 5.8008 5.8008 6.0284 6.0284 7.0315 7.0315 8.0729 8.0729 8.7770 8.7770 11.3236 11.3236 11.3912 11.3912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1347-0.1226 ( 3720 PWs) bands (ev): -8.2908 -8.2908 -5.7102 -5.7102 -3.8014 -3.8014 -3.5738 -3.5738 -3.4392 -3.4392 -0.7190 -0.7190 -0.1674 -0.1674 0.0182 0.0182 0.8820 0.8820 1.0457 1.0457 1.6416 1.6416 2.1140 2.1140 2.5518 2.5518 3.8311 3.8311 4.0129 4.0129 4.3562 4.3562 5.3949 5.3949 5.6433 5.6433 6.0773 6.0773 6.2530 6.2530 7.4633 7.4633 8.3604 8.3604 10.2194 10.2194 10.8540 10.8540 11.4941 11.4941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1347 0.1018 ( 3712 PWs) bands (ev): -8.2916 -8.2916 -5.6619 -5.6619 -3.6618 -3.6618 -3.6617 -3.6617 -3.4699 -3.4699 -0.2640 -0.2640 -0.2634 -0.2634 0.0548 0.0548 0.0595 0.0595 0.4786 0.4786 1.1105 1.1105 3.1171 3.1171 3.1262 3.1262 3.4084 3.4084 4.3846 4.3846 4.7425 4.7425 5.3782 5.3782 5.3791 5.3791 6.3920 6.3920 6.4144 6.4144 7.3811 7.3811 9.3251 9.3251 9.3337 9.3337 10.8477 10.8477 11.4954 11.4981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1347 0.3261 ( 3729 PWs) bands (ev): -8.1041 -8.1041 -5.9791 -5.9791 -3.8345 -3.8345 -3.6581 -3.6581 -3.5919 -3.5919 -0.6444 -0.6444 -0.1873 -0.1873 0.0580 0.0580 0.1458 0.1458 0.9766 0.9766 1.8923 1.8923 2.6516 2.6516 3.8519 3.8519 4.1521 4.1521 4.5032 4.5032 4.7249 4.7249 4.8739 4.8739 5.3438 5.3438 6.1468 6.1468 6.2067 6.2067 7.4673 7.4673 8.1531 8.1531 8.9401 8.9401 10.7558 10.7558 10.9209 10.9209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1347-0.5713 ( 3707 PWs) bands (ev): -7.9547 -7.9547 -6.2373 -6.2373 -3.9648 -3.9648 -3.7046 -3.7046 -3.6722 -3.6722 -0.6069 -0.6069 -0.2152 -0.2152 0.3596 0.3596 0.5652 0.5652 1.2857 1.2857 2.0886 2.0886 3.0627 3.0627 3.7565 3.7565 3.8348 3.8348 4.2695 4.2695 4.5029 4.5029 5.0441 5.0441 5.4414 5.4414 5.6313 5.6313 6.0046 6.0046 7.6380 7.6380 7.9295 7.9295 7.9614 7.9614 10.1547 10.1547 11.1791 11.1791 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1347-0.3469 ( 3701 PWs) bands (ev): -8.1026 -8.1026 -6.0261 -6.0261 -3.8912 -3.8912 -3.8256 -3.8256 -3.5154 -3.5154 -0.3197 -0.3197 -0.2739 -0.2739 0.3154 0.3154 0.7749 0.7749 1.0677 1.0677 2.0347 2.0347 2.9340 2.9340 3.0955 3.0955 3.7492 3.7492 3.9769 3.9769 4.2154 4.2154 5.2835 5.2835 5.4256 5.4256 5.4849 5.4849 6.1771 6.1771 7.2201 7.2201 7.8228 7.8228 8.9052 8.9052 10.8783 10.8783 11.8203 11.8203 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3505-0.1839 ( 3725 PWs) bands (ev): -8.0780 -8.0780 -6.0533 -6.0533 -3.9386 -3.9386 -3.7920 -3.7920 -3.4529 -3.4529 -0.7895 -0.7895 -0.2672 -0.2672 0.4576 0.4576 0.6610 0.6610 1.4458 1.4458 1.9396 1.9396 2.8529 2.8529 3.2772 3.2772 3.7019 3.7019 4.1575 4.1575 4.4518 4.4518 4.9172 4.9172 5.4894 5.4894 5.7428 5.7428 6.0102 6.0102 7.5830 7.5830 7.7545 7.7545 9.5276 9.5276 9.9205 9.9205 11.0593 11.0593 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 0.9999 0.9999 0.0448 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3505 0.0405 ( 3729 PWs) bands (ev): -8.1041 -8.1041 -5.9791 -5.9791 -3.8345 -3.8345 -3.6581 -3.6581 -3.5919 -3.5919 -0.6443 -0.6443 -0.1873 -0.1873 0.0580 0.0580 0.1458 0.1458 0.9766 0.9766 1.8923 1.8923 2.6516 2.6516 3.8519 3.8519 4.1521 4.1521 4.5032 4.5032 4.7249 4.7249 4.8739 4.8739 5.3438 5.3438 6.1468 6.1468 6.2067 6.2067 7.4673 7.4673 8.1531 8.1531 8.9401 8.9401 10.7558 10.7558 10.9208 10.9208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3505 0.2649 ( 3717 PWs) bands (ev): -7.9916 -7.9916 -5.9993 -5.9993 -3.9910 -3.9910 -3.9709 -3.9709 -3.6642 -3.6642 -0.3311 -0.3311 -0.1836 -0.1836 0.0461 0.0461 0.3743 0.3743 0.8931 0.8931 2.0142 2.0142 3.3879 3.3879 3.4222 3.4222 4.0712 4.0712 4.4578 4.4578 4.7686 4.7686 4.8575 4.8575 5.4700 5.4700 5.9553 5.9553 6.4414 6.4414 7.5815 7.5815 8.0491 8.0491 9.3655 9.3655 10.1479 10.1479 10.5449 10.5449 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3505-0.6326 ( 3712 PWs) bands (ev): -7.8814 -7.8814 -6.0886 -6.0886 -4.3897 -4.3897 -4.0478 -4.0478 -3.5902 -3.5902 -0.3226 -0.3226 -0.0814 -0.0814 0.4825 0.4825 1.0021 1.0021 1.0675 1.0675 2.1948 2.1948 2.7507 2.7507 3.5867 3.5867 4.0653 4.0653 4.4779 4.4779 4.5040 4.5040 4.6485 4.6485 5.5036 5.5036 5.6740 5.6740 6.0894 6.0894 7.4657 7.4657 8.1299 8.1299 8.9909 8.9909 10.3932 10.3932 10.7314 10.7314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3505-0.4082 ( 3709 PWs) bands (ev): -7.9448 -7.9448 -6.0950 -6.0950 -4.3632 -4.3632 -3.9894 -3.9894 -3.4553 -3.4553 -0.2329 -0.2329 -0.1155 -0.1155 0.3536 0.3536 1.0857 1.0857 1.4109 1.4109 2.2388 2.2388 2.6219 2.6219 3.4053 3.4053 3.8744 3.8744 4.1081 4.1081 4.5106 4.5106 4.8320 4.8320 5.2429 5.2429 5.4523 5.4523 5.9179 5.9179 7.4499 7.4499 7.7539 7.7539 9.1105 9.1105 10.3996 10.3996 11.1291 11.1291 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 0.0466 0.0466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5128 0.0613 ( 3701 PWs) bands (ev): -7.9908 -7.9908 -6.2405 -6.2405 -4.1345 -4.1345 -3.5807 -3.5807 -3.4048 -3.4048 -0.9091 -0.9091 -0.2036 -0.2036 0.3801 0.3801 0.8412 0.8412 1.4240 1.4240 2.0654 2.0654 3.2333 3.2333 3.5207 3.5207 3.7116 3.7116 4.1751 4.1751 4.4849 4.4849 4.8741 4.8741 5.4345 5.4345 5.5292 5.5292 5.7783 5.7783 7.0302 7.0302 7.9775 7.9775 8.5503 8.5503 10.0514 10.0514 11.2151 11.2153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5128 0.2856 ( 3707 PWs) bands (ev): -7.9547 -7.9547 -6.2373 -6.2373 -3.9648 -3.9648 -3.7045 -3.7045 -3.6722 -3.6722 -0.6069 -0.6069 -0.2152 -0.2152 0.3596 0.3596 0.5652 0.5652 1.2857 1.2857 2.0886 2.0886 3.0626 3.0626 3.7565 3.7565 3.8348 3.8348 4.2695 4.2695 4.5029 4.5029 5.0441 5.0441 5.4414 5.4414 5.6313 5.6313 6.0046 6.0046 7.6380 7.6380 7.9294 7.9294 7.9614 7.9614 10.1547 10.1547 11.1791 11.1791 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5128 0.5100 ( 3712 PWs) bands (ev): -7.8814 -7.8814 -6.0886 -6.0886 -4.3897 -4.3897 -4.0478 -4.0478 -3.5902 -3.5902 -0.3226 -0.3226 -0.0814 -0.0814 0.4825 0.4825 1.0021 1.0021 1.0675 1.0675 2.1948 2.1948 2.7507 2.7507 3.5867 3.5867 4.0653 4.0653 4.4779 4.4779 4.5040 4.5040 4.6485 4.6485 5.5036 5.5036 5.6740 5.6740 6.0894 6.0894 7.4657 7.4657 8.1300 8.1300 8.9909 8.9909 10.3932 10.3932 10.7314 10.7314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5128-0.3874 ( 3715 PWs) bands (ev): -7.8733 -7.8733 -5.9960 -5.9960 -4.5596 -4.5596 -4.0548 -4.0548 -3.7213 -3.7213 -0.3295 -0.3295 0.4151 0.4151 0.6016 0.6016 1.0047 1.0047 1.1746 1.1746 2.1963 2.1963 2.8596 2.8596 3.2796 3.2796 4.0238 4.0238 4.0339 4.0339 4.4233 4.4233 4.5754 4.5754 5.2243 5.2243 5.6592 5.6592 6.3921 6.3921 7.2897 7.2897 8.8408 8.8408 9.0054 9.0054 10.3454 10.3454 10.4799 10.4799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5128-0.1631 ( 3709 PWs) bands (ev): -7.9448 -7.9448 -6.0950 -6.0950 -4.3632 -4.3632 -3.9894 -3.9894 -3.4553 -3.4553 -0.2329 -0.2329 -0.1155 -0.1155 0.3536 0.3536 1.0857 1.0857 1.4109 1.4109 2.2388 2.2388 2.6218 2.6218 3.4053 3.4053 3.8744 3.8744 4.1081 4.1081 4.5106 4.5106 4.8320 4.8320 5.2429 5.2429 5.4523 5.4523 5.9179 5.9179 7.4499 7.4499 7.7540 7.7540 9.1105 9.1105 10.3996 10.3996 11.1291 11.1291 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 0.0465 0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2969 0.0000 ( 3713 PWs) bands (ev): -8.1867 -8.1867 -5.9945 -5.9945 -3.9497 -3.9497 -3.4190 -3.4190 -3.3460 -3.3460 -0.8944 -0.8944 -0.2857 -0.2857 0.3065 0.3065 0.6885 0.6885 1.1652 1.1652 2.0490 2.0490 2.4008 2.4008 3.3754 3.3754 3.7944 3.7944 3.9486 3.9486 4.0261 4.0261 5.3695 5.3695 5.4740 5.4740 5.8008 5.8008 6.0284 6.0284 7.0315 7.0315 8.0728 8.0728 8.7770 8.7770 11.3236 11.3236 11.3912 11.3912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2969 0.2244 ( 3701 PWs) bands (ev): -8.1026 -8.1026 -6.0261 -6.0261 -3.8912 -3.8912 -3.8256 -3.8256 -3.5154 -3.5154 -0.3197 -0.3197 -0.2739 -0.2739 0.3154 0.3154 0.7749 0.7749 1.0676 1.0676 2.0347 2.0347 2.9340 2.9340 3.0955 3.0955 3.7491 3.7491 3.9769 3.9769 4.2155 4.2155 5.2835 5.2835 5.4256 5.4256 5.4849 5.4849 6.1771 6.1771 7.2201 7.2201 7.8228 7.8228 8.9052 8.9052 10.8783 10.8783 11.8203 11.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2969 0.4487 ( 3709 PWs) bands (ev): -7.9448 -7.9448 -6.0950 -6.0950 -4.3632 -4.3632 -3.9894 -3.9894 -3.4553 -3.4553 -0.2329 -0.2329 -0.1155 -0.1155 0.3536 0.3536 1.0857 1.0857 1.4109 1.4109 2.2388 2.2388 2.6219 2.6219 3.4053 3.4053 3.8744 3.8744 4.1081 4.1081 4.5106 4.5106 4.8320 4.8320 5.2429 5.2429 5.4523 5.4523 5.9180 5.9180 7.4499 7.4499 7.7539 7.7539 9.1105 9.1105 10.3995 10.3995 11.1291 11.1291 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 0.0467 0.0467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2969-0.4487 ( 3709 PWs) bands (ev): -7.9448 -7.9448 -6.0950 -6.0950 -4.3632 -4.3632 -3.9895 -3.9895 -3.4553 -3.4553 -0.2329 -0.2329 -0.1155 -0.1155 0.3536 0.3536 1.0857 1.0857 1.4109 1.4109 2.2388 2.2388 2.6218 2.6218 3.4053 3.4053 3.8744 3.8744 4.1081 4.1081 4.5106 4.5106 4.8320 4.8320 5.2429 5.2429 5.4523 5.4523 5.9179 5.9179 7.4499 7.4499 7.7540 7.7540 9.1105 9.1105 10.3996 10.3996 11.1291 11.1291 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 0.0465 0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2969-0.2244 ( 3701 PWs) bands (ev): -8.1026 -8.1026 -6.0261 -6.0261 -3.8912 -3.8912 -3.8256 -3.8256 -3.5153 -3.5153 -0.3196 -0.3196 -0.2739 -0.2739 0.3154 0.3154 0.7749 0.7749 1.0677 1.0677 2.0347 2.0347 2.9339 2.9339 3.0955 3.0955 3.7492 3.7492 3.9769 3.9769 4.2154 4.2154 5.2835 5.2835 5.4256 5.4256 5.4849 5.4849 6.1771 6.1771 7.2202 7.2202 7.8228 7.8228 8.9052 8.9052 10.8783 10.8783 11.8203 11.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1622-0.1226 ( 3700 PWs) bands (ev): -8.0895 -8.0895 -6.2492 -6.2492 -3.6644 -3.6644 -3.4971 -3.4971 -3.2554 -3.2554 -1.0594 -1.0594 -0.9074 -0.9074 0.3458 0.3458 0.6762 0.6762 1.6190 1.6190 1.9463 1.9463 3.1966 3.1966 3.3293 3.3293 3.8800 3.8800 4.1803 4.1803 4.4232 4.4232 4.5919 4.5919 5.5141 5.5141 5.7894 5.7894 6.3883 6.3883 6.9186 6.9186 7.8087 7.8087 8.6287 8.6287 9.6603 9.6603 11.2532 11.2532 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1622 0.1018 ( 3725 PWs) bands (ev): -8.0780 -8.0780 -6.0533 -6.0533 -3.9386 -3.9386 -3.7920 -3.7920 -3.4529 -3.4529 -0.7895 -0.7895 -0.2673 -0.2673 0.4577 0.4577 0.6609 0.6609 1.4458 1.4458 1.9396 1.9396 2.8530 2.8530 3.2772 3.2772 3.7019 3.7019 4.1575 4.1575 4.4518 4.4518 4.9172 4.9172 5.4893 5.4893 5.7428 5.7428 6.0102 6.0102 7.5829 7.5829 7.7545 7.7545 9.5276 9.5276 9.9205 9.9205 11.0593 11.0593 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 0.9999 0.9999 0.0448 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1622 0.3261 ( 3722 PWs) bands (ev): -7.9677 -7.9677 -5.8891 -5.8891 -4.4649 -4.4649 -4.1094 -4.1094 -3.5738 -3.5738 -0.8635 -0.8635 0.6787 0.6787 0.9577 0.9577 1.1858 1.1858 1.4017 1.4017 2.2830 2.2830 2.3190 2.3190 2.6123 2.6123 4.0385 4.0385 4.0937 4.0937 4.3626 4.3626 4.4688 4.4688 5.0745 5.0745 5.6014 5.6014 6.3728 6.3728 7.6909 7.6909 8.5608 8.5608 9.8172 9.8172 10.5155 10.5155 10.5765 10.5765 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 0.8344 0.8344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1622-0.5713 ( 3710 PWs) bands (ev): -7.9086 -7.9086 -6.0295 -6.0295 -4.5909 -4.5909 -3.9294 -3.9294 -3.5644 -3.5644 -0.8177 -0.8177 0.7266 0.7266 0.7626 0.7626 0.9135 0.9135 1.5614 1.5614 2.2319 2.2319 2.7113 2.7113 3.4206 3.4206 3.4713 3.4713 4.0571 4.0571 4.3882 4.3882 4.5246 4.5246 5.1354 5.1354 5.5790 5.5790 5.9374 5.9374 7.5888 7.5888 8.7308 8.7308 9.2102 9.2102 10.2397 10.2397 10.4955 10.4955 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1622-0.3469 ( 3701 PWs) bands (ev): -7.9908 -7.9908 -6.2405 -6.2405 -4.1345 -4.1345 -3.5808 -3.5808 -3.4047 -3.4047 -0.9092 -0.9092 -0.2036 -0.2036 0.3801 0.3801 0.8413 0.8413 1.4240 1.4240 2.0654 2.0654 3.2333 3.2333 3.5207 3.5207 3.7116 3.7116 4.1751 4.1751 4.4849 4.4849 4.8742 4.8742 5.4345 5.4345 5.5292 5.5292 5.7783 5.7783 7.0302 7.0302 7.9775 7.9775 8.5503 8.5503 10.0514 10.0514 11.2150 11.2152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0536-0.1839 ( 3725 PWs) bands (ev): -8.0780 -8.0780 -6.0533 -6.0533 -3.9386 -3.9386 -3.7920 -3.7920 -3.4529 -3.4529 -0.7895 -0.7895 -0.2673 -0.2673 0.4577 0.4577 0.6609 0.6609 1.4459 1.4459 1.9396 1.9396 2.8529 2.8529 3.2772 3.2772 3.7019 3.7019 4.1575 4.1575 4.4518 4.4518 4.9172 4.9172 5.4893 5.4893 5.7428 5.7428 6.0102 6.0102 7.5830 7.5830 7.7545 7.7545 9.5276 9.5276 9.9205 9.9205 11.0593 11.0593 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 0.9999 0.9999 0.0448 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0536 0.0405 ( 3729 PWs) bands (ev): -8.1041 -8.1041 -5.9791 -5.9791 -3.8345 -3.8345 -3.6581 -3.6581 -3.5919 -3.5919 -0.6444 -0.6444 -0.1873 -0.1873 0.0580 0.0580 0.1457 0.1457 0.9766 0.9766 1.8923 1.8923 2.6516 2.6516 3.8519 3.8519 4.1521 4.1521 4.5032 4.5032 4.7249 4.7249 4.8739 4.8739 5.3438 5.3438 6.1468 6.1468 6.2067 6.2067 7.4673 7.4673 8.1530 8.1530 8.9401 8.9401 10.7558 10.7558 10.9209 10.9209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0536 0.2649 ( 3717 PWs) bands (ev): -7.9916 -7.9916 -5.9993 -5.9993 -3.9910 -3.9910 -3.9709 -3.9709 -3.6643 -3.6643 -0.3311 -0.3311 -0.1836 -0.1836 0.0461 0.0461 0.3742 0.3742 0.8931 0.8931 2.0142 2.0142 3.3879 3.3879 3.4223 3.4223 4.0712 4.0712 4.4577 4.4577 4.7685 4.7685 4.8574 4.8574 5.4700 5.4700 5.9553 5.9553 6.4414 6.4414 7.5815 7.5815 8.0490 8.0490 9.3656 9.3656 10.1479 10.1479 10.5449 10.5449 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0536-0.6326 ( 3712 PWs) bands (ev): -7.8814 -7.8814 -6.0886 -6.0886 -4.3897 -4.3897 -4.0478 -4.0478 -3.5902 -3.5902 -0.3226 -0.3226 -0.0813 -0.0813 0.4825 0.4825 1.0021 1.0021 1.0675 1.0675 2.1948 2.1948 2.7507 2.7507 3.5867 3.5867 4.0653 4.0653 4.4778 4.4778 4.5039 4.5039 4.6485 4.6485 5.5037 5.5037 5.6740 5.6740 6.0894 6.0894 7.4657 7.4657 8.1300 8.1300 8.9908 8.9908 10.3932 10.3932 10.7314 10.7314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0536-0.4082 ( 3709 PWs) bands (ev): -7.9448 -7.9448 -6.0950 -6.0950 -4.3632 -4.3632 -3.9895 -3.9895 -3.4553 -3.4553 -0.2329 -0.2329 -0.1154 -0.1154 0.3536 0.3536 1.0857 1.0857 1.4108 1.4108 2.2388 2.2388 2.6218 2.6218 3.4053 3.4053 3.8744 3.8744 4.1081 4.1081 4.5106 4.5106 4.8320 4.8320 5.2429 5.2429 5.4523 5.4523 5.9180 5.9180 7.4499 7.4499 7.7539 7.7539 9.1105 9.1105 10.3995 10.3995 11.1291 11.1291 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 0.0466 0.0466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2694-0.2451 ( 3722 PWs) bands (ev): -7.9677 -7.9677 -5.8891 -5.8891 -4.4649 -4.4649 -4.1094 -4.1094 -3.5737 -3.5737 -0.8635 -0.8635 0.6787 0.6787 0.9577 0.9577 1.1858 1.1858 1.4017 1.4017 2.2830 2.2830 2.3190 2.3190 2.6123 2.6123 4.0385 4.0385 4.0937 4.0937 4.3627 4.3627 4.4688 4.4688 5.0746 5.0746 5.6013 5.6013 6.3728 6.3728 7.6909 7.6909 8.5609 8.5609 9.8172 9.8172 10.5155 10.5155 10.5764 10.5765 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 0.8343 0.8343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2694-0.0208 ( 3717 PWs) bands (ev): -7.9916 -7.9916 -5.9993 -5.9993 -3.9910 -3.9910 -3.9709 -3.9709 -3.6643 -3.6643 -0.3311 -0.3311 -0.1836 -0.1836 0.0461 0.0461 0.3742 0.3742 0.8931 0.8931 2.0142 2.0142 3.3879 3.3879 3.4222 3.4222 4.0712 4.0712 4.4577 4.4577 4.7685 4.7685 4.8575 4.8575 5.4700 5.4700 5.9553 5.9553 6.4414 6.4414 7.5815 7.5815 8.0490 8.0490 9.3655 9.3655 10.1479 10.1479 10.5449 10.5449 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2694 0.2036 ( 3739 PWs) bands (ev): -7.9110 -7.9110 -6.1759 -6.1759 -3.7994 -3.7994 -3.7992 -3.7992 -3.7235 -3.7235 -0.6592 -0.6592 -0.6535 -0.6535 -0.3419 -0.3419 0.7586 0.7586 0.7588 0.7588 2.0247 2.0247 3.6529 3.6529 3.8945 3.8945 3.8948 3.8948 4.8634 4.8634 4.8681 4.8681 5.0407 5.0407 5.9601 5.9601 6.3481 6.3481 6.3834 6.3834 7.6116 7.6116 8.4733 8.4733 8.4751 8.4751 9.3696 9.3696 10.9445 10.9445 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2694-0.6939 ( 3717 PWs) bands (ev): -7.8308 -7.8308 -6.1989 -6.1989 -4.1627 -4.1627 -3.8634 -3.8634 -3.7946 -3.7946 -0.4786 -0.4786 -0.3074 -0.3074 0.1205 0.1205 0.8017 0.8017 0.8148 0.8148 2.0742 2.0742 3.4447 3.4447 3.7797 3.7797 3.9348 3.9348 4.7326 4.7326 4.8064 4.8064 4.9391 4.9391 5.7672 5.7672 6.1566 6.1566 6.2774 6.2774 7.6371 7.6371 8.2844 8.2844 8.3361 8.3361 9.7723 9.7723 10.6975 10.6975 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2694-0.4695 ( 3715 PWs) bands (ev): -7.8733 -7.8733 -5.9960 -5.9960 -4.5596 -4.5596 -4.0547 -4.0547 -3.7213 -3.7213 -0.3295 -0.3295 0.4151 0.4151 0.6016 0.6016 1.0047 1.0047 1.1746 1.1746 2.1963 2.1963 2.8595 2.8595 3.2796 3.2796 4.0238 4.0238 4.0339 4.0339 4.4233 4.4233 4.5754 4.5754 5.2243 5.2243 5.6592 5.6592 6.3921 6.3921 7.2897 7.2897 8.8408 8.8408 9.0054 9.0054 10.3454 10.3454 10.4799 10.4799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5939 0.0000 ( 3710 PWs) bands (ev): -7.9086 -7.9086 -6.0295 -6.0295 -4.5909 -4.5909 -3.9294 -3.9294 -3.5644 -3.5644 -0.8177 -0.8177 0.7266 0.7266 0.7626 0.7626 0.9135 0.9135 1.5615 1.5615 2.2319 2.2319 2.7113 2.7113 3.4206 3.4206 3.4713 3.4713 4.0572 4.0572 4.3882 4.3882 4.5246 4.5246 5.1354 5.1354 5.5790 5.5790 5.9373 5.9373 7.5888 7.5888 8.7308 8.7308 9.2102 9.2102 10.2397 10.2397 10.4955 10.4955 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5939 0.2244 ( 3712 PWs) bands (ev): -7.8814 -7.8814 -6.0886 -6.0886 -4.3897 -4.3897 -4.0478 -4.0478 -3.5902 -3.5902 -0.3226 -0.3226 -0.0814 -0.0814 0.4825 0.4825 1.0021 1.0021 1.0675 1.0675 2.1948 2.1948 2.7507 2.7507 3.5867 3.5867 4.0653 4.0653 4.4779 4.4779 4.5039 4.5039 4.6485 4.6485 5.5037 5.5037 5.6740 5.6740 6.0894 6.0894 7.4657 7.4657 8.1300 8.1300 8.9908 8.9908 10.3932 10.3932 10.7314 10.7314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5939 0.4487 ( 3717 PWs) bands (ev): -7.8308 -7.8308 -6.1989 -6.1989 -4.1627 -4.1627 -3.8634 -3.8634 -3.7946 -3.7946 -0.4786 -0.4786 -0.3074 -0.3074 0.1205 0.1205 0.8017 0.8017 0.8148 0.8148 2.0742 2.0742 3.4447 3.4447 3.7797 3.7797 3.9348 3.9348 4.7326 4.7326 4.8064 4.8064 4.9391 4.9391 5.7672 5.7672 6.1566 6.1566 6.2774 6.2774 7.6371 7.6371 8.2844 8.2844 8.3361 8.3361 9.7723 9.7723 10.6975 10.6975 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5939-0.4487 ( 3717 PWs) bands (ev): -7.8308 -7.8308 -6.1989 -6.1989 -4.1627 -4.1627 -3.8635 -3.8635 -3.7946 -3.7946 -0.4786 -0.4786 -0.3074 -0.3074 0.1205 0.1205 0.8017 0.8017 0.8148 0.8148 2.0742 2.0742 3.4448 3.4448 3.7797 3.7797 3.9348 3.9348 4.7326 4.7326 4.8064 4.8064 4.9391 4.9391 5.7672 5.7672 6.1566 6.1566 6.2774 6.2774 7.6371 7.6371 8.2843 8.2843 8.3361 8.3361 9.7723 9.7723 10.6975 10.6975 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5939-0.2244 ( 3712 PWs) bands (ev): -7.8814 -7.8814 -6.0886 -6.0886 -4.3897 -4.3897 -4.0478 -4.0478 -3.5902 -3.5902 -0.3226 -0.3226 -0.0814 -0.0814 0.4824 0.4824 1.0021 1.0021 1.0675 1.0675 2.1948 2.1948 2.7507 2.7507 3.5867 3.5867 4.0653 4.0653 4.4779 4.4779 4.5039 4.5039 4.6485 4.6485 5.5036 5.5036 5.6740 5.6740 6.0894 6.0894 7.4657 7.4657 8.1299 8.1299 8.9909 8.9909 10.3932 10.3932 10.7314 10.7314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3780-0.0613 ( 3701 PWs) bands (ev): -7.9908 -7.9908 -6.2405 -6.2405 -4.1345 -4.1345 -3.5808 -3.5808 -3.4047 -3.4047 -0.9092 -0.9092 -0.2037 -0.2037 0.3801 0.3801 0.8412 0.8412 1.4240 1.4240 2.0654 2.0654 3.2333 3.2333 3.5207 3.5207 3.7116 3.7116 4.1751 4.1751 4.4849 4.4849 4.8741 4.8741 5.4345 5.4345 5.5292 5.5292 5.7783 5.7783 7.0302 7.0302 7.9775 7.9775 8.5503 8.5503 10.0514 10.0514 11.2151 11.2153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3780 0.1631 ( 3709 PWs) bands (ev): -7.9448 -7.9448 -6.0950 -6.0950 -4.3632 -4.3632 -3.9895 -3.9895 -3.4553 -3.4553 -0.2329 -0.2329 -0.1155 -0.1155 0.3536 0.3536 1.0857 1.0857 1.4108 1.4108 2.2388 2.2388 2.6218 2.6218 3.4053 3.4053 3.8744 3.8744 4.1081 4.1081 4.5106 4.5106 4.8320 4.8320 5.2429 5.2429 5.4523 5.4523 5.9180 5.9180 7.4499 7.4499 7.7539 7.7539 9.1105 9.1105 10.3995 10.3995 11.1291 11.1291 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 0.0466 0.0466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3780 0.3874 ( 3715 PWs) bands (ev): -7.8733 -7.8733 -5.9960 -5.9960 -4.5596 -4.5596 -4.0547 -4.0547 -3.7213 -3.7213 -0.3295 -0.3295 0.4151 0.4151 0.6016 0.6016 1.0047 1.0047 1.1745 1.1745 2.1963 2.1963 2.8595 2.8595 3.2796 3.2796 4.0238 4.0238 4.0340 4.0340 4.4233 4.4233 4.5754 4.5754 5.2243 5.2243 5.6592 5.6592 6.3921 6.3921 7.2897 7.2897 8.8408 8.8408 9.0054 9.0054 10.3454 10.3454 10.4799 10.4799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3780-0.5100 ( 3712 PWs) bands (ev): -7.8814 -7.8814 -6.0886 -6.0886 -4.3897 -4.3897 -4.0478 -4.0478 -3.5902 -3.5902 -0.3226 -0.3226 -0.0814 -0.0814 0.4824 0.4824 1.0021 1.0021 1.0675 1.0675 2.1948 2.1948 2.7507 2.7507 3.5867 3.5867 4.0653 4.0653 4.4779 4.4779 4.5039 4.5039 4.6485 4.6485 5.5036 5.5036 5.6740 5.6740 6.0894 6.0894 7.4657 7.4657 8.1299 8.1299 8.9908 8.9908 10.3932 10.3932 10.7314 10.7314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3780-0.2856 ( 3707 PWs) bands (ev): -7.9547 -7.9547 -6.2373 -6.2373 -3.9648 -3.9648 -3.7046 -3.7046 -3.6721 -3.6721 -0.6069 -0.6069 -0.2152 -0.2152 0.3596 0.3596 0.5652 0.5652 1.2857 1.2857 2.0886 2.0886 3.0627 3.0627 3.7565 3.7565 3.8348 3.8348 4.2695 4.2695 4.5028 4.5028 5.0441 5.0441 5.4414 5.4414 5.6313 5.6313 6.0046 6.0046 7.6380 7.6380 7.9295 7.9295 7.9613 7.9613 10.1547 10.1547 11.1791 11.1791 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7129 ev ! total energy = -96.34420096 Ry Harris-Foulkes estimate = -96.34420097 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 17.01347555 Ry hartree contribution = 14.15505199 Ry xc contribution = -40.31506760 Ry ewald contribution = -87.19753659 Ry smearing contrib. (-TS) = -0.00012431 Ry convergence has been achieved in 10 iterations Writing output data file B12S.save init_run : 4.16s CPU 4.28s WALL ( 1 calls) electrons : 75.24s CPU 76.42s WALL ( 1 calls) Called by init_run: wfcinit : 3.94s CPU 4.00s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 64.71s CPU 65.72s WALL ( 10 calls) sum_band : 9.96s CPU 10.09s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.48s CPU 0.51s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.17s WALL ( 1323 calls) cegterg : 62.69s CPU 63.42s WALL ( 630 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.35s WALL ( 630 calls) addusdens : 0.38s CPU 0.38s WALL ( 10 calls) Called by *egterg: h_psi : 46.51s CPU 47.09s WALL ( 2499 calls) s_psi : 2.32s CPU 2.30s WALL ( 2499 calls) g_psi : 0.06s CPU 0.07s WALL ( 1806 calls) cdiaghg : 12.84s CPU 13.06s WALL ( 2436 calls) cegterg:over : 1.55s CPU 1.58s WALL ( 1806 calls) cegterg:upda : 1.16s CPU 1.18s WALL ( 1806 calls) cegterg:last : 0.47s CPU 0.44s WALL ( 630 calls) cdiaghg:chol : 0.69s CPU 0.77s WALL ( 2436 calls) cdiaghg:inve : 0.46s CPU 0.46s WALL ( 2436 calls) cdiaghg:para : 0.68s CPU 0.74s WALL ( 4872 calls) Called by h_psi: h_psi:vloc : 40.54s CPU 40.98s WALL ( 2499 calls) h_psi:vnl : 5.86s CPU 6.02s WALL ( 2499 calls) add_vuspsi : 2.76s CPU 2.81s WALL ( 2499 calls) General routines calbec : 4.07s CPU 4.18s WALL ( 3129 calls) fft : 0.08s CPU 0.10s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 44.24s CPU 44.73s WALL ( 438528 calls) interpolate : 0.04s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 14.69s CPU 14.92s WALL ( 438937 calls) PWSCF : 1m23.02s CPU 1m26.14s WALL This run was terminated on: 13:38:29 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=