Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 31 8 2130 1574 233 Max 38 32 9 2140 1595 240 Sum 2717 2235 635 153811 114215 17039 bravais-lattice index = 14 lattice parameter (alat) = 6.6745 a.u. unit-cell volume = 1541.1008 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 327.0000 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)= 6.674512 celldm(2)= 2.388732 celldm(3)= 2.407418 celldm(4)= -0.399069 celldm(5)= 0.053382 celldm(6)= -0.182750 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.436541 2.348504 0.000000 ) a(3) = ( 0.128512 -0.953295 2.206893 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.185881 0.022061 ) b(2) = ( 0.000000 0.425803 0.183931 ) b(3) = ( 0.000000 0.000000 0.453126 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) C 4.00 12.01070 C( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1510419), wk = 0.0317460 k( 3) = ( 0.0000000 0.1419343 0.0613103), wk = 0.0317460 k( 4) = ( 0.0000000 0.1419343 0.2123522), wk = 0.0317460 k( 5) = ( 0.0000000 0.1419343 -0.0897316), wk = 0.0317460 k( 6) = ( 0.1428571 0.0265544 0.0031516), wk = 0.0317460 k( 7) = ( 0.1428571 0.0265544 0.1541936), wk = 0.0317460 k( 8) = ( 0.1428571 0.0265544 -0.1478903), wk = 0.0317460 k( 9) = ( 0.1428571 0.1684887 0.0644619), wk = 0.0317460 k( 10) = ( 0.1428571 0.1684887 0.2155039), wk = 0.0317460 k( 11) = ( 0.1428571 0.1684887 -0.0865800), wk = 0.0317460 k( 12) = ( 0.1428571 -0.1153800 -0.0581587), wk = 0.0317460 k( 13) = ( 0.1428571 -0.1153800 0.0928833), wk = 0.0317460 k( 14) = ( 0.1428571 -0.1153800 -0.2092006), wk = 0.0317460 k( 15) = ( 0.2857143 0.0531088 0.0063032), wk = 0.0317460 k( 16) = ( 0.2857143 0.0531088 0.1573452), wk = 0.0317460 k( 17) = ( 0.2857143 0.0531088 -0.1447387), wk = 0.0317460 k( 18) = ( 0.2857143 0.1950431 0.0676135), wk = 0.0317460 k( 19) = ( 0.2857143 0.1950431 0.2186555), wk = 0.0317460 k( 20) = ( 0.2857143 0.1950431 -0.0834284), wk = 0.0317460 k( 21) = ( 0.2857143 -0.0888256 -0.0550071), wk = 0.0317460 k( 22) = ( 0.2857143 -0.0888256 0.0960349), wk = 0.0317460 k( 23) = ( 0.2857143 -0.0888256 -0.2060490), wk = 0.0317460 k( 24) = ( 0.4285714 0.0796631 0.0094549), wk = 0.0317460 k( 25) = ( 0.4285714 0.0796631 0.1604968), wk = 0.0317460 k( 26) = ( 0.4285714 0.0796631 -0.1415871), wk = 0.0317460 k( 27) = ( 0.4285714 0.2215975 0.0707652), wk = 0.0317460 k( 28) = ( 0.4285714 0.2215975 0.2218071), wk = 0.0317460 k( 29) = ( 0.4285714 0.2215975 -0.0802768), wk = 0.0317460 k( 30) = ( 0.4285714 -0.0622712 -0.0518554), wk = 0.0317460 k( 31) = ( 0.4285714 -0.0622712 0.0991865), wk = 0.0317460 k( 32) = ( 0.4285714 -0.0622712 -0.2028974), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0317460 k( 7) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0317460 k( 8) = ( 0.1428571 -0.0000000 -0.3333333), wk = 0.0317460 k( 9) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0317460 k( 10) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.3333333 -0.3333333), wk = 0.0317460 k( 12) = ( 0.1428571 -0.3333333 -0.0000000), wk = 0.0317460 k( 13) = ( 0.1428571 -0.3333333 0.3333333), wk = 0.0317460 k( 14) = ( 0.1428571 -0.3333333 -0.3333333), wk = 0.0317460 k( 15) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0317460 k( 16) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.3333333), wk = 0.0317460 k( 18) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0317460 k( 19) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 20) = ( 0.2857143 0.3333333 -0.3333333), wk = 0.0317460 k( 21) = ( 0.2857143 -0.3333333 0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 -0.3333333 0.3333333), wk = 0.0317460 k( 23) = ( 0.2857143 -0.3333333 -0.3333333), wk = 0.0317460 k( 24) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0317460 k( 26) = ( 0.4285714 -0.0000000 -0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 29) = ( 0.4285714 0.3333333 -0.3333333), wk = 0.0317460 k( 30) = ( 0.4285714 -0.3333333 0.0000000), wk = 0.0317460 k( 31) = ( 0.4285714 -0.3333333 0.3333333), wk = 0.0317460 k( 32) = ( 0.4285714 -0.3333333 -0.3333333), wk = 0.0317460 Dense grid: 153811 G-vectors FFT dimensions: ( 40, 96, 96) Smooth grid: 114215 G-vectors FFT dimensions: ( 36, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 408, 116) NL pseudopotentials 0.68 Mb ( 204, 220) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2140) G-vector shells 0.02 Mb ( 2098) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.89 Mb ( 408, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.78 Mb ( 220, 2, 116) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 95.98090, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 45.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 36.4 secs total energy = -606.26822342 Ry Harris-Foulkes estimate = -608.04818206 Ry estimated scf accuracy < 2.66260011 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 3.3 total cpu time spent up to now is 59.3 secs total energy = -606.57382054 Ry Harris-Foulkes estimate = -607.82061535 Ry estimated scf accuracy < 2.45882050 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 3.4 total cpu time spent up to now is 75.5 secs total energy = -606.97935380 Ry Harris-Foulkes estimate = -607.03716094 Ry estimated scf accuracy < 0.11405947 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 4.6 total cpu time spent up to now is 106.5 secs total energy = -607.19778692 Ry Harris-Foulkes estimate = -607.26152484 Ry estimated scf accuracy < 0.18264808 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 120.5 secs total energy = -607.19089703 Ry Harris-Foulkes estimate = -607.20947963 Ry estimated scf accuracy < 0.05230425 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-05, avg # of iterations = 3.3 total cpu time spent up to now is 143.0 secs total energy = -607.21142802 Ry Harris-Foulkes estimate = -607.21256606 Ry estimated scf accuracy < 0.00296316 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-06, avg # of iterations = 6.2 total cpu time spent up to now is 165.8 secs total energy = -607.21160292 Ry Harris-Foulkes estimate = -607.21194349 Ry estimated scf accuracy < 0.00081577 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-07, avg # of iterations = 4.0 total cpu time spent up to now is 185.8 secs total energy = -607.21179647 Ry Harris-Foulkes estimate = -607.21186152 Ry estimated scf accuracy < 0.00016685 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 3.3 total cpu time spent up to now is 203.8 secs total energy = -607.21182889 Ry Harris-Foulkes estimate = -607.21183217 Ry estimated scf accuracy < 0.00000811 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-09, avg # of iterations = 4.0 total cpu time spent up to now is 229.4 secs total energy = -607.21183608 Ry Harris-Foulkes estimate = -607.21183694 Ry estimated scf accuracy < 0.00000249 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-09, avg # of iterations = 1.3 total cpu time spent up to now is 243.8 secs total energy = -607.21183620 Ry Harris-Foulkes estimate = -607.21183632 Ry estimated scf accuracy < 0.00000040 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-10, avg # of iterations = 4.0 total cpu time spent up to now is 268.2 secs total energy = -607.21183644 Ry Harris-Foulkes estimate = -607.21183651 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 284.5 secs total energy = -607.21183644 Ry Harris-Foulkes estimate = -607.21183646 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-11, avg # of iterations = 3.9 total cpu time spent up to now is 309.0 secs total energy = -607.21183646 Ry Harris-Foulkes estimate = -607.21183647 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 1.0 total cpu time spent up to now is 323.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14291 PWs) bands (ev): -48.0648 -48.0648 -48.0635 -48.0635 -47.8643 -47.8643 -20.9741 -20.9741 -20.5997 -20.5997 -20.2070 -20.2070 -20.1902 -20.1902 -20.0545 -20.0545 -20.0379 -20.0379 -19.9341 -19.9341 -19.9331 -19.9331 -19.9215 -19.9215 -19.8230 -19.8230 -19.7907 -19.7907 -19.7202 -19.7202 -19.6208 -19.6208 -18.5321 -18.5321 -18.2311 -18.2311 -17.6498 -17.6498 -17.5883 -17.5883 -9.5453 -9.5453 -8.4126 -8.4126 -8.1078 -8.1078 -7.9223 -7.9223 -6.1411 -6.1411 -5.7506 -5.7506 -5.4488 -5.4488 -4.8895 -4.8895 -4.8656 -4.8656 -4.5955 -4.5955 -4.3220 -4.3220 -3.9345 -3.9345 -3.7608 -3.7608 -3.6418 -3.6418 -3.3220 -3.3220 -3.2581 -3.2581 -2.4333 -2.4333 -1.0696 -1.0696 -0.6780 -0.6780 -0.4166 -0.4166 -0.2717 -0.2717 -0.0266 -0.0266 0.0964 0.0964 0.1172 0.1172 0.2994 0.2994 0.3803 0.3803 0.5962 0.5962 0.8024 0.8024 5.4052 5.4052 5.7652 5.7652 6.8091 6.8091 7.1190 7.1190 7.1247 7.1247 7.3343 7.3343 8.5591 8.5591 8.8822 8.8822 9.0838 9.0838 9.3006 9.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1510 ( 14280 PWs) bands (ev): -48.0648 -48.0648 -48.0635 -48.0635 -47.8643 -47.8643 -20.9801 -20.9801 -20.5851 -20.5851 -20.2152 -20.2152 -20.1937 -20.1937 -20.0489 -20.0489 -20.0292 -20.0292 -19.9422 -19.9422 -19.9262 -19.9262 -19.9132 -19.9132 -19.8298 -19.8298 -19.8019 -19.8019 -19.7243 -19.7243 -19.6226 -19.6226 -18.5155 -18.5155 -18.2416 -18.2416 -17.6497 -17.6497 -17.5885 -17.5885 -9.5415 -9.5415 -8.4162 -8.4162 -8.0749 -8.0749 -7.9680 -7.9680 -6.1338 -6.1338 -5.7576 -5.7576 -5.4039 -5.4039 -5.0187 -5.0187 -4.7250 -4.7250 -4.6233 -4.6233 -4.3065 -4.3065 -3.9793 -3.9793 -3.7245 -3.7245 -3.6532 -3.6532 -3.3187 -3.3187 -3.2664 -3.2664 -2.4350 -2.4350 -1.0663 -1.0663 -0.6867 -0.6867 -0.4237 -0.4237 -0.2836 -0.2836 -0.0258 -0.0258 0.0759 0.0759 0.0989 0.0989 0.3405 0.3405 0.3976 0.3976 0.6260 0.6260 0.7617 0.7617 5.4149 5.4149 5.7466 5.7466 6.8503 6.8503 7.0183 7.0183 7.1791 7.1791 7.4742 7.4742 8.3934 8.3934 8.8015 8.8015 8.8424 8.8424 9.8385 9.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1419 0.0613 ( 14284 PWs) bands (ev): -48.0648 -48.0648 -48.0635 -48.0635 -47.8643 -47.8643 -20.9804 -20.9804 -20.5881 -20.5881 -20.2102 -20.2102 -20.1765 -20.1765 -20.0680 -20.0680 -20.0259 -20.0259 -19.9429 -19.9429 -19.9305 -19.9305 -19.9229 -19.9229 -19.8350 -19.8350 -19.7810 -19.7810 -19.7243 -19.7243 -19.6269 -19.6269 -18.5158 -18.5158 -18.2437 -18.2437 -17.6332 -17.6332 -17.6023 -17.6023 -9.5368 -9.5368 -8.4466 -8.4466 -8.0474 -8.0474 -7.9663 -7.9663 -6.1310 -6.1310 -5.7988 -5.7988 -5.3727 -5.3727 -4.9010 -4.9010 -4.8688 -4.8688 -4.7082 -4.7082 -4.0913 -4.0913 -3.9776 -3.9776 -3.7776 -3.7776 -3.7089 -3.7089 -3.3130 -3.3130 -3.2703 -3.2703 -2.4164 -2.4164 -1.0686 -1.0686 -0.6706 -0.6706 -0.4912 -0.4912 -0.2624 -0.2624 -0.0198 -0.0198 0.0478 0.0478 0.0988 0.0988 0.3899 0.3899 0.4247 0.4247 0.6285 0.6285 0.7185 0.7185 5.4112 5.4112 5.7732 5.7732 6.8220 6.8220 7.0033 7.0033 7.2127 7.2127 7.5020 7.5020 8.2030 8.2030 8.7882 8.7882 9.1826 9.1826 9.6901 9.6901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1419 0.2124 ( 14284 PWs) bands (ev): -48.0648 -48.0648 -48.0635 -48.0635 -47.8643 -47.8643 -20.9801 -20.9801 -20.5870 -20.5870 -20.2115 -20.2115 -20.1922 -20.1922 -20.0609 -20.0609 -20.0165 -20.0165 -19.9472 -19.9472 -19.9269 -19.9269 -19.9124 -19.9124 -19.8367 -19.8367 -19.7874 -19.7874 -19.7243 -19.7243 -19.6296 -19.6296 -18.5161 -18.5161 -18.2434 -18.2434 -17.6339 -17.6339 -17.6015 -17.6015 -9.5352 -9.5352 -8.4409 -8.4409 -8.0353 -8.0353 -7.9947 -7.9947 -6.1317 -6.1317 -5.7867 -5.7867 -5.3568 -5.3568 -4.9832 -4.9832 -4.8078 -4.8078 -4.6854 -4.6854 -4.1032 -4.1032 -3.9671 -3.9671 -3.8010 -3.8010 -3.6950 -3.6950 -3.3150 -3.3150 -3.2712 -3.2712 -2.4170 -2.4170 -1.0639 -1.0639 -0.6805 -0.6805 -0.5044 -0.5044 -0.2907 -0.2907 -0.0209 -0.0209 0.0428 0.0428 0.0959 0.0959 0.3925 0.3925 0.4425 0.4425 0.6370 0.6370 0.7403 0.7403 5.4079 5.4079 5.7689 5.7689 6.8263 6.8263 7.0092 7.0092 7.2044 7.2044 7.6926 7.6926 7.9665 7.9665 8.7254 8.7254 9.3526 9.3526 9.5759 9.5759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1419-0.0897 ( 14307 PWs) bands (ev): -48.0648 -48.0648 -48.0635 -48.0635 -47.8643 -47.8643 -20.9736 -20.9736 -20.6004 -20.6004 -20.2194 -20.2194 -20.1863 -20.1863 -20.0560 -20.0560 -20.0214 -20.0214 -19.9486 -19.9486 -19.9260 -19.9260 -19.9129 -19.9129 -19.8295 -19.8295 -19.7825 -19.7825 -19.7205 -19.7205 -19.6297 -19.6297 -18.5330 -18.5330 -18.2329 -18.2329 -17.6323 -17.6323 -17.6027 -17.6027 -9.5372 -9.5372 -8.4341 -8.4341 -8.0723 -8.0723 -7.9594 -7.9594 -6.1360 -6.1360 -5.7760 -5.7760 -5.3771 -5.3771 -4.9522 -4.9522 -4.8243 -4.8243 -4.6989 -4.6989 -4.0982 -4.0982 -3.9410 -3.9410 -3.8164 -3.8164 -3.7055 -3.7055 -3.3164 -3.3164 -3.2672 -3.2672 -2.4145 -2.4145 -1.0633 -1.0633 -0.6783 -0.6783 -0.5116 -0.5116 -0.3089 -0.3089 -0.0248 -0.0248 0.0622 0.0622 0.0978 0.0978 0.3751 0.3751 0.4203 0.4203 0.6579 0.6579 0.7732 0.7732 5.3955 5.3955 5.7836 5.7836 6.7904 6.7904 7.1103 7.1103 7.1446 7.1446 7.6038 7.6038 8.2009 8.2009 8.4115 8.4115 9.3634 9.3634 9.6312 9.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0266 0.0032 ( 14265 PWs) bands (ev): -48.0644 -48.0644 -48.0633 -48.0633 -47.8640 -47.8640 -20.9499 -20.9499 -20.5905 -20.5905 -20.2065 -20.2065 -20.1805 -20.1805 -20.0657 -20.0657 -20.0250 -20.0250 -19.9391 -19.9391 -19.9316 -19.9316 -19.9238 -19.9238 -19.8443 -19.8443 -19.7888 -19.7888 -19.6955 -19.6955 -19.6310 -19.6310 -18.5271 -18.5271 -18.2277 -18.2277 -17.6359 -17.6359 -17.5875 -17.5875 -9.5522 -9.5522 -8.4324 -8.4324 -8.0656 -8.0656 -7.9107 -7.9107 -6.1401 -6.1401 -5.7560 -5.7560 -5.3989 -5.3989 -4.8986 -4.8986 -4.8368 -4.8368 -4.6035 -4.6035 -4.3206 -4.3206 -4.1110 -4.1110 -3.8251 -3.8251 -3.6750 -3.6750 -3.4724 -3.4724 -3.4196 -3.4196 -2.4190 -2.4190 -1.0652 -1.0652 -0.7402 -0.7402 -0.4202 -0.4202 -0.3004 -0.3004 -0.1315 -0.1315 -0.0131 -0.0131 0.0731 0.0731 0.3494 0.3494 0.4125 0.4125 0.6350 0.6350 0.8053 0.8053 5.4749 5.4749 5.7809 5.7809 6.6126 6.6126 6.8061 6.8061 7.2887 7.2887 7.7149 7.7149 8.9102 8.9102 9.0811 9.0811 9.2677 9.2677 9.5651 9.5652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0266 0.1542 ( 14289 PWs) bands (ev): -48.0644 -48.0644 -48.0633 -48.0633 -47.8640 -47.8640 -20.9571 -20.9571 -20.5745 -20.5745 -20.2090 -20.2090 -20.1852 -20.1852 -20.0605 -20.0605 -20.0193 -20.0193 -19.9431 -19.9431 -19.9298 -19.9298 -19.9193 -19.9193 -19.8498 -19.8498 -19.7998 -19.7998 -19.6994 -19.6994 -19.6322 -19.6322 -18.5089 -18.5089 -18.2392 -18.2392 -17.6362 -17.6362 -17.5875 -17.5875 -9.5496 -9.5496 -8.4352 -8.4352 -8.0290 -8.0290 -7.9579 -7.9579 -6.1352 -6.1352 -5.7589 -5.7589 -5.3559 -5.3559 -5.0100 -5.0100 -4.7010 -4.7010 -4.6456 -4.6456 -4.3011 -4.3011 -4.1312 -4.1312 -3.8310 -3.8310 -3.6807 -3.6807 -3.4706 -3.4706 -3.4240 -3.4240 -2.4189 -2.4189 -1.0667 -1.0667 -0.7420 -0.7420 -0.4275 -0.4275 -0.3019 -0.3019 -0.1260 -0.1260 -0.0190 -0.0190 0.0321 0.0321 0.3774 0.3774 0.4387 0.4387 0.6622 0.6622 0.7680 0.7680 5.4809 5.4809 5.7765 5.7765 6.5798 6.5798 6.8843 6.8843 7.3017 7.3017 7.7500 7.7500 8.6526 8.6526 9.0305 9.0305 9.2289 9.2289 9.9814 9.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0266-0.1479 ( 14264 PWs) bands (ev): -48.0644 -48.0644 -48.0633 -48.0633 -47.8640 -47.8640 -20.9523 -20.9523 -20.5850 -20.5850 -20.2110 -20.2110 -20.1856 -20.1856 -20.0589 -20.0589 -20.0203 -20.0203 -19.9424 -19.9424 -19.9289 -19.9289 -19.9173 -19.9173 -19.8488 -19.8488 -19.7937 -19.7937 -19.6977 -19.6977 -19.6322 -19.6322 -18.5238 -18.5238 -18.2292 -18.2292 -17.6358 -17.6358 -17.5876 -17.5876 -9.5502 -9.5502 -8.4260 -8.4260 -8.0562 -8.0562 -7.9379 -7.9379 -6.1410 -6.1410 -5.7489 -5.7489 -5.3773 -5.3773 -4.9726 -4.9726 -4.7541 -4.7541 -4.6206 -4.6206 -4.2640 -4.2640 -4.1899 -4.1899 -3.7904 -3.7904 -3.6866 -3.6866 -3.4670 -3.4670 -3.4348 -3.4348 -2.4159 -2.4159 -1.0579 -1.0579 -0.7546 -0.7546 -0.4249 -0.4249 -0.3091 -0.3091 -0.1269 -0.1269 -0.0266 -0.0266 0.0628 0.0628 0.3771 0.3771 0.4247 0.4247 0.6467 0.6467 0.7836 0.7836 5.4958 5.4958 5.7568 5.7568 6.6150 6.6150 6.8187 6.8187 7.2919 7.2919 7.8216 7.8216 8.5665 8.5665 9.0149 9.0149 9.2078 9.2078 10.1644 10.1644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1685 0.0645 ( 14274 PWs) bands (ev): -48.0644 -48.0644 -48.0633 -48.0633 -47.8640 -47.8640 -20.9571 -20.9571 -20.5768 -20.5768 -20.2064 -20.2064 -20.1723 -20.1723 -20.0723 -20.0723 -20.0200 -20.0200 -19.9415 -19.9415 -19.9345 -19.9345 -19.9245 -19.9245 -19.8489 -19.8489 -19.7918 -19.7918 -19.6957 -19.6957 -19.6369 -19.6369 -18.5090 -18.5090 -18.2410 -18.2410 -17.6184 -17.6184 -17.6032 -17.6032 -9.5456 -9.5456 -8.4530 -8.4530 -8.0046 -8.0046 -7.9667 -7.9667 -6.1352 -6.1352 -5.7935 -5.7935 -5.3271 -5.3271 -4.8929 -4.8929 -4.8509 -4.8509 -4.7256 -4.7256 -4.1706 -4.1706 -4.0089 -4.0089 -3.8476 -3.8476 -3.8100 -3.8100 -3.4608 -3.4608 -3.4234 -3.4234 -2.4025 -2.4025 -1.0600 -1.0600 -0.7387 -0.7387 -0.5191 -0.5191 -0.2733 -0.2733 -0.1065 -0.1065 -0.0142 -0.0142 0.0158 0.0158 0.4238 0.4238 0.4775 0.4775 0.6443 0.6443 0.7229 0.7229 5.4667 5.4667 5.8025 5.8025 6.5505 6.5505 6.9214 6.9214 7.2407 7.2407 7.8863 7.8863 8.4378 8.4378 9.1285 9.1285 9.4680 9.4680 9.8380 9.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1685 0.2155 ( 14294 PWs) bands (ev): -48.0644 -48.0644 -48.0633 -48.0633 -47.8640 -47.8640 -20.9521 -20.9521 -20.5866 -20.5866 -20.2103 -20.2103 -20.1814 -20.1814 -20.0640 -20.0640 -20.0149 -20.0149 -19.9463 -19.9463 -19.9307 -19.9307 -19.9180 -19.9180 -19.8486 -19.8486 -19.7882 -19.7882 -19.6944 -19.6944 -19.6388 -19.6388 -18.5243 -18.5243 -18.2305 -18.2305 -17.6187 -17.6187 -17.6027 -17.6027 -9.5462 -9.5462 -8.4442 -8.4442 -8.0172 -8.0172 -7.9680 -7.9680 -6.1387 -6.1387 -5.7705 -5.7705 -5.3323 -5.3323 -4.9450 -4.9450 -4.8195 -4.8195 -4.6876 -4.6876 -4.1891 -4.1891 -4.0230 -4.0230 -3.8575 -3.8575 -3.7796 -3.7796 -3.4686 -3.4686 -3.4303 -3.4303 -2.3971 -2.3971 -1.0506 -1.0506 -0.7611 -0.7611 -0.5188 -0.5188 -0.3110 -0.3110 -0.1225 -0.1225 -0.0112 -0.0112 0.0194 0.0194 0.4252 0.4252 0.4593 0.4593 0.6982 0.6982 0.7496 0.7496 5.4833 5.4833 5.7864 5.7864 6.6031 6.6031 6.8024 6.8024 7.3130 7.3130 8.0219 8.0219 8.2079 8.2079 9.0527 9.0527 9.5681 9.5681 9.8805 9.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1685-0.0866 ( 14290 PWs) bands (ev): -48.0644 -48.0644 -48.0633 -48.0633 -47.8640 -47.8640 -20.9496 -20.9496 -20.5907 -20.5907 -20.2137 -20.2137 -20.1811 -20.1811 -20.0633 -20.0633 -20.0160 -20.0160 -19.9466 -19.9466 -19.9297 -19.9297 -19.9166 -19.9166 -19.8464 -19.8464 -19.7859 -19.7859 -19.6938 -19.6938 -19.6392 -19.6392 -18.5274 -18.5274 -18.2293 -18.2293 -17.6175 -17.6175 -17.6037 -17.6037 -9.5458 -9.5458 -8.4421 -8.4421 -8.0370 -8.0370 -7.9496 -7.9496 -6.1383 -6.1383 -5.7748 -5.7748 -5.3333 -5.3333 -4.9180 -4.9180 -4.8428 -4.8428 -4.7022 -4.7022 -4.1880 -4.1880 -3.9713 -3.9713 -3.8925 -3.8925 -3.7877 -3.7877 -3.4729 -3.4729 -3.4203 -3.4203 -2.3962 -2.3962 -1.0550 -1.0550 -0.7536 -0.7536 -0.5031 -0.5031 -0.3177 -0.3177 -0.1453 -0.1453 -0.0060 -0.0060 0.0389 0.0389 0.4203 0.4203 0.4420 0.4420 0.6833 0.6833 0.7716 0.7716 5.4618 5.4618 5.8056 5.8056 6.6046 6.6046 6.8035 6.8035 7.2945 7.2945 8.0060 8.0060 8.4703 8.4703 8.6757 8.6757 9.5897 9.5897 9.8795 9.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1154-0.0582 ( 14253 PWs) bands (ev): -48.0644 -48.0644 -48.0633 -48.0633 -47.8640 -47.8640 -20.9523 -20.9523 -20.5868 -20.5868 -20.2070 -20.2070 -20.1748 -20.1748 -20.0689 -20.0689 -20.0222 -20.0222 -19.9421 -19.9421 -19.9312 -19.9312 -19.9246 -19.9246 -19.8471 -19.8471 -19.7880 -19.7880 -19.6943 -19.6943 -19.6345 -19.6345 -18.5242 -18.5242 -18.2298 -18.2298 -17.6279 -17.6279 -17.5945 -17.5945 -9.5534 -9.5534 -8.4214 -8.4214 -8.0560 -8.0560 -7.9345 -7.9345 -6.1459 -6.1459 -5.7535 -5.7535 -5.3876 -5.3876 -4.8754 -4.8754 -4.8621 -4.8621 -4.6721 -4.6721 -4.1871 -4.1871 -4.1341 -4.1341 -3.7989 -3.7989 -3.7395 -3.7395 -3.4659 -3.4659 -3.4283 -3.4283 -2.4183 -2.4183 -1.0577 -1.0577 -0.7330 -0.7330 -0.4678 -0.4678 -0.2764 -0.2764 -0.1158 -0.1158 -0.0114 -0.0114 0.0505 0.0505 0.3810 0.3810 0.4177 0.4177 0.6321 0.6321 0.7695 0.7695 5.4852 5.4852 5.7912 5.7912 6.5844 6.5844 6.8319 6.8319 7.3303 7.3303 7.7592 7.7592 8.5803 8.5803 8.9671 8.9671 9.3820 9.3820 10.0448 10.0448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1154 0.0929 ( 14299 PWs) bands (ev): -48.0644 -48.0644 -48.0633 -48.0633 -47.8640 -47.8640 -20.9498 -20.9498 -20.5904 -20.5904 -20.2132 -20.2132 -20.1815 -20.1815 -20.0611 -20.0611 -20.0181 -20.0181 -19.9459 -19.9459 -19.9294 -19.9294 -19.9187 -19.9187 -19.8463 -19.8463 -19.7877 -19.7877 -19.6944 -19.6944 -19.6363 -19.6363 -18.5277 -18.5277 -18.2281 -18.2281 -17.6274 -17.6274 -17.5948 -17.5948 -9.5528 -9.5528 -8.4186 -8.4186 -8.0611 -8.0611 -7.9382 -7.9382 -6.1448 -6.1448 -5.7438 -5.7438 -5.3725 -5.3725 -4.9629 -4.9629 -4.7759 -4.7759 -4.6825 -4.6825 -4.1834 -4.1834 -4.1242 -4.1242 -3.8126 -3.8126 -3.7450 -3.7450 -3.4709 -3.4709 -3.4267 -3.4267 -2.4135 -2.4135 -1.0621 -1.0621 -0.7326 -0.7326 -0.4675 -0.4675 -0.3103 -0.3103 -0.1421 -0.1421 -0.0064 -0.0064 0.0483 0.0483 0.3737 0.3737 0.4338 0.4338 0.6508 0.6508 0.8051 0.8051 5.4671 5.4671 5.8138 5.8138 6.6182 6.6182 6.7749 6.7749 7.3842 7.3842 7.8116 7.8116 8.5058 8.5058 8.7718 8.7718 9.5475 9.5475 9.8198 9.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1154-0.2092 ( 14271 PWs) bands (ev): -48.0644 -48.0644 -48.0633 -48.0633 -47.8640 -47.8640 -20.9571 -20.9571 -20.5749 -20.5749 -20.2102 -20.2102 -20.1830 -20.1830 -20.0640 -20.0640 -20.0155 -20.0155 -19.9448 -19.9448 -19.9309 -19.9309 -19.9165 -19.9165 -19.8514 -19.8514 -19.7966 -19.7966 -19.6976 -19.6976 -19.6363 -19.6363 -18.5091 -18.5091 -18.2399 -18.2399 -17.6284 -17.6284 -17.5941 -17.5941 -9.5504 -9.5504 -8.4223 -8.4223 -8.0123 -8.0123 -7.9897 -7.9897 -6.1411 -6.1411 -5.7596 -5.7596 -5.3491 -5.3491 -4.9750 -4.9750 -4.7916 -4.7916 -4.6579 -4.6579 -4.1952 -4.1952 -4.1098 -4.1098 -3.8386 -3.8386 -3.7251 -3.7251 -3.4671 -3.4671 -3.4281 -3.4281 -2.4176 -2.4176 -1.0630 -1.0630 -0.7265 -0.7265 -0.4647 -0.4647 -0.2872 -0.2872 -0.1160 -0.1160 -0.0226 -0.0226 0.0334 0.0334 0.4032 0.4032 0.4254 0.4254 0.6412 0.6412 0.7547 0.7547 5.4693 5.4693 5.8069 5.8069 6.5566 6.5566 6.9116 6.9116 7.3032 7.3032 7.9782 7.9782 8.1861 8.1861 9.0766 9.0766 9.5185 9.5185 9.8693 9.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0531 0.0063 ( 14270 PWs) bands (ev): -48.0636 -48.0636 -48.0628 -48.0628 -47.8633 -47.8633 -20.8932 -20.8932 -20.5719 -20.5719 -20.2053 -20.2053 -20.1704 -20.1704 -20.0672 -20.0672 -20.0142 -20.0142 -19.9445 -19.9445 -19.9338 -19.9338 -19.9268 -19.9268 -19.8589 -19.8589 -19.7895 -19.7895 -19.6774 -19.6774 -19.6409 -19.6409 -18.5159 -18.5159 -18.2201 -18.2201 -17.6060 -17.6060 -17.5852 -17.5852 -9.5798 -9.5798 -8.4459 -8.4459 -7.9928 -7.9928 -7.8865 -7.8865 -6.1312 -6.1312 -5.7493 -5.7493 -5.3043 -5.3043 -4.8903 -4.8903 -4.8026 -4.8026 -4.6255 -4.6255 -4.5738 -4.5738 -4.1729 -4.1729 -3.9802 -3.9802 -3.8363 -3.8363 -3.7624 -3.7624 -3.6785 -3.6785 -2.4090 -2.4090 -1.0973 -1.0973 -0.9148 -0.9148 -0.5191 -0.5191 -0.3754 -0.3754 -0.2623 -0.2623 -0.1673 -0.1673 0.0072 0.0072 0.4278 0.4278 0.4790 0.4790 0.6950 0.6950 0.8116 0.8116 5.5478 5.5478 5.7573 5.7573 6.1866 6.1866 6.3713 6.3713 7.7344 7.7344 8.5952 8.5952 9.5173 9.5173 9.5840 9.5840 9.8088 9.8088 10.2949 10.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0531 0.1573 ( 14240 PWs) bands (ev): -48.0636 -48.0636 -48.0628 -48.0628 -47.8633 -47.8633 -20.8978 -20.8978 -20.5646 -20.5646 -20.2026 -20.2026 -20.1658 -20.1658 -20.0696 -20.0696 -20.0116 -20.0116 -19.9486 -19.9486 -19.9359 -19.9359 -19.9283 -19.9283 -19.8603 -19.8603 -19.7925 -19.7925 -19.6778 -19.6778 -19.6411 -19.6411 -18.5095 -18.5095 -18.2233 -18.2233 -17.6063 -17.6063 -17.5851 -17.5851 -9.5796 -9.5796 -8.4452 -8.4452 -7.9574 -7.9574 -7.9283 -7.9283 -6.1324 -6.1324 -5.7413 -5.7413 -5.2823 -5.2823 -4.9518 -4.9518 -4.7255 -4.7255 -4.6443 -4.6443 -4.5742 -4.5742 -4.1195 -4.1195 -4.0562 -4.0562 -3.8453 -3.8453 -3.7732 -3.7732 -3.6646 -3.6646 -2.4018 -2.4018 -1.1035 -1.1035 -0.9106 -0.9106 -0.5265 -0.5265 -0.3314 -0.3314 -0.2684 -0.2684 -0.2149 -0.2149 -0.0023 -0.0023 0.4436 0.4436 0.4876 0.4876 0.7243 0.7243 0.7874 0.7874 5.5676 5.5676 5.7594 5.7594 6.1711 6.1711 6.4008 6.4008 7.7418 7.7418 8.5186 8.5186 9.3082 9.3082 9.5299 9.5299 10.1580 10.1580 10.3281 10.3281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0531-0.1447 ( 14270 PWs) bands (ev): -48.0636 -48.0636 -48.0628 -48.0628 -47.8633 -47.8633 -20.8898 -20.8898 -20.5803 -20.5803 -20.2032 -20.2032 -20.1670 -20.1670 -20.0693 -20.0693 -20.0132 -20.0132 -19.9453 -19.9453 -19.9345 -19.9345 -19.9288 -19.9288 -19.8588 -19.8588 -19.7832 -19.7832 -19.6770 -19.6770 -19.6401 -19.6401 -18.5279 -18.5279 -18.2113 -18.2113 -17.6060 -17.6060 -17.5853 -17.5853 -9.5795 -9.5795 -8.4396 -8.4396 -7.9941 -7.9941 -7.8962 -7.8962 -6.1340 -6.1340 -5.7336 -5.7336 -5.3074 -5.3074 -4.9050 -4.9050 -4.7842 -4.7842 -4.6132 -4.6132 -4.5706 -4.5706 -4.1994 -4.1994 -3.9688 -3.9688 -3.8500 -3.8500 -3.7692 -3.7692 -3.6792 -3.6792 -2.3963 -2.3963 -1.0865 -1.0865 -0.9319 -0.9319 -0.4758 -0.4758 -0.3446 -0.3446 -0.3111 -0.3111 -0.2290 -0.2290 0.0295 0.0295 0.4503 0.4503 0.4638 0.4638 0.7120 0.7120 0.8074 0.8074 5.5905 5.5905 5.7246 5.7246 6.1801 6.1801 6.3854 6.3854 7.7437 7.7437 8.6317 8.6317 9.1522 9.1522 9.5193 9.5193 9.9833 9.9833 10.4910 10.4910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1950 0.0676 ( 14257 PWs) bands (ev): -48.0636 -48.0636 -48.0628 -48.0628 -47.8633 -47.8633 -20.8971 -20.8971 -20.5644 -20.5644 -20.2042 -20.2042 -20.1703 -20.1703 -20.0682 -20.0682 -20.0128 -20.0128 -19.9450 -19.9450 -19.9336 -19.9336 -19.9274 -19.9274 -19.8601 -19.8601 -19.7930 -19.7930 -19.6809 -19.6809 -19.6394 -19.6394 -18.5096 -18.5096 -18.2237 -18.2237 -17.6021 -17.6021 -17.5892 -17.5892 -9.5812 -9.5812 -8.4333 -8.4333 -7.9680 -7.9680 -7.9269 -7.9269 -6.1377 -6.1377 -5.7481 -5.7481 -5.2884 -5.2884 -4.8718 -4.8718 -4.8297 -4.8297 -4.7181 -4.7181 -4.4917 -4.4917 -4.0947 -4.0947 -3.9442 -3.9442 -3.9109 -3.9109 -3.7533 -3.7533 -3.7113 -3.7113 -2.4076 -2.4076 -1.0864 -1.0864 -0.9113 -0.9113 -0.6052 -0.6052 -0.3327 -0.3327 -0.2046 -0.2046 -0.1825 -0.1825 -0.0157 -0.0157 0.4613 0.4613 0.4739 0.4739 0.7284 0.7284 0.7442 0.7442 5.5276 5.5276 5.7870 5.7870 6.1231 6.1231 6.4803 6.4803 7.6852 7.6852 8.7292 8.7292 9.1421 9.1421 9.7135 9.7135 9.9292 9.9292 10.4231 10.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1950 0.2187 ( 14268 PWs) bands (ev): -48.0636 -48.0636 -48.0628 -48.0628 -47.8633 -47.8633 -20.8897 -20.8897 -20.5802 -20.5802 -20.2033 -20.2033 -20.1686 -20.1686 -20.0688 -20.0688 -20.0125 -20.0125 -19.9455 -19.9455 -19.9341 -19.9341 -19.9295 -19.9295 -19.8568 -19.8568 -19.7835 -19.7835 -19.6800 -19.6800 -19.6381 -19.6381 -18.5279 -18.5279 -18.2114 -18.2114 -17.6017 -17.6017 -17.5893 -17.5893 -9.5822 -9.5822 -8.4306 -8.4306 -7.9823 -7.9823 -7.9165 -7.9165 -6.1381 -6.1381 -5.7273 -5.7273 -5.2972 -5.2972 -4.8957 -4.8957 -4.8169 -4.8169 -4.6835 -4.6835 -4.5173 -4.5173 -4.1072 -4.1072 -3.9511 -3.9511 -3.8864 -3.8864 -3.7571 -3.7571 -3.7308 -3.7308 -2.3949 -2.3949 -1.0753 -1.0753 -0.9360 -0.9360 -0.5564 -0.5564 -0.3386 -0.3386 -0.3045 -0.3045 -0.1852 -0.1852 0.0117 0.0117 0.4496 0.4496 0.4808 0.4808 0.7263 0.7263 0.8061 0.8061 5.5684 5.5684 5.7704 5.7704 6.1577 6.1577 6.3904 6.3904 7.7464 7.7464 8.7961 8.7961 8.8687 8.8687 9.7325 9.7325 9.9927 9.9927 10.5701 10.5701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1950-0.0834 ( 14283 PWs) bands (ev): -48.0636 -48.0636 -48.0628 -48.0628 -47.8633 -47.8633 -20.8934 -20.8934 -20.5719 -20.5719 -20.2038 -20.2038 -20.1689 -20.1689 -20.0702 -20.0702 -20.0140 -20.0140 -19.9451 -19.9451 -19.9325 -19.9325 -19.9296 -19.9296 -19.8560 -19.8560 -19.7895 -19.7895 -19.6811 -19.6811 -19.6382 -19.6382 -18.5156 -18.5156 -18.2203 -18.2203 -17.6017 -17.6017 -17.5894 -17.5894 -9.5808 -9.5808 -8.4300 -8.4300 -7.9826 -7.9826 -7.9185 -7.9185 -6.1372 -6.1372 -5.7427 -5.7427 -5.2790 -5.2790 -4.8842 -4.8842 -4.8285 -4.8285 -4.7096 -4.7096 -4.5079 -4.5079 -4.0715 -4.0715 -3.9573 -3.9573 -3.9100 -3.9100 -3.7647 -3.7647 -3.7114 -3.7114 -2.3966 -2.3966 -1.0857 -1.0857 -0.9322 -0.9322 -0.5164 -0.5164 -0.3809 -0.3809 -0.2840 -0.2840 -0.1730 -0.1730 0.0015 0.0015 0.4500 0.4500 0.4800 0.4800 0.7113 0.7113 0.7994 0.7994 5.5323 5.5323 5.8012 5.8012 6.2067 6.2067 6.3402 6.3402 7.7419 7.7419 8.8090 8.8090 9.1428 9.1428 9.3584 9.3584 9.9267 9.9267 10.5498 10.5498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0888-0.0550 ( 14268 PWs) bands (ev): -48.0636 -48.0636 -48.0628 -48.0628 -47.8633 -47.8633 -20.8895 -20.8895 -20.5800 -20.5800 -20.2047 -20.2047 -20.1705 -20.1705 -20.0669 -20.0669 -20.0136 -20.0136 -19.9441 -19.9441 -19.9337 -19.9337 -19.9274 -19.9274 -19.8597 -19.8597 -19.7832 -19.7832 -19.6762 -19.6762 -19.6410 -19.6410 -18.5283 -18.5283 -18.2111 -18.2111 -17.6052 -17.6052 -17.5861 -17.5861 -9.5847 -9.5847 -8.4268 -8.4268 -8.0061 -8.0061 -7.8861 -7.8861 -6.1416 -6.1416 -5.7168 -5.7168 -5.3460 -5.3460 -4.8854 -4.8854 -4.8073 -4.8073 -4.6401 -4.6401 -4.5413 -4.5413 -4.1530 -4.1530 -4.0076 -4.0076 -3.8290 -3.8290 -3.7427 -3.7427 -3.6951 -3.6951 -2.4237 -2.4237 -1.0860 -1.0860 -0.9031 -0.9031 -0.4857 -0.4857 -0.3668 -0.3668 -0.3020 -0.3020 -0.1704 -0.1704 0.0421 0.0421 0.4052 0.4052 0.4534 0.4534 0.6746 0.6746 0.8250 0.8250 5.5729 5.5729 5.7371 5.7371 6.1355 6.1355 6.4505 6.4505 7.7764 7.7764 8.5385 8.5385 9.2662 9.2662 9.5818 9.5818 9.9993 9.9993 10.3645 10.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0888 0.0960 ( 14254 PWs) bands (ev): -48.0636 -48.0636 -48.0628 -48.0628 -47.8633 -47.8633 -20.8937 -20.8937 -20.5717 -20.5717 -20.2039 -20.2039 -20.1678 -20.1678 -20.0690 -20.0690 -20.0133 -20.0133 -19.9465 -19.9465 -19.9352 -19.9352 -19.9287 -19.9287 -19.8571 -19.8571 -19.7894 -19.7894 -19.6772 -19.6772 -19.6406 -19.6406 -18.5160 -18.5160 -18.2197 -18.2197 -17.6052 -17.6052 -17.5861 -17.5861 -9.5843 -9.5843 -8.4292 -8.4292 -7.9918 -7.9918 -7.9020 -7.9020 -6.1381 -6.1381 -5.7226 -5.7226 -5.3090 -5.3090 -4.9450 -4.9450 -4.7652 -4.7652 -4.6640 -4.6640 -4.5120 -4.5120 -4.1669 -4.1669 -4.0032 -4.0032 -3.8305 -3.8305 -3.7512 -3.7512 -3.6989 -3.6989 -2.4161 -2.4161 -1.1024 -1.1024 -0.9016 -0.9016 -0.4085 -0.4085 -0.3920 -0.3920 -0.3513 -0.3513 -0.1832 -0.1832 0.0221 0.0221 0.4106 0.4106 0.4636 0.4636 0.7009 0.7009 0.8278 0.8278 5.5582 5.5582 5.7868 5.7868 6.2377 6.2377 6.2967 6.2967 7.8336 7.8336 8.5183 8.5183 9.1460 9.1460 9.6320 9.6320 10.0393 10.0393 10.3075 10.3075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0888-0.2060 ( 14269 PWs) bands (ev): -48.0636 -48.0636 -48.0628 -48.0628 -47.8633 -47.8633 -20.8977 -20.8977 -20.5643 -20.5643 -20.2026 -20.2026 -20.1662 -20.1662 -20.0707 -20.0707 -20.0126 -20.0126 -19.9476 -19.9476 -19.9347 -19.9347 -19.9284 -19.9284 -19.8606 -19.8606 -19.7922 -19.7922 -19.6777 -19.6777 -19.6413 -19.6413 -18.5097 -18.5097 -18.2232 -18.2232 -17.6055 -17.6055 -17.5860 -17.5860 -9.5831 -9.5831 -8.4260 -8.4260 -7.9685 -7.9685 -7.9324 -7.9324 -6.1395 -6.1395 -5.7278 -5.7278 -5.3060 -5.3060 -4.9178 -4.9178 -4.8109 -4.8109 -4.6409 -4.6409 -4.5077 -4.5077 -4.1249 -4.1249 -4.0661 -4.0661 -3.8074 -3.8074 -3.7575 -3.7575 -3.6978 -3.6978 -2.4172 -2.4172 -1.1002 -1.1002 -0.8949 -0.8949 -0.4674 -0.4674 -0.3449 -0.3449 -0.2823 -0.2823 -0.2200 -0.2200 0.0188 0.0188 0.4355 0.4355 0.4456 0.4456 0.7001 0.7001 0.7874 0.7874 5.5497 5.5497 5.7812 5.7812 6.1496 6.1496 6.4460 6.4460 7.7714 7.7714 8.7150 8.7150 8.8180 8.8180 9.8763 9.8763 9.9939 9.9939 10.4318 10.4318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0797 0.0095 ( 14272 PWs) bands (ev): -48.0628 -48.0628 -48.0626 -48.0626 -47.8628 -47.8628 -20.8447 -20.8447 -20.5599 -20.5599 -20.2029 -20.2029 -20.1750 -20.1750 -20.0538 -20.0538 -20.0180 -20.0180 -19.9527 -19.9527 -19.9315 -19.9315 -19.9273 -19.9273 -19.8433 -19.8433 -19.7762 -19.7762 -19.7263 -19.7263 -19.6181 -19.6181 -18.5070 -18.5070 -18.2139 -18.2139 -17.5885 -17.5885 -17.5774 -17.5774 -9.6129 -9.6129 -8.4365 -8.4365 -7.9455 -7.9455 -7.8710 -7.8710 -6.1060 -6.1060 -5.7359 -5.7359 -5.2429 -5.2429 -4.8691 -4.8691 -4.8349 -4.8349 -4.8018 -4.8018 -4.6174 -4.6174 -4.2628 -4.2628 -4.0581 -4.0581 -4.0231 -4.0231 -3.9267 -3.9267 -3.7630 -3.7630 -2.4150 -2.4150 -1.1387 -1.1387 -1.0820 -1.0820 -0.6795 -0.6795 -0.5206 -0.5206 -0.2417 -0.2417 -0.2075 -0.2075 -0.0027 -0.0027 0.4746 0.4746 0.5010 0.5010 0.7538 0.7538 0.8054 0.8054 5.5029 5.5029 5.7429 5.7429 5.8819 5.8819 6.0796 6.0796 8.3871 8.3871 9.3866 9.3866 9.7447 9.7447 10.1858 10.1858 10.3203 10.3203 10.6112 10.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0797 0.1605 ( 14297 PWs) bands (ev): -48.0628 -48.0628 -48.0626 -48.0626 -47.8628 -47.8628 -20.8420 -20.8420 -20.5691 -20.5691 -20.1908 -20.1908 -20.1667 -20.1667 -20.0610 -20.0610 -20.0208 -20.0208 -19.9532 -19.9532 -19.9413 -19.9413 -19.9321 -19.9321 -19.8411 -19.8411 -19.7701 -19.7701 -19.7229 -19.7229 -19.6161 -19.6161 -18.5172 -18.5172 -18.2062 -18.2062 -17.5886 -17.5886 -17.5775 -17.5775 -9.6134 -9.6134 -8.4374 -8.4374 -7.9213 -7.9213 -7.8954 -7.8954 -6.1063 -6.1063 -5.7224 -5.7224 -5.2440 -5.2440 -4.8876 -4.8876 -4.8349 -4.8349 -4.7697 -4.7697 -4.6167 -4.6167 -4.2411 -4.2411 -4.0800 -4.0800 -4.0748 -4.0748 -3.9355 -3.9355 -3.7464 -3.7464 -2.3999 -2.3999 -1.1501 -1.1501 -1.0716 -1.0716 -0.6481 -0.6481 -0.4998 -0.4998 -0.2723 -0.2723 -0.2642 -0.2642 0.0186 0.0186 0.4859 0.4859 0.4944 0.4944 0.7776 0.7776 0.8000 0.8000 5.5496 5.5496 5.7341 5.7341 5.8711 5.8711 6.0744 6.0744 8.3745 8.3745 9.3271 9.3271 9.7003 9.7003 10.0683 10.0683 10.2726 10.2726 10.7955 10.7955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0797-0.1416 ( 14289 PWs) bands (ev): -48.0628 -48.0628 -48.0626 -48.0626 -47.8628 -47.8628 -20.8372 -20.8372 -20.5775 -20.5775 -20.1911 -20.1911 -20.1671 -20.1671 -20.0599 -20.0599 -20.0230 -20.0230 -19.9507 -19.9507 -19.9410 -19.9410 -19.9329 -19.9329 -19.8384 -19.8384 -19.7681 -19.7681 -19.7221 -19.7221 -19.6152 -19.6152 -18.5253 -18.5253 -18.2010 -18.2010 -17.5885 -17.5885 -17.5775 -17.5775 -9.6131 -9.6131 -8.4362 -8.4362 -7.9434 -7.9434 -7.8744 -7.8744 -6.1055 -6.1055 -5.7200 -5.7200 -5.2544 -5.2544 -4.8646 -4.8646 -4.8392 -4.8392 -4.7896 -4.7896 -4.6071 -4.6071 -4.2555 -4.2555 -4.1006 -4.1006 -4.0502 -4.0502 -3.9209 -3.9209 -3.7541 -3.7541 -2.3973 -2.3973 -1.1285 -1.1285 -1.0949 -1.0949 -0.6187 -0.6187 -0.5145 -0.5145 -0.2912 -0.2912 -0.2643 -0.2643 0.0254 0.0254 0.4741 0.4741 0.5051 0.5051 0.7537 0.7537 0.8241 0.8241 5.5563 5.5563 5.7085 5.7085 5.8851 5.8851 6.0734 6.0734 8.3938 8.3938 9.3071 9.3071 9.8094 9.8094 10.0013 10.0013 10.1993 10.1993 10.6426 10.6426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2216 0.0708 ( 14266 PWs) bands (ev): -48.0628 -48.0628 -48.0626 -48.0626 -47.8628 -47.8628 -20.8410 -20.8410 -20.5670 -20.5670 -20.1995 -20.1995 -20.1797 -20.1797 -20.0538 -20.0538 -20.0171 -20.0171 -19.9511 -19.9511 -19.9313 -19.9313 -19.9278 -19.9278 -19.8411 -19.8411 -19.7744 -19.7744 -19.7261 -19.7261 -19.6167 -19.6167 -18.5173 -18.5173 -18.2063 -18.2063 -17.5914 -17.5914 -17.5748 -17.5748 -9.6147 -9.6147 -8.4325 -8.4325 -7.9443 -7.9443 -7.8736 -7.8736 -6.1097 -6.1097 -5.7188 -5.7188 -5.2683 -5.2683 -4.9645 -4.9645 -4.7840 -4.7840 -4.7168 -4.7168 -4.6283 -4.6283 -4.2737 -4.2737 -4.0846 -4.0846 -4.0290 -4.0290 -3.8666 -3.8666 -3.7963 -3.7963 -2.4265 -2.4265 -1.1228 -1.1228 -1.0710 -1.0710 -0.6939 -0.6939 -0.4678 -0.4678 -0.3137 -0.3137 -0.2018 -0.2018 0.0279 0.0279 0.4579 0.4579 0.4908 0.4908 0.7437 0.7437 0.8137 0.8137 5.5151 5.5151 5.6745 5.6745 5.8748 5.8748 6.1786 6.1786 8.3771 8.3771 9.3675 9.3675 9.8213 9.8213 10.0324 10.0324 10.3563 10.3563 10.8206 10.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2216 0.2218 ( 14264 PWs) bands (ev): -48.0628 -48.0628 -48.0626 -48.0626 -47.8628 -47.8628 -20.8372 -20.8372 -20.5769 -20.5769 -20.1916 -20.1916 -20.1694 -20.1694 -20.0602 -20.0602 -20.0216 -20.0216 -19.9514 -19.9514 -19.9397 -19.9397 -19.9327 -19.9327 -19.8372 -19.8372 -19.7689 -19.7689 -19.7230 -19.7230 -19.6144 -19.6144 -18.5252 -18.5252 -18.2009 -18.2009 -17.5914 -17.5914 -17.5748 -17.5748 -9.6153 -9.6153 -8.4337 -8.4337 -7.9401 -7.9401 -7.8765 -7.8765 -6.1095 -6.1095 -5.7085 -5.7085 -5.2640 -5.2640 -4.9492 -4.9492 -4.8100 -4.8100 -4.7255 -4.7255 -4.6055 -4.6055 -4.2852 -4.2852 -4.1185 -4.1185 -3.9953 -3.9953 -3.8910 -3.8910 -3.7937 -3.7937 -2.4113 -2.4113 -1.1121 -1.1121 -1.0935 -1.0935 -0.6324 -0.6324 -0.4873 -0.4873 -0.3451 -0.3451 -0.2360 -0.2360 0.0382 0.0382 0.4511 0.4511 0.5016 0.5016 0.7503 0.7503 0.8355 0.8355 5.5667 5.5667 5.6827 5.6827 5.8823 5.8823 6.1031 6.1031 8.4196 8.4196 9.3360 9.3360 9.6681 9.6681 10.0574 10.0574 10.4190 10.4190 10.6821 10.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2216-0.0803 ( 14252 PWs) bands (ev): -48.0628 -48.0628 -48.0625 -48.0625 -47.8628 -47.8628 -20.8453 -20.8453 -20.5613 -20.5613 -20.1907 -20.1907 -20.1689 -20.1689 -20.0638 -20.0638 -20.0210 -20.0210 -19.9503 -19.9503 -19.9412 -19.9412 -19.9322 -19.9322 -19.8402 -19.8402 -19.7736 -19.7736 -19.7263 -19.7263 -19.6147 -19.6147 -18.5068 -18.5068 -18.2137 -18.2137 -17.5914 -17.5914 -17.5748 -17.5748 -9.6148 -9.6148 -8.4322 -8.4322 -7.9244 -7.9244 -7.8946 -7.8946 -6.1104 -6.1104 -5.7242 -5.7242 -5.2389 -5.2389 -4.9431 -4.9431 -4.8025 -4.8025 -4.7661 -4.7661 -4.6119 -4.6119 -4.2404 -4.2404 -4.1159 -4.1159 -4.0309 -4.0309 -3.8674 -3.8674 -3.7963 -3.7963 -2.4141 -2.4141 -1.1292 -1.1292 -1.0884 -1.0884 -0.6250 -0.6250 -0.5166 -0.5166 -0.3019 -0.3019 -0.2199 -0.2199 0.0154 0.0154 0.4634 0.4634 0.4896 0.4896 0.7730 0.7730 0.8008 0.8008 5.5191 5.5191 5.7544 5.7544 5.9310 5.9310 6.0221 6.0221 8.4227 8.4227 9.3693 9.3693 9.7383 9.7383 10.0603 10.0603 10.3310 10.3310 10.5660 10.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0623-0.0519 ( 14269 PWs) bands (ev): -48.0628 -48.0628 -48.0626 -48.0626 -47.8628 -47.8628 -20.8364 -20.8364 -20.5755 -20.5755 -20.2000 -20.2000 -20.1786 -20.1786 -20.0515 -20.0515 -20.0198 -20.0198 -19.9502 -19.9502 -19.9329 -19.9329 -19.9274 -19.9274 -19.8402 -19.8402 -19.7709 -19.7709 -19.7225 -19.7225 -19.6179 -19.6179 -18.5256 -18.5256 -18.2011 -18.2011 -17.5867 -17.5867 -17.5792 -17.5792 -9.6143 -9.6143 -8.4396 -8.4396 -7.9514 -7.9514 -7.8573 -7.8573 -6.1080 -6.1080 -5.7122 -5.7122 -5.2849 -5.2849 -4.9649 -4.9649 -4.7846 -4.7846 -4.7102 -4.7102 -4.6266 -4.6266 -4.2528 -4.2528 -4.1150 -4.1150 -4.0337 -4.0337 -3.9063 -3.9063 -3.7445 -3.7445 -2.4323 -2.4323 -1.1230 -1.1230 -1.0653 -1.0653 -0.6364 -0.6364 -0.4746 -0.4746 -0.3727 -0.3727 -0.2041 -0.2041 0.0467 0.0467 0.4428 0.4428 0.4873 0.4873 0.7278 0.7278 0.8412 0.8412 5.5678 5.5678 5.6044 5.6044 5.8914 5.8914 6.1722 6.1722 8.4276 8.4276 9.3988 9.3988 9.6174 9.6174 10.0865 10.0865 10.3954 10.3954 10.7702 10.7702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0623 0.0992 ( 14243 PWs) bands (ev): -48.0628 -48.0628 -48.0625 -48.0625 -47.8628 -47.8628 -20.8455 -20.8455 -20.5613 -20.5613 -20.1910 -20.1910 -20.1685 -20.1685 -20.0610 -20.0610 -20.0220 -20.0220 -19.9488 -19.9488 -19.9434 -19.9434 -19.9329 -19.9329 -19.8418 -19.8418 -19.7736 -19.7736 -19.7233 -19.7233 -19.6163 -19.6163 -18.5069 -18.5069 -18.2137 -18.2137 -17.5867 -17.5867 -17.5793 -17.5793 -9.6147 -9.6147 -8.4400 -8.4400 -7.9269 -7.9269 -7.8823 -7.8823 -6.1087 -6.1087 -5.7212 -5.7212 -5.2448 -5.2448 -4.9391 -4.9391 -4.8578 -4.8578 -4.7045 -4.7045 -4.6097 -4.6097 -4.2488 -4.2488 -4.1139 -4.1139 -4.0406 -4.0406 -3.9140 -3.9140 -3.7462 -3.7462 -2.4213 -2.4213 -1.1487 -1.1487 -1.0615 -1.0615 -0.5978 -0.5978 -0.5008 -0.5008 -0.3589 -0.3589 -0.2151 -0.2151 0.0253 0.0253 0.4583 0.4583 0.4871 0.4871 0.7558 0.7558 0.8234 0.8234 5.5441 5.5441 5.7230 5.7230 5.9491 5.9491 6.0098 6.0098 8.4559 8.4559 9.4228 9.4228 9.5029 9.5029 10.0851 10.0851 10.4713 10.4713 10.7639 10.7639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0623-0.2029 ( 14271 PWs) bands (ev): -48.0628 -48.0628 -48.0626 -48.0626 -47.8628 -47.8628 -20.8419 -20.8419 -20.5689 -20.5689 -20.1918 -20.1918 -20.1659 -20.1659 -20.0611 -20.0611 -20.0214 -20.0214 -19.9528 -19.9528 -19.9413 -19.9413 -19.9321 -19.9321 -19.8422 -19.8422 -19.7696 -19.7696 -19.7214 -19.7214 -19.6165 -19.6165 -18.5173 -18.5173 -18.2062 -18.2062 -17.5868 -17.5868 -17.5793 -17.5793 -9.6144 -9.6144 -8.4385 -8.4385 -7.9307 -7.9307 -7.8810 -7.8810 -6.1093 -6.1093 -5.7140 -5.7140 -5.2640 -5.2640 -4.9368 -4.9368 -4.8428 -4.8428 -4.7043 -4.7043 -4.5947 -4.5947 -4.2781 -4.2781 -4.1260 -4.1260 -3.9958 -3.9958 -3.9456 -3.9456 -3.7429 -3.7429 -2.4192 -2.4192 -1.1417 -1.1417 -1.0574 -1.0574 -0.5972 -0.5972 -0.4727 -0.4727 -0.3851 -0.3851 -0.2288 -0.2288 0.0405 0.0405 0.4567 0.4567 0.4851 0.4851 0.7491 0.7491 0.8200 0.8200 5.5582 5.5582 5.6721 5.6721 5.8961 5.8961 6.1226 6.1226 8.4170 8.4170 9.4404 9.4404 9.6791 9.6791 9.7387 9.7387 10.4836 10.4836 10.9777 10.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6178 ev ! total energy = -607.21183646 Ry Harris-Foulkes estimate = -607.21183646 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -488.82511436 Ry hartree contribution = 280.51474393 Ry xc contribution = -127.06352879 Ry ewald contribution = -271.83793724 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Na3H5xCO2x4.save init_run : 6.27s CPU 6.47s WALL ( 1 calls) electrons : 311.19s CPU 314.62s WALL ( 1 calls) Called by init_run: wfcinit : 5.95s CPU 6.08s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 275.30s CPU 278.11s WALL ( 15 calls) sum_band : 35.27s CPU 35.62s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.10s WALL ( 16 calls) newd : 0.31s CPU 0.32s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.46s WALL ( 992 calls) cegterg : 269.76s CPU 272.16s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.77s WALL ( 480 calls) addusdens : 0.26s CPU 0.25s WALL ( 15 calls) Called by *egterg: h_psi : 176.89s CPU 179.29s WALL ( 2180 calls) s_psi : 5.60s CPU 5.61s WALL ( 2180 calls) g_psi : 0.19s CPU 0.23s WALL ( 1668 calls) cdiaghg : 62.52s CPU 62.68s WALL ( 2148 calls) cegterg:over : 11.66s CPU 11.60s WALL ( 1668 calls) cegterg:upda : 8.01s CPU 8.10s WALL ( 1668 calls) cegterg:last : 2.80s CPU 2.79s WALL ( 480 calls) cdiaghg:chol : 2.58s CPU 2.66s WALL ( 2148 calls) cdiaghg:inve : 1.96s CPU 1.99s WALL ( 2148 calls) cdiaghg:para : 4.37s CPU 4.41s WALL ( 4296 calls) Called by h_psi: h_psi:vloc : 161.04s CPU 163.47s WALL ( 2180 calls) h_psi:vnl : 15.38s CPU 15.36s WALL ( 2180 calls) add_vuspsi : 6.09s CPU 6.22s WALL ( 2180 calls) General routines calbec : 12.39s CPU 12.29s WALL ( 2660 calls) fft : 0.32s CPU 0.30s WALL ( 480 calls) ffts : 0.05s CPU 0.07s WALL ( 124 calls) fftw : 183.54s CPU 186.20s WALL ( 719752 calls) interpolate : 0.15s CPU 0.15s WALL ( 124 calls) Parallel routines fft_scatter : 110.13s CPU 112.09s WALL ( 720356 calls) PWSCF : 5m29.81s CPU 5m39.04s WALL This run was terminated on: 4:31:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=