Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:35 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 15 12 3 1963 1443 219 Max 16 13 4 1991 1481 246 Sum 1139 931 277 142483 105771 16977 bravais-lattice index = 14 lattice parameter (alat) = 7.1308 a.u. unit-cell volume = 1426.1305 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 7.130761 celldm(2)= 1.000000 celldm(3)= 4.596871 celldm(4)= 0.031151 celldm(5)= 0.031151 celldm(6)= 0.516670 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.516670 0.856185 0.000000 ) a(3) = ( 0.143196 0.080837 4.593929 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.603456 -0.020552 ) b(2) = ( 0.000000 1.167972 -0.020552 ) b(3) = ( 0.000000 0.000000 0.217679 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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 PseudoPot. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Na 9.00 22.98980 Na( 1.00) C 4.00 12.01070 C( 1.00) Ag 11.00 107.86820 Ag( 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= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0725595), wk = 0.0266667 k( 3) = ( 0.0000000 0.2335945 -0.0041104), wk = 0.0266667 k( 4) = ( 0.0000000 0.2335945 0.0684491), wk = 0.0266667 k( 5) = ( 0.0000000 0.2335945 -0.0766699), wk = 0.0266667 k( 6) = ( 0.0000000 0.4671889 -0.0082208), wk = 0.0266667 k( 7) = ( 0.0000000 0.4671889 0.0643387), wk = 0.0266667 k( 8) = ( 0.0000000 0.4671889 -0.0807804), wk = 0.0266667 k( 9) = ( 0.2000000 -0.1206912 -0.0041104), wk = 0.0266667 k( 10) = ( 0.2000000 -0.1206912 0.0684491), wk = 0.0266667 k( 11) = ( 0.2000000 -0.1206912 -0.0766699), wk = 0.0266667 k( 12) = ( 0.2000000 0.1129032 -0.0082208), wk = 0.0266667 k( 13) = ( 0.2000000 0.1129032 0.0643387), wk = 0.0266667 k( 14) = ( 0.2000000 0.1129032 -0.0807804), wk = 0.0266667 k( 15) = ( 0.2000000 0.3464977 -0.0123313), wk = 0.0266667 k( 16) = ( 0.2000000 0.3464977 0.0602283), wk = 0.0266667 k( 17) = ( 0.2000000 0.3464977 -0.0848908), wk = 0.0266667 k( 18) = ( 0.2000000 -0.5878802 0.0041104), wk = 0.0266667 k( 19) = ( 0.2000000 -0.5878802 0.0766699), wk = 0.0266667 k( 20) = ( 0.2000000 -0.5878802 -0.0684491), wk = 0.0266667 k( 21) = ( 0.2000000 -0.3542857 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.3542857 0.0725595), wk = 0.0266667 k( 23) = ( 0.2000000 -0.3542857 -0.0725595), wk = 0.0266667 k( 24) = ( 0.4000000 -0.2413825 -0.0082208), wk = 0.0266667 k( 25) = ( 0.4000000 -0.2413825 0.0643387), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2413825 -0.0807804), wk = 0.0266667 k( 27) = ( 0.4000000 -0.0077880 -0.0123313), wk = 0.0266667 k( 28) = ( 0.4000000 -0.0077880 0.0602283), wk = 0.0266667 k( 29) = ( 0.4000000 -0.0077880 -0.0848908), wk = 0.0266667 k( 30) = ( 0.4000000 0.2258065 -0.0164417), wk = 0.0266667 k( 31) = ( 0.4000000 0.2258065 0.0561179), wk = 0.0266667 k( 32) = ( 0.4000000 0.2258065 -0.0890012), wk = 0.0266667 k( 33) = ( 0.4000000 -0.7085714 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.7085714 0.0725595), wk = 0.0266667 k( 35) = ( 0.4000000 -0.7085714 -0.0725595), wk = 0.0266667 k( 36) = ( 0.4000000 -0.4749770 -0.0041104), wk = 0.0266667 k( 37) = ( 0.4000000 -0.4749770 0.0684491), wk = 0.0266667 k( 38) = ( 0.4000000 -0.4749770 -0.0766699), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 142483 G-vectors FFT dimensions: ( 45, 45, 192) Smooth grid: 105771 G-vectors FFT dimensions: ( 40, 40, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 402, 92) NL pseudopotentials 0.64 Mb ( 201, 208) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 1983) G-vector shells 0.01 Mb ( 1889) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.26 Mb ( 402, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.58 Mb ( 208, 2, 92) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 75.98643, renormalised to 76.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 61.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 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 23.7 secs total energy = -493.76192154 Ry Harris-Foulkes estimate = -495.45103736 Ry estimated scf accuracy < 2.26470245 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 4.0 total cpu time spent up to now is 40.8 secs total energy = -493.19896189 Ry Harris-Foulkes estimate = -495.99002911 Ry estimated scf accuracy < 7.22524506 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 3.0 total cpu time spent up to now is 57.2 secs total energy = -494.66399572 Ry Harris-Foulkes estimate = -494.89626024 Ry estimated scf accuracy < 0.70601710 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-04, avg # of iterations = 2.3 total cpu time spent up to now is 68.8 secs total energy = -494.75227587 Ry Harris-Foulkes estimate = -494.75906312 Ry estimated scf accuracy < 0.01531823 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 3.8 total cpu time spent up to now is 86.3 secs total energy = -494.75560016 Ry Harris-Foulkes estimate = -494.75739401 Ry estimated scf accuracy < 0.00349138 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 2.3 total cpu time spent up to now is 100.5 secs total energy = -494.75649989 Ry Harris-Foulkes estimate = -494.75675859 Ry estimated scf accuracy < 0.00060159 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 113.1 secs total energy = -494.75660150 Ry Harris-Foulkes estimate = -494.75660290 Ry estimated scf accuracy < 0.00000670 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-09, avg # of iterations = 2.8 total cpu time spent up to now is 127.0 secs total energy = -494.75660335 Ry Harris-Foulkes estimate = -494.75660355 Ry estimated scf accuracy < 0.00000070 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-10, avg # of iterations = 2.2 total cpu time spent up to now is 140.4 secs total energy = -494.75660345 Ry Harris-Foulkes estimate = -494.75660363 Ry estimated scf accuracy < 0.00000065 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-10, avg # of iterations = 2.0 total cpu time spent up to now is 151.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13181 PWs) bands (ev): -47.9632 -47.9632 -47.9632 -47.9632 -20.0054 -20.0054 -20.0054 -20.0054 -19.8370 -19.8370 -19.8369 -19.8369 -19.8097 -19.8097 -19.8097 -19.8097 -15.1464 -15.1464 -15.1354 -15.1354 -15.0835 -15.0835 -15.0723 -15.0723 -5.3428 -5.3428 -5.2493 -5.2493 -3.8039 -3.8039 -3.2382 -3.2382 -2.7291 -2.7291 -1.8508 -1.8508 -1.7516 -1.7516 -1.6360 -1.6360 -1.6082 -1.6082 -1.5399 -1.5399 -1.4007 -1.4007 -0.9371 -0.9371 -0.9334 -0.9334 -0.7637 -0.7637 -0.7538 -0.7538 -0.6973 -0.6973 -0.6292 -0.6292 -0.6046 -0.6046 -0.5378 -0.5378 -0.5156 -0.5156 -0.4426 -0.4426 -0.3868 -0.3868 -0.1325 -0.1325 -0.0798 -0.0798 -0.0362 -0.0362 0.0045 0.0045 7.0795 7.0795 7.0969 7.0969 7.1267 7.1267 7.1319 7.1319 7.6273 7.6273 7.6633 7.6633 8.2786 8.2786 8.3815 8.3815 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 0.0000 0.0000 0.0000 0.0000 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 0.0726 ( 13203 PWs) bands (ev): -47.9632 -47.9632 -47.9632 -47.9632 -20.0054 -20.0054 -20.0054 -20.0054 -19.8370 -19.8370 -19.8370 -19.8370 -19.8097 -19.8097 -19.8097 -19.8097 -15.1440 -15.1440 -15.1386 -15.1386 -15.0803 -15.0803 -15.0748 -15.0748 -5.3215 -5.3215 -5.2749 -5.2749 -3.7035 -3.7035 -3.4498 -3.4498 -2.4613 -2.4613 -2.0474 -2.0474 -1.7474 -1.7474 -1.7222 -1.7222 -1.6133 -1.6133 -1.6076 -1.6076 -1.1009 -1.1009 -0.9359 -0.9359 -0.9352 -0.9352 -0.8269 -0.8269 -0.7428 -0.7428 -0.7031 -0.7031 -0.6715 -0.6715 -0.6479 -0.6479 -0.5215 -0.5215 -0.5164 -0.5164 -0.4181 -0.4181 -0.3937 -0.3937 -0.1106 -0.1106 -0.0822 -0.0822 -0.0321 -0.0321 -0.0089 -0.0089 7.0678 7.0678 7.0925 7.0925 7.1349 7.1349 7.1501 7.1501 7.6285 7.6285 7.6441 7.6441 8.3304 8.3304 8.3784 8.3784 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 0.0000 0.0000 0.0000 0.0000 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 0.2336-0.0041 ( 13214 PWs) bands (ev): -47.9627 -47.9627 -47.9627 -47.9627 -20.0082 -20.0082 -20.0080 -20.0080 -19.8383 -19.8383 -19.8381 -19.8381 -19.8176 -19.8176 -19.8175 -19.8175 -15.0988 -15.0988 -15.0887 -15.0887 -15.0536 -15.0536 -15.0432 -15.0432 -5.2570 -5.2570 -5.1884 -5.1884 -3.6619 -3.6619 -3.2332 -3.2332 -2.5931 -2.5931 -2.0062 -2.0062 -1.8918 -1.8918 -1.7824 -1.7824 -1.6950 -1.6950 -1.6244 -1.6244 -1.2514 -1.2514 -1.1841 -1.1841 -1.1385 -1.1385 -0.9594 -0.9594 -0.9139 -0.9139 -0.8179 -0.8179 -0.7607 -0.7607 -0.6295 -0.6295 -0.4712 -0.4712 -0.4484 -0.4484 -0.3009 -0.3009 -0.2240 -0.2240 -0.1295 -0.1295 -0.0613 -0.0613 0.2068 0.2068 0.3130 0.3130 6.4038 6.4038 6.4402 6.4402 7.0784 7.0784 7.4256 7.4256 7.6231 7.6231 7.6931 7.6931 7.8236 7.8236 8.1507 8.1507 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 0.0000 0.0000 0.0000 0.0000 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 0.2336 0.0684 ( 13219 PWs) bands (ev): -47.9627 -47.9627 -47.9627 -47.9627 -20.0082 -20.0082 -20.0080 -20.0080 -19.8383 -19.8383 -19.8381 -19.8381 -19.8176 -19.8176 -19.8175 -19.8175 -15.0965 -15.0965 -15.0919 -15.0919 -15.0503 -15.0503 -15.0456 -15.0456 -5.2349 -5.2349 -5.2133 -5.2133 -3.5411 -3.5411 -3.4324 -3.4324 -2.3341 -2.3341 -2.1740 -2.1740 -1.8658 -1.8658 -1.8390 -1.8390 -1.7150 -1.7150 -1.6657 -1.6657 -1.2641 -1.2641 -1.1945 -1.1945 -0.9871 -0.9871 -0.9480 -0.9480 -0.8543 -0.8543 -0.8052 -0.8052 -0.7747 -0.7747 -0.7526 -0.7526 -0.4712 -0.4712 -0.4497 -0.4497 -0.2843 -0.2843 -0.2401 -0.2401 -0.1146 -0.1146 -0.0722 -0.0722 0.2086 0.2086 0.3147 0.3147 6.3685 6.3685 6.4834 6.4834 7.0899 7.0899 7.4123 7.4123 7.5916 7.5916 7.6657 7.6657 7.8689 7.8689 8.1588 8.1588 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 0.0000 0.0000 0.0000 0.0000 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 0.2336-0.0767 ( 13201 PWs) bands (ev): -47.9627 -47.9627 -47.9627 -47.9627 -20.0082 -20.0082 -20.0080 -20.0080 -19.8383 -19.8383 -19.8381 -19.8381 -19.8176 -19.8176 -19.8175 -19.8175 -15.0968 -15.0968 -15.0914 -15.0914 -15.0507 -15.0507 -15.0452 -15.0452 -5.2482 -5.2482 -5.1987 -5.1987 -3.6202 -3.6202 -3.3170 -3.3170 -2.4875 -2.4875 -2.0753 -2.0753 -1.8807 -1.8807 -1.7914 -1.7914 -1.7024 -1.7024 -1.6459 -1.6459 -1.2477 -1.2477 -1.2114 -1.2114 -1.0625 -1.0625 -0.9568 -0.9568 -0.9043 -0.9043 -0.8245 -0.8245 -0.7531 -0.7531 -0.6626 -0.6626 -0.4709 -0.4709 -0.4495 -0.4495 -0.2842 -0.2842 -0.2394 -0.2394 -0.1279 -0.1279 -0.0642 -0.0642 0.2071 0.2071 0.3149 0.3149 6.3562 6.3562 6.4976 6.4976 7.0656 7.0656 7.4712 7.4712 7.6106 7.6106 7.6577 7.6577 7.7968 7.7968 8.1780 8.1780 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 0.0000 0.0000 0.0000 0.0000 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 0.4672-0.0082 ( 13227 PWs) bands (ev): -47.9620 -47.9620 -47.9620 -47.9620 -20.0138 -20.0138 -20.0136 -20.0136 -19.8432 -19.8432 -19.8431 -19.8431 -19.8258 -19.8258 -19.8257 -19.8257 -15.0196 -15.0196 -15.0113 -15.0113 -15.0048 -15.0048 -14.9966 -14.9966 -5.1328 -5.1328 -5.0903 -5.0903 -3.3951 -3.3951 -3.2204 -3.2204 -2.3526 -2.3526 -2.3180 -2.3180 -2.2150 -2.2150 -1.9100 -1.9100 -1.7934 -1.7934 -1.7508 -1.7508 -1.6688 -1.6688 -1.6070 -1.6070 -1.0354 -1.0354 -0.9607 -0.9607 -0.9398 -0.9398 -0.8957 -0.8957 -0.7951 -0.7951 -0.5938 -0.5938 -0.4922 -0.4922 -0.4057 -0.4057 -0.3452 -0.3452 -0.3273 -0.3273 -0.1820 -0.1820 -0.1179 -0.1179 1.2192 1.2192 1.3200 1.3200 4.8421 4.8421 5.0681 5.0681 6.8554 6.8554 7.0694 7.0694 7.1417 7.1417 7.1664 7.1664 7.7482 7.7482 8.2372 8.2372 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 0.0000 0.0000 0.0000 0.0000 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 0.4672 0.0643 ( 13220 PWs) bands (ev): -47.9620 -47.9620 -47.9620 -47.9620 -20.0138 -20.0138 -20.0136 -20.0136 -19.8433 -19.8433 -19.8431 -19.8431 -19.8258 -19.8258 -19.8257 -19.8257 -15.0191 -15.0191 -15.0128 -15.0128 -15.0032 -15.0032 -14.9972 -14.9972 -5.1307 -5.1307 -5.0926 -5.0926 -3.3724 -3.3724 -3.2487 -3.2487 -2.3788 -2.3788 -2.3642 -2.3642 -1.9948 -1.9948 -1.9724 -1.9724 -1.8123 -1.8123 -1.7695 -1.7695 -1.7518 -1.7518 -1.5996 -1.5996 -1.0318 -1.0318 -0.9608 -0.9608 -0.9395 -0.9395 -0.8790 -0.8790 -0.7076 -0.7076 -0.6371 -0.6371 -0.5223 -0.5223 -0.4038 -0.4038 -0.3455 -0.3455 -0.3323 -0.3323 -0.1820 -0.1820 -0.1155 -0.1155 1.2166 1.2166 1.3229 1.3229 4.8201 4.8201 5.1014 5.1014 6.8340 6.8340 6.9017 6.9017 7.1846 7.1846 7.3514 7.3514 7.7193 7.7193 8.2505 8.2505 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 0.0000 0.0000 0.0000 0.0000 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 0.4672-0.0808 ( 13231 PWs) bands (ev): -47.9620 -47.9620 -47.9620 -47.9620 -20.0138 -20.0138 -20.0136 -20.0136 -19.8433 -19.8433 -19.8431 -19.8431 -19.8258 -19.8258 -19.8257 -19.8257 -15.0177 -15.0177 -15.0152 -15.0152 -15.0006 -15.0006 -14.9988 -14.9988 -5.1354 -5.1354 -5.0874 -5.0874 -3.4203 -3.4203 -3.1810 -3.1810 -2.3880 -2.3880 -2.3639 -2.3639 -2.1630 -2.1630 -1.8469 -1.8469 -1.8003 -1.8003 -1.7224 -1.7224 -1.7096 -1.7096 -1.6410 -1.6410 -1.0362 -1.0362 -0.9721 -0.9721 -0.9422 -0.9422 -0.8857 -0.8857 -0.8018 -0.8018 -0.5444 -0.5444 -0.4803 -0.4803 -0.4383 -0.4383 -0.3479 -0.3479 -0.3358 -0.3358 -0.1906 -0.1906 -0.1113 -0.1113 1.2205 1.2205 1.3197 1.3197 4.8113 4.8113 5.1124 5.1124 6.7795 6.7795 6.9586 6.9586 7.2126 7.2126 7.3281 7.3281 7.6938 7.6938 8.2607 8.2607 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1207-0.0041 ( 13214 PWs) bands (ev): -47.9627 -47.9627 -47.9627 -47.9627 -20.0082 -20.0082 -20.0080 -20.0080 -19.8383 -19.8383 -19.8381 -19.8381 -19.8176 -19.8176 -19.8175 -19.8175 -15.0988 -15.0988 -15.0887 -15.0887 -15.0536 -15.0536 -15.0432 -15.0432 -5.2570 -5.2570 -5.1885 -5.1885 -3.6619 -3.6619 -3.2332 -3.2332 -2.5931 -2.5931 -2.0062 -2.0062 -1.8918 -1.8918 -1.7825 -1.7825 -1.6949 -1.6949 -1.6243 -1.6243 -1.2514 -1.2514 -1.1841 -1.1841 -1.1385 -1.1385 -0.9593 -0.9593 -0.9140 -0.9140 -0.8179 -0.8179 -0.7607 -0.7607 -0.6295 -0.6295 -0.4709 -0.4709 -0.4487 -0.4487 -0.3009 -0.3009 -0.2240 -0.2240 -0.1296 -0.1296 -0.0612 -0.0612 0.2066 0.2066 0.3132 0.3132 6.4039 6.4039 6.4401 6.4401 7.0782 7.0782 7.4257 7.4257 7.6231 7.6231 7.6931 7.6931 7.8235 7.8235 8.1508 8.1508 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1207 0.0684 ( 13219 PWs) bands (ev): -47.9627 -47.9627 -47.9627 -47.9627 -20.0082 -20.0082 -20.0080 -20.0080 -19.8383 -19.8383 -19.8381 -19.8381 -19.8176 -19.8176 -19.8175 -19.8175 -15.0965 -15.0965 -15.0919 -15.0919 -15.0503 -15.0503 -15.0456 -15.0456 -5.2348 -5.2348 -5.2134 -5.2134 -3.5411 -3.5411 -3.4324 -3.4324 -2.3341 -2.3341 -2.1740 -2.1740 -1.8657 -1.8657 -1.8391 -1.8391 -1.7151 -1.7151 -1.6655 -1.6655 -1.2641 -1.2641 -1.1946 -1.1946 -0.9869 -0.9869 -0.9482 -0.9482 -0.8542 -0.8542 -0.8051 -0.8051 -0.7748 -0.7748 -0.7527 -0.7527 -0.4709 -0.4709 -0.4500 -0.4500 -0.2844 -0.2844 -0.2400 -0.2400 -0.1147 -0.1147 -0.0720 -0.0720 0.2083 0.2083 0.3149 0.3149 6.3686 6.3686 6.4834 6.4834 7.0898 7.0898 7.4124 7.4124 7.5917 7.5917 7.6656 7.6656 7.8689 7.8689 8.1589 8.1589 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1207-0.0767 ( 13201 PWs) bands (ev): -47.9627 -47.9627 -47.9627 -47.9627 -20.0082 -20.0082 -20.0080 -20.0080 -19.8383 -19.8383 -19.8381 -19.8381 -19.8176 -19.8176 -19.8175 -19.8175 -15.0968 -15.0968 -15.0914 -15.0914 -15.0507 -15.0507 -15.0452 -15.0452 -5.2481 -5.2481 -5.1988 -5.1988 -3.6202 -3.6202 -3.3170 -3.3170 -2.4876 -2.4876 -2.0753 -2.0753 -1.8807 -1.8807 -1.7914 -1.7914 -1.7024 -1.7024 -1.6458 -1.6458 -1.2476 -1.2476 -1.2115 -1.2115 -1.0625 -1.0625 -0.9567 -0.9567 -0.9045 -0.9045 -0.8244 -0.8244 -0.7531 -0.7531 -0.6627 -0.6627 -0.4706 -0.4706 -0.4498 -0.4498 -0.2842 -0.2842 -0.2393 -0.2393 -0.1280 -0.1280 -0.0640 -0.0640 0.2068 0.2068 0.3151 0.3151 6.3563 6.3563 6.4976 6.4976 7.0655 7.0655 7.4713 7.4713 7.6105 7.6105 7.6577 7.6577 7.7968 7.7968 8.1781 8.1781 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1129-0.0082 ( 13194 PWs) bands (ev): -47.9628 -47.9628 -47.9628 -47.9628 -20.0082 -20.0082 -20.0080 -20.0080 -19.8396 -19.8396 -19.8395 -19.8395 -19.8155 -19.8155 -19.8154 -19.8154 -15.1013 -15.1013 -15.0913 -15.0913 -15.0567 -15.0567 -15.0465 -15.0465 -5.2570 -5.2570 -5.1939 -5.1939 -3.6491 -3.6491 -3.2684 -3.2684 -2.5523 -2.5523 -2.0367 -2.0367 -1.8858 -1.8858 -1.8012 -1.8012 -1.6968 -1.6968 -1.6360 -1.6360 -1.2688 -1.2688 -1.2237 -1.2237 -1.0796 -1.0796 -0.9420 -0.9420 -0.9003 -0.9003 -0.7807 -0.7807 -0.6987 -0.6987 -0.6456 -0.6456 -0.4629 -0.4629 -0.4586 -0.4586 -0.2931 -0.2931 -0.2451 -0.2451 -0.1195 -0.1195 -0.0621 -0.0621 0.2144 0.2144 0.2401 0.2401 6.3883 6.3883 6.3918 6.3918 7.1793 7.1793 7.3877 7.3877 7.6618 7.6618 7.6755 7.6755 7.8624 7.8624 7.8828 7.8828 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1129 0.0643 ( 13193 PWs) bands (ev): -47.9628 -47.9628 -47.9628 -47.9628 -20.0082 -20.0082 -20.0080 -20.0080 -19.8396 -19.8396 -19.8395 -19.8395 -19.8155 -19.8155 -19.8154 -19.8154 -15.0983 -15.0983 -15.0953 -15.0953 -15.0526 -15.0526 -15.0496 -15.0496 -5.2292 -5.2292 -5.2243 -5.2243 -3.4949 -3.4949 -3.4867 -3.4867 -2.2611 -2.2611 -2.2521 -2.2521 -1.8825 -1.8825 -1.8403 -1.8403 -1.6952 -1.6952 -1.6778 -1.6778 -1.2626 -1.2626 -1.2225 -1.2225 -0.9647 -0.9647 -0.9529 -0.9529 -0.8264 -0.8264 -0.7811 -0.7811 -0.7571 -0.7571 -0.7163 -0.7163 -0.4630 -0.4630 -0.4583 -0.4583 -0.2875 -0.2875 -0.2464 -0.2464 -0.0976 -0.0976 -0.0778 -0.0778 0.2198 0.2198 0.2350 0.2350 6.3631 6.3631 6.4177 6.4177 7.1925 7.1925 7.3711 7.3711 7.6819 7.6819 7.7140 7.7140 7.8081 7.8081 7.8650 7.8650 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1129-0.0808 ( 13192 PWs) bands (ev): -47.9628 -47.9628 -47.9628 -47.9628 -20.0082 -20.0082 -20.0080 -20.0080 -19.8396 -19.8396 -19.8395 -19.8395 -19.8155 -19.8155 -19.8154 -19.8154 -15.1000 -15.1000 -15.0932 -15.0932 -15.0548 -15.0548 -15.0478 -15.0478 -5.2547 -5.2547 -5.1965 -5.1965 -3.6452 -3.6452 -3.2733 -3.2733 -2.5513 -2.5513 -2.0397 -2.0397 -1.9030 -1.9030 -1.7802 -1.7802 -1.6981 -1.6981 -1.6301 -1.6301 -1.2572 -1.2572 -1.2000 -1.2000 -1.1240 -1.1240 -0.9454 -0.9454 -0.9085 -0.9085 -0.7604 -0.7604 -0.7205 -0.7205 -0.6298 -0.6298 -0.4623 -0.4623 -0.4584 -0.4584 -0.3132 -0.3132 -0.2256 -0.2256 -0.1079 -0.1079 -0.0700 -0.0700 0.2201 0.2201 0.2319 0.2319 6.3626 6.3626 6.4154 6.4154 7.2539 7.2539 7.2812 7.2812 7.6639 7.6639 7.7144 7.7144 7.8611 7.8611 7.8961 7.8961 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3465-0.0123 ( 13200 PWs) bands (ev): -47.9622 -47.9622 -47.9622 -47.9622 -20.0123 -20.0123 -20.0122 -20.0122 -19.8420 -19.8420 -19.8419 -19.8419 -19.8240 -19.8240 -19.8238 -19.8238 -15.0391 -15.0391 -15.0303 -15.0303 -15.0179 -15.0179 -15.0091 -15.0091 -5.1512 -5.1512 -5.1166 -5.1166 -3.4336 -3.4336 -3.2529 -3.2529 -2.3496 -2.3496 -2.2512 -2.2512 -2.0747 -2.0747 -1.8572 -1.8572 -1.8107 -1.8107 -1.7487 -1.7487 -1.5672 -1.5672 -1.4904 -1.4904 -1.1378 -1.1378 -1.0673 -1.0673 -0.9412 -0.9412 -0.8687 -0.8687 -0.7337 -0.7337 -0.6027 -0.6027 -0.4349 -0.4349 -0.4125 -0.4125 -0.3723 -0.3723 -0.3161 -0.3161 -0.1921 -0.1921 -0.1417 -0.1417 0.9018 0.9018 1.0012 1.0012 5.5243 5.5243 5.6328 5.6328 6.7093 6.7093 6.8109 6.8109 7.3272 7.3272 7.4663 7.4663 7.8062 7.8062 7.9566 7.9566 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3465 0.0602 ( 13200 PWs) bands (ev): -47.9622 -47.9622 -47.9622 -47.9622 -20.0123 -20.0123 -20.0122 -20.0122 -19.8420 -19.8420 -19.8419 -19.8419 -19.8240 -19.8240 -19.8238 -19.8238 -15.0367 -15.0367 -15.0344 -15.0344 -15.0138 -15.0138 -15.0116 -15.0116 -5.1462 -5.1462 -5.1220 -5.1220 -3.4000 -3.4000 -3.2961 -3.2961 -2.3275 -2.3275 -2.2637 -2.2637 -1.9987 -1.9987 -1.9231 -1.9231 -1.8020 -1.8020 -1.7839 -1.7839 -1.5435 -1.5435 -1.5213 -1.5213 -1.1276 -1.1276 -1.0682 -1.0682 -0.9052 -0.9052 -0.8614 -0.8614 -0.7351 -0.7351 -0.6345 -0.6345 -0.4337 -0.4337 -0.4064 -0.4064 -0.3603 -0.3603 -0.3415 -0.3415 -0.1699 -0.1699 -0.1537 -0.1537 0.9023 0.9023 1.0008 1.0008 5.4972 5.4972 5.6669 5.6669 6.6989 6.6989 6.8314 6.8314 7.2394 7.2394 7.5207 7.5207 7.8231 7.8231 7.9708 7.9708 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3465-0.0849 ( 13200 PWs) bands (ev): -47.9622 -47.9622 -47.9622 -47.9622 -20.0123 -20.0123 -20.0122 -20.0122 -19.8420 -19.8420 -19.8419 -19.8419 -19.8240 -19.8240 -19.8238 -19.8238 -15.0383 -15.0383 -15.0320 -15.0320 -15.0162 -15.0162 -15.0099 -15.0099 -5.1554 -5.1554 -5.1119 -5.1119 -3.4675 -3.4675 -3.1996 -3.1996 -2.4045 -2.4045 -2.2309 -2.2309 -2.1025 -2.1025 -1.8490 -1.8490 -1.8141 -1.8141 -1.7215 -1.7215 -1.5102 -1.5102 -1.4889 -1.4889 -1.1474 -1.1474 -1.0719 -1.0719 -1.0028 -1.0028 -0.8677 -0.8677 -0.7447 -0.7447 -0.5689 -0.5689 -0.4279 -0.4279 -0.4152 -0.4152 -0.3758 -0.3758 -0.3120 -0.3120 -0.1896 -0.1896 -0.1449 -0.1449 0.9020 0.9020 1.0007 1.0007 5.4910 5.4910 5.6730 5.6730 6.7120 6.7120 6.7811 6.7811 7.3620 7.3620 7.4739 7.4739 7.8036 7.8036 7.9306 7.9306 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5879 0.0041 ( 13199 PWs) bands (ev): -47.9618 -47.9618 -47.9618 -47.9618 -20.0151 -20.0151 -20.0149 -20.0149 -19.8422 -19.8422 -19.8420 -19.8420 -19.8309 -19.8309 -19.8307 -19.8307 -14.9956 -14.9956 -14.9933 -14.9933 -14.9865 -14.9865 -14.9847 -14.9847 -5.0913 -5.0913 -5.0651 -5.0651 -3.3004 -3.3004 -3.2134 -3.2134 -2.2918 -2.2918 -2.2746 -2.2746 -2.0591 -2.0591 -2.0183 -2.0183 -1.9196 -1.9196 -1.8887 -1.8887 -1.6460 -1.6460 -1.5927 -1.5927 -1.2781 -1.2781 -1.2623 -1.2623 -0.9287 -0.9287 -0.8870 -0.8870 -0.6916 -0.6916 -0.6100 -0.6100 -0.4753 -0.4753 -0.4223 -0.4223 -0.3516 -0.3516 -0.3223 -0.3223 -0.2331 -0.2331 -0.1971 -0.1971 1.6043 1.6043 1.6437 1.6437 4.8614 4.8614 5.0904 5.0904 6.2607 6.2607 6.3233 6.3233 7.0970 7.0970 7.2247 7.2247 7.6621 7.6621 7.8539 7.8539 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5879 0.0767 ( 13204 PWs) bands (ev): -47.9618 -47.9618 -47.9618 -47.9618 -20.0151 -20.0151 -20.0149 -20.0149 -19.8422 -19.8422 -19.8420 -19.8420 -19.8309 -19.8309 -19.8307 -19.8307 -14.9960 -14.9960 -14.9925 -14.9925 -14.9874 -14.9874 -14.9842 -14.9842 -5.0931 -5.0931 -5.0632 -5.0632 -3.3222 -3.3222 -3.1846 -3.1846 -2.3267 -2.3267 -2.3060 -2.3060 -2.0189 -2.0189 -1.9476 -1.9476 -1.9260 -1.9260 -1.8277 -1.8277 -1.7541 -1.7541 -1.6155 -1.6155 -1.3016 -1.3016 -1.2271 -1.2271 -0.9248 -0.9248 -0.8837 -0.8837 -0.6793 -0.6793 -0.5704 -0.5704 -0.5055 -0.5055 -0.4334 -0.4334 -0.3552 -0.3552 -0.3270 -0.3270 -0.2362 -0.2362 -0.1909 -0.1909 1.6028 1.6028 1.6457 1.6457 4.8373 4.8373 5.1276 5.1276 6.2051 6.2051 6.3661 6.3661 6.9926 6.9926 7.3969 7.3969 7.5927 7.5927 7.8680 7.8680 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5879-0.0684 ( 13215 PWs) bands (ev): -47.9618 -47.9618 -47.9618 -47.9618 -20.0152 -20.0152 -20.0149 -20.0149 -19.8423 -19.8423 -19.8420 -19.8420 -19.8309 -19.8309 -19.8307 -19.8307 -14.9956 -14.9956 -14.9933 -14.9933 -14.9865 -14.9865 -14.9847 -14.9847 -5.0916 -5.0916 -5.0648 -5.0648 -3.3032 -3.3032 -3.2093 -3.2093 -2.3095 -2.3095 -2.2859 -2.2859 -2.0480 -2.0480 -1.9768 -1.9768 -1.9237 -1.9237 -1.8614 -1.8614 -1.6980 -1.6980 -1.5988 -1.5988 -1.2990 -1.2990 -1.2412 -1.2412 -0.9322 -0.9322 -0.8854 -0.8854 -0.6695 -0.6695 -0.5989 -0.5989 -0.4802 -0.4802 -0.4291 -0.4291 -0.3500 -0.3500 -0.3324 -0.3324 -0.2415 -0.2415 -0.1904 -0.1904 1.6046 1.6046 1.6439 1.6439 4.8447 4.8447 5.1144 5.1144 6.2350 6.2350 6.3376 6.3376 7.0460 7.0460 7.3203 7.3203 7.5953 7.5953 7.8871 7.8871 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3543-0.0000 ( 13251 PWs) bands (ev): -47.9621 -47.9621 -47.9621 -47.9621 -20.0125 -20.0125 -20.0122 -20.0122 -19.8401 -19.8401 -19.8399 -19.8399 -19.8272 -19.8272 -19.8270 -19.8270 -15.0344 -15.0344 -15.0253 -15.0253 -15.0134 -15.0134 -15.0042 -15.0042 -5.1503 -5.1503 -5.1114 -5.1114 -3.4649 -3.4649 -3.1966 -3.1966 -2.4014 -2.4014 -2.2400 -2.2400 -2.1245 -2.1245 -1.8532 -1.8532 -1.8190 -1.8190 -1.6981 -1.6981 -1.5259 -1.5259 -1.4966 -1.4966 -1.1277 -1.1277 -1.0726 -1.0726 -0.9857 -0.9857 -0.8653 -0.8653 -0.8104 -0.8104 -0.5628 -0.5628 -0.4205 -0.4205 -0.4121 -0.4121 -0.3907 -0.3907 -0.3199 -0.3199 -0.1983 -0.1983 -0.1494 -0.1494 1.0095 1.0095 1.0284 1.0284 5.4848 5.4848 5.6081 5.6081 6.6495 6.6495 6.8924 6.8924 7.3818 7.3818 7.4131 7.4131 7.7291 7.7291 7.9836 7.9836 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3543 0.0726 ( 13235 PWs) bands (ev): -47.9621 -47.9621 -47.9621 -47.9621 -20.0125 -20.0125 -20.0121 -20.0121 -19.8400 -19.8400 -19.8399 -19.8399 -19.8272 -19.8272 -19.8270 -19.8270 -15.0327 -15.0327 -15.0285 -15.0285 -15.0102 -15.0102 -15.0059 -15.0059 -5.1410 -5.1410 -5.1215 -5.1215 -3.4090 -3.4090 -3.2783 -3.2783 -2.3420 -2.3420 -2.2694 -2.2694 -2.0424 -2.0424 -1.8780 -1.8780 -1.8115 -1.8115 -1.7647 -1.7647 -1.5645 -1.5645 -1.5236 -1.5236 -1.1067 -1.1067 -1.0807 -1.0807 -0.9146 -0.9146 -0.8727 -0.8727 -0.7557 -0.7557 -0.6190 -0.6190 -0.4220 -0.4220 -0.4125 -0.4125 -0.3868 -0.3868 -0.3432 -0.3432 -0.1843 -0.1843 -0.1542 -0.1542 1.0146 1.0146 1.0241 1.0241 5.5120 5.5120 5.5731 5.5731 6.7270 6.7270 6.8561 6.8561 7.3205 7.3205 7.3509 7.3509 7.8457 7.8457 7.9628 7.9628 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3543-0.0726 ( 13235 PWs) bands (ev): -47.9621 -47.9621 -47.9621 -47.9621 -20.0125 -20.0125 -20.0121 -20.0121 -19.8400 -19.8400 -19.8399 -19.8399 -19.8272 -19.8272 -19.8270 -19.8270 -15.0327 -15.0327 -15.0285 -15.0285 -15.0102 -15.0102 -15.0059 -15.0059 -5.1410 -5.1410 -5.1215 -5.1215 -3.4090 -3.4090 -3.2783 -3.2783 -2.3420 -2.3420 -2.2694 -2.2694 -2.0424 -2.0424 -1.8780 -1.8780 -1.8115 -1.8115 -1.7647 -1.7647 -1.5645 -1.5645 -1.5235 -1.5235 -1.1067 -1.1067 -1.0807 -1.0807 -0.9146 -0.9146 -0.8727 -0.8727 -0.7557 -0.7557 -0.6190 -0.6190 -0.4220 -0.4220 -0.4125 -0.4125 -0.3868 -0.3868 -0.3432 -0.3432 -0.1843 -0.1843 -0.1542 -0.1542 1.0146 1.0146 1.0241 1.0241 5.5120 5.5120 5.5730 5.5730 6.7270 6.7270 6.8561 6.8561 7.3206 7.3206 7.3508 7.3508 7.8457 7.8457 7.9628 7.9628 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2414-0.0082 ( 13227 PWs) bands (ev): -47.9620 -47.9620 -47.9620 -47.9620 -20.0138 -20.0138 -20.0136 -20.0136 -19.8432 -19.8432 -19.8431 -19.8431 -19.8258 -19.8258 -19.8257 -19.8257 -15.0196 -15.0196 -15.0113 -15.0113 -15.0048 -15.0048 -14.9966 -14.9966 -5.1326 -5.1326 -5.0905 -5.0905 -3.3950 -3.3950 -3.2204 -3.2204 -2.3528 -2.3528 -2.3179 -2.3179 -2.2150 -2.2150 -1.9100 -1.9100 -1.7935 -1.7935 -1.7507 -1.7507 -1.6688 -1.6688 -1.6070 -1.6070 -1.0351 -1.0351 -0.9608 -0.9608 -0.9399 -0.9399 -0.8958 -0.8958 -0.7951 -0.7951 -0.5939 -0.5939 -0.4922 -0.4922 -0.4056 -0.4056 -0.3454 -0.3454 -0.3272 -0.3272 -0.1822 -0.1822 -0.1177 -0.1177 1.2190 1.2190 1.3203 1.3203 4.8419 4.8419 5.0683 5.0683 6.8553 6.8553 7.0694 7.0694 7.1417 7.1417 7.1664 7.1664 7.7481 7.7481 8.2373 8.2373 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2414 0.0643 ( 13220 PWs) bands (ev): -47.9620 -47.9620 -47.9620 -47.9620 -20.0138 -20.0138 -20.0136 -20.0136 -19.8433 -19.8433 -19.8431 -19.8431 -19.8258 -19.8258 -19.8257 -19.8257 -15.0191 -15.0191 -15.0128 -15.0128 -15.0032 -15.0032 -14.9972 -14.9972 -5.1304 -5.1304 -5.0929 -5.0929 -3.3723 -3.3723 -3.2488 -3.2488 -2.3788 -2.3788 -2.3642 -2.3642 -1.9948 -1.9948 -1.9725 -1.9725 -1.8124 -1.8124 -1.7696 -1.7696 -1.7516 -1.7516 -1.5996 -1.5996 -1.0316 -1.0316 -0.9607 -0.9607 -0.9397 -0.9397 -0.8791 -0.8791 -0.7075 -0.7075 -0.6372 -0.6372 -0.5223 -0.5223 -0.4038 -0.4038 -0.3457 -0.3457 -0.3322 -0.3322 -0.1822 -0.1822 -0.1153 -0.1153 1.2164 1.2164 1.3231 1.3231 4.8200 4.8200 5.1016 5.1016 6.8339 6.8339 6.9016 6.9016 7.1847 7.1847 7.3514 7.3514 7.7191 7.7191 8.2507 8.2507 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2414-0.0808 ( 13231 PWs) bands (ev): -47.9620 -47.9620 -47.9620 -47.9620 -20.0138 -20.0138 -20.0136 -20.0136 -19.8433 -19.8433 -19.8431 -19.8431 -19.8258 -19.8258 -19.8257 -19.8257 -15.0177 -15.0177 -15.0152 -15.0152 -15.0006 -15.0006 -14.9988 -14.9988 -5.1352 -5.1352 -5.0875 -5.0875 -3.4202 -3.4202 -3.1810 -3.1810 -2.3879 -2.3879 -2.3640 -2.3640 -2.1630 -2.1630 -1.8470 -1.8470 -1.8003 -1.8003 -1.7224 -1.7224 -1.7096 -1.7096 -1.6409 -1.6409 -1.0360 -1.0360 -0.9720 -0.9720 -0.9424 -0.9424 -0.8857 -0.8857 -0.8018 -0.8018 -0.5445 -0.5445 -0.4805 -0.4805 -0.4381 -0.4381 -0.3480 -0.3480 -0.3357 -0.3357 -0.1907 -0.1907 -0.1111 -0.1111 1.2202 1.2202 1.3200 1.3200 4.8111 4.8111 5.1125 5.1125 6.7794 6.7794 6.9586 6.9586 7.2127 7.2127 7.3281 7.3281 7.6936 7.6936 8.2608 8.2608 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0078-0.0123 ( 13200 PWs) bands (ev): -47.9622 -47.9622 -47.9622 -47.9622 -20.0123 -20.0123 -20.0122 -20.0122 -19.8420 -19.8420 -19.8419 -19.8419 -19.8240 -19.8240 -19.8238 -19.8238 -15.0391 -15.0391 -15.0303 -15.0303 -15.0179 -15.0179 -15.0091 -15.0091 -5.1511 -5.1511 -5.1167 -5.1167 -3.4335 -3.4335 -3.2530 -3.2530 -2.3496 -2.3496 -2.2512 -2.2512 -2.0747 -2.0747 -1.8572 -1.8572 -1.8107 -1.8107 -1.7487 -1.7487 -1.5672 -1.5672 -1.4904 -1.4904 -1.1380 -1.1380 -1.0671 -1.0671 -0.9412 -0.9412 -0.8686 -0.8686 -0.7338 -0.7338 -0.6028 -0.6028 -0.4348 -0.4348 -0.4125 -0.4125 -0.3724 -0.3724 -0.3161 -0.3161 -0.1921 -0.1921 -0.1417 -0.1417 0.9015 0.9015 1.0015 1.0015 5.5241 5.5241 5.6330 5.6330 6.7092 6.7092 6.8111 6.8111 7.3271 7.3271 7.4664 7.4664 7.8061 7.8061 7.9567 7.9567 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0078 0.0602 ( 13200 PWs) bands (ev): -47.9622 -47.9622 -47.9622 -47.9622 -20.0123 -20.0123 -20.0122 -20.0122 -19.8420 -19.8420 -19.8419 -19.8419 -19.8240 -19.8240 -19.8238 -19.8238 -15.0367 -15.0367 -15.0343 -15.0343 -15.0138 -15.0138 -15.0116 -15.0116 -5.1460 -5.1460 -5.1222 -5.1222 -3.3999 -3.3999 -3.2962 -3.2962 -2.3275 -2.3275 -2.2637 -2.2637 -1.9987 -1.9987 -1.9231 -1.9231 -1.8020 -1.8020 -1.7839 -1.7839 -1.5434 -1.5434 -1.5213 -1.5213 -1.1278 -1.1278 -1.0680 -1.0680 -0.9052 -0.9052 -0.8614 -0.8614 -0.7350 -0.7350 -0.6347 -0.6347 -0.4335 -0.4335 -0.4064 -0.4064 -0.3603 -0.3603 -0.3415 -0.3415 -0.1699 -0.1699 -0.1536 -0.1536 0.9021 0.9021 1.0010 1.0010 5.4970 5.4970 5.6671 5.6671 6.6987 6.6987 6.8315 6.8315 7.2394 7.2394 7.5208 7.5208 7.8230 7.8230 7.9709 7.9709 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0078-0.0849 ( 13200 PWs) bands (ev): -47.9622 -47.9622 -47.9622 -47.9622 -20.0123 -20.0123 -20.0122 -20.0122 -19.8420 -19.8420 -19.8419 -19.8419 -19.8240 -19.8240 -19.8238 -19.8238 -15.0383 -15.0383 -15.0321 -15.0321 -15.0162 -15.0162 -15.0099 -15.0099 -5.1553 -5.1553 -5.1120 -5.1120 -3.4675 -3.4675 -3.1997 -3.1997 -2.4045 -2.4045 -2.2309 -2.2309 -2.1025 -2.1025 -1.8490 -1.8490 -1.8141 -1.8141 -1.7214 -1.7214 -1.5103 -1.5103 -1.4889 -1.4889 -1.1475 -1.1475 -1.0718 -1.0718 -1.0028 -1.0028 -0.8675 -0.8675 -0.7448 -0.7448 -0.5690 -0.5690 -0.4278 -0.4278 -0.4152 -0.4152 -0.3759 -0.3759 -0.3120 -0.3120 -0.1897 -0.1897 -0.1448 -0.1448 0.9018 0.9018 1.0010 1.0010 5.4909 5.4909 5.6731 5.6731 6.7118 6.7118 6.7812 6.7812 7.3619 7.3619 7.4740 7.4740 7.8036 7.8036 7.9307 7.9307 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2258-0.0164 ( 13210 PWs) bands (ev): -47.9621 -47.9621 -47.9621 -47.9621 -20.0139 -20.0139 -20.0137 -20.0137 -19.8460 -19.8460 -19.8460 -19.8460 -19.8211 -19.8211 -19.8210 -19.8210 -15.0257 -15.0257 -15.0198 -15.0198 -15.0117 -15.0117 -15.0057 -15.0057 -5.1231 -5.1231 -5.1085 -5.1085 -3.3577 -3.3577 -3.2718 -3.2718 -2.4059 -2.4059 -2.3583 -2.3583 -2.1067 -2.1067 -1.8655 -1.8655 -1.7793 -1.7793 -1.7692 -1.7692 -1.7121 -1.7121 -1.6898 -1.6898 -0.9716 -0.9716 -0.9632 -0.9632 -0.8842 -0.8842 -0.8216 -0.8216 -0.7379 -0.7379 -0.6056 -0.6056 -0.4782 -0.4782 -0.4638 -0.4638 -0.3486 -0.3486 -0.3359 -0.3359 -0.1633 -0.1633 -0.1141 -0.1141 1.1882 1.1882 1.1932 1.1932 4.8815 4.8815 4.9077 4.9077 6.9552 6.9552 7.0633 7.0633 7.0855 7.0855 7.2873 7.2873 7.8674 7.8674 8.0999 8.0999 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2258 0.0561 ( 13226 PWs) bands (ev): -47.9621 -47.9621 -47.9621 -47.9621 -20.0139 -20.0139 -20.0138 -20.0138 -19.8461 -19.8461 -19.8460 -19.8460 -19.8211 -19.8211 -19.8210 -19.8210 -15.0241 -15.0241 -15.0226 -15.0226 -15.0089 -15.0089 -15.0074 -15.0074 -5.1206 -5.1206 -5.1110 -5.1110 -3.3542 -3.3542 -3.2762 -3.2762 -2.4037 -2.4037 -2.3386 -2.3386 -2.0946 -2.0946 -1.9902 -1.9902 -1.7738 -1.7738 -1.7460 -1.7460 -1.7063 -1.7063 -1.6102 -1.6102 -0.9754 -0.9754 -0.9661 -0.9661 -0.8710 -0.8710 -0.8263 -0.8263 -0.7572 -0.7572 -0.6583 -0.6583 -0.4922 -0.4922 -0.4136 -0.4136 -0.3434 -0.3434 -0.3323 -0.3323 -0.1489 -0.1489 -0.1242 -0.1242 1.1790 1.1790 1.2008 1.2008 4.8762 4.8762 4.9126 4.9126 6.9265 6.9265 7.0903 7.0903 7.1761 7.1761 7.1847 7.1847 7.9272 7.9272 8.0546 8.0546 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2258-0.0890 ( 13206 PWs) bands (ev): -47.9621 -47.9621 -47.9621 -47.9621 -20.0139 -20.0139 -20.0137 -20.0137 -19.8460 -19.8460 -19.8460 -19.8460 -19.8211 -19.8211 -19.8210 -19.8210 -15.0263 -15.0263 -15.0181 -15.0181 -15.0134 -15.0134 -15.0052 -15.0052 -5.1278 -5.1278 -5.1036 -5.1036 -3.3933 -3.3933 -3.2282 -3.2282 -2.3585 -2.3585 -2.3345 -2.3345 -2.2506 -2.2506 -1.9185 -1.9185 -1.7744 -1.7744 -1.7498 -1.7498 -1.6471 -1.6471 -1.6094 -1.6094 -0.9861 -0.9861 -0.9682 -0.9682 -0.8728 -0.8728 -0.8626 -0.8626 -0.7951 -0.7951 -0.6037 -0.6037 -0.4889 -0.4889 -0.4132 -0.4132 -0.3457 -0.3457 -0.3278 -0.3278 -0.1492 -0.1492 -0.1250 -0.1250 1.1771 1.1771 1.2026 1.2026 4.8630 4.8630 4.9255 4.9255 6.9718 6.9718 7.0109 7.0109 7.1158 7.1158 7.2931 7.2931 7.9335 7.9335 8.0382 8.0382 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.7086-0.0000 ( 13175 PWs) bands (ev): -47.9619 -47.9619 -47.9619 -47.9619 -20.0151 -20.0151 -20.0149 -20.0149 -19.8446 -19.8446 -19.8443 -19.8443 -19.8273 -19.8273 -19.8273 -19.8273 -15.0011 -15.0011 -14.9971 -14.9971 -14.9925 -14.9925 -14.9886 -14.9886 -5.0816 -5.0816 -5.0790 -5.0790 -3.2644 -3.2644 -3.2541 -3.2541 -2.3492 -2.3492 -2.2833 -2.2833 -2.0259 -2.0259 -1.9368 -1.9368 -1.9098 -1.9098 -1.8360 -1.8360 -1.7048 -1.7048 -1.6958 -1.6958 -1.2695 -1.2695 -1.2033 -1.2033 -0.9164 -0.9164 -0.8686 -0.8686 -0.6482 -0.6482 -0.5841 -0.5841 -0.5000 -0.5000 -0.4468 -0.4468 -0.3581 -0.3581 -0.3311 -0.3311 -0.2385 -0.2385 -0.1798 -0.1798 1.5571 1.5571 1.5721 1.5721 4.9080 4.9080 4.9604 4.9604 6.3071 6.3071 6.4091 6.4091 7.0899 7.0899 7.2770 7.2770 7.6991 7.6991 7.8364 7.8364 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.7086 0.0726 ( 13192 PWs) bands (ev): -47.9619 -47.9619 -47.9619 -47.9619 -20.0152 -20.0152 -20.0150 -20.0150 -19.8446 -19.8446 -19.8443 -19.8443 -19.8274 -19.8274 -19.8273 -19.8273 -15.0003 -15.0003 -14.9985 -14.9985 -14.9911 -14.9911 -14.9893 -14.9893 -5.0809 -5.0809 -5.0796 -5.0796 -3.2625 -3.2625 -3.2574 -3.2574 -2.3133 -2.3133 -2.2688 -2.2688 -2.0709 -2.0709 -2.0177 -2.0177 -1.9039 -1.9039 -1.8669 -1.8669 -1.6410 -1.6410 -1.6234 -1.6234 -1.2579 -1.2579 -1.2277 -1.2277 -0.9277 -0.9277 -0.8718 -0.8718 -0.6866 -0.6866 -0.6102 -0.6102 -0.4619 -0.4619 -0.4333 -0.4333 -0.3510 -0.3510 -0.3323 -0.3323 -0.2246 -0.2246 -0.1931 -0.1931 1.5605 1.5605 1.5680 1.5680 4.9203 4.9203 4.9465 4.9465 6.3275 6.3275 6.3818 6.3818 7.1376 7.1376 7.2518 7.2518 7.7095 7.7095 7.8009 7.8009 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.7086-0.0726 ( 13192 PWs) bands (ev): -47.9619 -47.9619 -47.9619 -47.9619 -20.0152 -20.0152 -20.0150 -20.0150 -19.8446 -19.8446 -19.8443 -19.8443 -19.8274 -19.8274 -19.8273 -19.8273 -15.0003 -15.0003 -14.9985 -14.9985 -14.9911 -14.9911 -14.9893 -14.9893 -5.0809 -5.0809 -5.0796 -5.0796 -3.2625 -3.2625 -3.2574 -3.2574 -2.3132 -2.3132 -2.2688 -2.2688 -2.0709 -2.0709 -2.0178 -2.0178 -1.9039 -1.9039 -1.8669 -1.8669 -1.6409 -1.6409 -1.6235 -1.6235 -1.2579 -1.2579 -1.2277 -1.2277 -0.9277 -0.9277 -0.8718 -0.8718 -0.6866 -0.6866 -0.6103 -0.6103 -0.4619 -0.4619 -0.4333 -0.4333 -0.3510 -0.3510 -0.3323 -0.3323 -0.2245 -0.2245 -0.1931 -0.1931 1.5605 1.5605 1.5680 1.5680 4.9202 4.9202 4.9466 4.9466 6.3275 6.3275 6.3819 6.3819 7.1375 7.1375 7.2519 7.2519 7.7094 7.7094 7.8010 7.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.4750-0.0041 ( 13199 PWs) bands (ev): -47.9618 -47.9618 -47.9618 -47.9618 -20.0151 -20.0151 -20.0149 -20.0149 -19.8422 -19.8422 -19.8420 -19.8420 -19.8309 -19.8309 -19.8307 -19.8307 -14.9957 -14.9957 -14.9932 -14.9932 -14.9866 -14.9866 -14.9846 -14.9846 -5.0910 -5.0910 -5.0653 -5.0653 -3.3003 -3.3003 -3.2135 -3.2135 -2.2919 -2.2919 -2.2745 -2.2745 -2.0591 -2.0591 -2.0183 -2.0183 -1.9196 -1.9196 -1.8887 -1.8887 -1.6460 -1.6460 -1.5927 -1.5927 -1.2781 -1.2781 -1.2623 -1.2623 -0.9285 -0.9285 -0.8871 -0.8871 -0.6915 -0.6915 -0.6101 -0.6101 -0.4753 -0.4753 -0.4222 -0.4222 -0.3515 -0.3515 -0.3225 -0.3225 -0.2332 -0.2332 -0.1970 -0.1970 1.6041 1.6041 1.6439 1.6439 4.8613 4.8613 5.0906 5.0906 6.2608 6.2608 6.3232 6.3232 7.0969 7.0969 7.2248 7.2248 7.6620 7.6620 7.8540 7.8540 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4750 0.0684 ( 13215 PWs) bands (ev): -47.9618 -47.9618 -47.9618 -47.9618 -20.0152 -20.0152 -20.0149 -20.0149 -19.8423 -19.8423 -19.8420 -19.8420 -19.8309 -19.8309 -19.8307 -19.8307 -14.9957 -14.9957 -14.9932 -14.9932 -14.9866 -14.9866 -14.9846 -14.9846 -5.0914 -5.0914 -5.0650 -5.0650 -3.3031 -3.3031 -3.2093 -3.2093 -2.3095 -2.3095 -2.2858 -2.2858 -2.0480 -2.0480 -1.9768 -1.9768 -1.9237 -1.9237 -1.8614 -1.8614 -1.6980 -1.6980 -1.5988 -1.5988 -1.2990 -1.2990 -1.2412 -1.2412 -0.9321 -0.9321 -0.8855 -0.8855 -0.6695 -0.6695 -0.5989 -0.5989 -0.4803 -0.4803 -0.4290 -0.4290 -0.3499 -0.3499 -0.3325 -0.3325 -0.2416 -0.2416 -0.1903 -0.1903 1.6043 1.6043 1.6442 1.6442 4.8446 4.8446 5.1146 5.1146 6.2350 6.2350 6.3376 6.3376 7.0460 7.0460 7.3203 7.3203 7.5952 7.5952 7.8871 7.8871 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4750-0.0767 ( 13204 PWs) bands (ev): -47.9618 -47.9618 -47.9618 -47.9618 -20.0151 -20.0151 -20.0149 -20.0149 -19.8422 -19.8422 -19.8420 -19.8420 -19.8309 -19.8309 -19.8307 -19.8307 -14.9961 -14.9961 -14.9925 -14.9925 -14.9874 -14.9874 -14.9842 -14.9842 -5.0929 -5.0929 -5.0634 -5.0634 -3.3221 -3.3221 -3.1847 -3.1847 -2.3266 -2.3266 -2.3061 -2.3061 -2.0188 -2.0188 -1.9476 -1.9476 -1.9260 -1.9260 -1.8277 -1.8277 -1.7541 -1.7541 -1.6155 -1.6155 -1.3016 -1.3016 -1.2271 -1.2271 -0.9247 -0.9247 -0.8839 -0.8839 -0.6793 -0.6793 -0.5705 -0.5705 -0.5055 -0.5055 -0.4334 -0.4334 -0.3551 -0.3551 -0.3271 -0.3271 -0.2363 -0.2363 -0.1908 -0.1908 1.6026 1.6026 1.6459 1.6459 4.8371 4.8371 5.1278 5.1278 6.2051 6.2051 6.3660 6.3660 6.9926 6.9926 7.3969 7.3969 7.5926 7.5926 7.8681 7.8681 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 0.0000 0.0000 0.0000 0.0000 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 3.1213 ev ! total energy = -494.75660355 Ry Harris-Foulkes estimate = -494.75660355 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -286.03996293 Ry hartree contribution = 179.10111754 Ry xc contribution = -115.02832419 Ry ewald contribution = -272.78943397 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaAgxCNx2.save init_run : 5.42s CPU 5.64s WALL ( 1 calls) electrons : 139.64s CPU 141.44s WALL ( 1 calls) Called by init_run: wfcinit : 4.98s CPU 5.13s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 121.26s CPU 122.73s WALL ( 10 calls) sum_band : 17.63s CPU 17.87s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 0.65s CPU 0.66s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.30s WALL ( 798 calls) cegterg : 118.32s CPU 119.51s WALL ( 380 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.33s WALL ( 380 calls) addusdens : 0.45s CPU 0.46s WALL ( 10 calls) Called by *egterg: h_psi : 81.28s CPU 82.65s WALL ( 1421 calls) s_psi : 5.10s CPU 5.12s WALL ( 1421 calls) g_psi : 0.14s CPU 0.14s WALL ( 1003 calls) cdiaghg : 22.45s CPU 22.48s WALL ( 1383 calls) cegterg:over : 5.23s CPU 5.21s WALL ( 1003 calls) cegterg:upda : 3.62s CPU 3.56s WALL ( 1003 calls) cegterg:last : 1.44s CPU 1.44s WALL ( 380 calls) cdiaghg:chol : 1.07s CPU 1.03s WALL ( 1383 calls) cdiaghg:inve : 0.54s CPU 0.66s WALL ( 1383 calls) cdiaghg:para : 1.48s CPU 1.37s WALL ( 2766 calls) Called by h_psi: h_psi:vloc : 72.06s CPU 73.39s WALL ( 1421 calls) h_psi:vnl : 9.06s CPU 9.06s WALL ( 1421 calls) add_vuspsi : 4.29s CPU 4.29s WALL ( 1421 calls) General routines calbec : 6.45s CPU 6.50s WALL ( 1801 calls) fft : 0.16s CPU 0.15s WALL ( 325 calls) ffts : 0.02s CPU 0.03s WALL ( 84 calls) fftw : 82.31s CPU 83.62s WALL ( 449876 calls) interpolate : 0.06s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 47.40s CPU 48.30s WALL ( 450285 calls) PWSCF : 2m35.52s CPU 2m43.17s WALL This run was terminated on: 4:27:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=