Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:24:50 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 140 104 28 8834 5670 796 Max 141 105 29 8838 5694 800 Sum 5047 3769 1017 318091 204533 28729 bravais-lattice index = 14 lattice parameter (alat) = 12.9849 a.u. unit-cell volume = 3815.4674 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 166.00 number of Kohn-Sham states= 200 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.984874 celldm(2)= 1.305881 celldm(3)= 1.376712 celldm(4)= -0.192042 celldm(5)= -0.097340 celldm(6)= -0.100987 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.131877 1.299205 0.000000 ) a(3) = ( -0.134009 -0.279348 1.341395 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.101506 0.121041 ) b(2) = ( 0.000000 0.769701 0.160292 ) b(3) = ( 0.000000 0.000000 0.745492 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Re 15.00 186.20700 Re( 1.00) P 5.00 30.97380 P( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2484974), wk = 0.0555556 k( 3) = ( 0.0000000 0.2565672 0.0534306), wk = 0.0555556 k( 4) = ( 0.0000000 0.2565672 0.3019281), wk = 0.0555556 k( 5) = ( 0.0000000 0.2565672 -0.1950668), wk = 0.0555556 k( 6) = ( 0.2500000 0.0253764 0.0302603), wk = 0.0555556 k( 7) = ( 0.2500000 0.0253764 0.2787578), wk = 0.0555556 k( 8) = ( 0.2500000 0.0253764 -0.2182371), wk = 0.0555556 k( 9) = ( 0.2500000 0.2819436 0.0836909), wk = 0.0555556 k( 10) = ( 0.2500000 0.2819436 0.3321884), wk = 0.0555556 k( 11) = ( 0.2500000 0.2819436 -0.1648065), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2311907 -0.0231703), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2311907 0.2253271), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2311907 -0.2716677), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0507529 -0.0605206), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0507529 0.1879768), wk = 0.0555556 k( 17) = ( -0.5000000 0.2058143 -0.0070900), wk = 0.0555556 k( 18) = ( -0.5000000 0.2058143 0.2414074), wk = 0.0555556 k( 19) = ( -0.5000000 0.2058143 -0.2555875), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 318091 G-vectors FFT dimensions: ( 72, 96, 100) Smooth grid: 204533 G-vectors FFT dimensions: ( 64, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.36 Mb ( 1428, 200) NL pseudopotentials 8.15 Mb ( 714, 748) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.07 Mb ( 8835) G-vector shells 0.07 Mb ( 8734) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.43 Mb ( 1428, 800) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 4.57 Mb ( 748, 2, 200) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 165.99893, renormalised to 166.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 20.8 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.78E-04, avg # of iterations = 2.0 total cpu time spent up to now is 118.6 secs total energy = -1008.38374381 Ry Harris-Foulkes estimate = -1009.05294944 Ry estimated scf accuracy < 0.94498416 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 5.4 total cpu time spent up to now is 186.3 secs total energy = -1008.09297076 Ry Harris-Foulkes estimate = -1009.16542765 Ry estimated scf accuracy < 2.70739532 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 3.5 total cpu time spent up to now is 238.9 secs total energy = -1008.09387416 Ry Harris-Foulkes estimate = -1008.98561104 Ry estimated scf accuracy < 5.00258603 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 4.8 total cpu time spent up to now is 286.2 secs total energy = -1008.75049433 Ry Harris-Foulkes estimate = -1008.78434178 Ry estimated scf accuracy < 0.11043527 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-05, avg # of iterations = 4.2 total cpu time spent up to now is 339.9 secs total energy = -1008.75530202 Ry Harris-Foulkes estimate = -1008.76557643 Ry estimated scf accuracy < 0.05220777 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-05, avg # of iterations = 4.8 total cpu time spent up to now is 385.9 secs total energy = -1008.75376815 Ry Harris-Foulkes estimate = -1008.76019993 Ry estimated scf accuracy < 0.04165512 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 425.7 secs total energy = -1008.75298067 Ry Harris-Foulkes estimate = -1008.75584637 Ry estimated scf accuracy < 0.02011358 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 7.5 total cpu time spent up to now is 476.0 secs total energy = -1008.75194633 Ry Harris-Foulkes estimate = -1008.75357298 Ry estimated scf accuracy < 0.01087796 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-06, avg # of iterations = 2.7 total cpu time spent up to now is 518.3 secs total energy = -1008.75097777 Ry Harris-Foulkes estimate = -1008.75216603 Ry estimated scf accuracy < 0.00536395 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 8.2 total cpu time spent up to now is 570.0 secs total energy = -1008.75062158 Ry Harris-Foulkes estimate = -1008.75119635 Ry estimated scf accuracy < 0.00165285 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-07, avg # of iterations = 6.3 total cpu time spent up to now is 619.8 secs total energy = -1008.75081651 Ry Harris-Foulkes estimate = -1008.75083257 Ry estimated scf accuracy < 0.00006489 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 673.5 secs total energy = -1008.75082986 Ry Harris-Foulkes estimate = -1008.75083506 Ry estimated scf accuracy < 0.00001245 Ry iteration # 13 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-09, avg # of iterations = 2.0 total cpu time spent up to now is 717.3 secs total energy = -1008.75083186 Ry Harris-Foulkes estimate = -1008.75083200 Ry estimated scf accuracy < 0.00000026 Ry iteration # 14 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 3.4 total cpu time spent up to now is 780.1 secs total energy = -1008.75083195 Ry Harris-Foulkes estimate = -1008.75083212 Ry estimated scf accuracy < 0.00000044 Ry iteration # 15 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 2.0 total cpu time spent up to now is 827.7 secs total energy = -1008.75083203 Ry Harris-Foulkes estimate = -1008.75083203 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-12, avg # of iterations = 2.0 total cpu time spent up to now is 876.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25513 PWs) bands (ev): -76.0216 -76.0216 -76.0213 -76.0213 -45.9436 -45.9436 -45.9417 -45.9417 -35.0713 -35.0713 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0864 -16.0864 -16.0542 -16.0542 -13.6851 -13.6851 -13.6668 -13.6668 -13.6446 -13.6446 -13.6355 -13.6355 -13.6095 -13.6095 -13.6047 -13.6047 -11.8153 -11.8153 -11.2769 -11.2769 -10.9568 -10.9568 -10.8092 -10.8092 -10.5562 -10.5562 -10.5308 -10.5308 -10.5077 -10.5077 -10.4893 -10.4893 -10.4081 -10.4081 -10.3812 -10.3812 -7.5024 -7.5024 -7.4093 -7.4093 -4.2317 -4.2317 -4.2162 -4.2162 -4.1613 -4.1613 -4.1353 -4.1353 -4.1343 -4.1343 -4.1147 -4.1147 -1.7071 -1.7071 -1.6697 -1.6697 -1.5699 -1.5699 -1.4225 -1.4225 -1.3826 -1.3826 -1.3438 -1.3438 -1.2405 -1.2405 -1.1763 -1.1763 -1.0792 -1.0792 -1.0472 -1.0472 -1.0004 -1.0004 -0.9707 -0.9707 -0.8190 -0.8190 -0.8097 -0.8097 -0.6686 -0.6686 -0.5886 -0.5886 -0.5047 -0.5047 -0.3422 -0.3422 -0.2774 -0.2774 -0.0455 -0.0455 -0.0234 -0.0234 0.0267 0.0267 0.1099 0.1099 0.1222 0.1222 0.1947 0.1947 0.2049 0.2049 0.2590 0.2590 0.4209 0.4209 0.4497 0.4497 0.5419 0.5419 0.8231 0.8231 0.9536 0.9536 1.0586 1.0586 1.3492 1.3492 1.4790 1.4790 1.6143 1.6143 1.9139 1.9139 1.9230 1.9230 2.0122 2.0122 2.0902 2.0902 2.1769 2.1769 2.1893 2.1893 2.2383 2.2383 2.2938 2.2938 2.3559 2.3559 2.4546 2.4546 4.4135 4.4135 4.4577 4.4577 4.4885 4.4885 4.5651 4.5651 4.9524 4.9524 4.9923 4.9923 5.4393 5.4393 5.4973 5.4973 6.6052 6.6052 6.7643 6.7643 6.7742 6.7742 6.8118 6.8118 6.8688 6.8688 6.9314 6.9314 7.2349 7.2349 7.4960 7.4960 7.6050 7.6050 7.8076 7.8076 8.9372 8.9372 10.1835 10.1835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9983 0.9983 0.9835 0.9835 0.1756 0.1756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2485 ( 25576 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0714 -35.0714 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0784 -16.0784 -16.0623 -16.0623 -13.6741 -13.6741 -13.6681 -13.6681 -13.6479 -13.6479 -13.6353 -13.6353 -13.6172 -13.6172 -13.6044 -13.6044 -11.8130 -11.8130 -11.2768 -11.2768 -10.9671 -10.9671 -10.7965 -10.7965 -10.5604 -10.5604 -10.5340 -10.5340 -10.5088 -10.5088 -10.4784 -10.4784 -10.4139 -10.4139 -10.3808 -10.3808 -7.4802 -7.4802 -7.4326 -7.4326 -4.2458 -4.2458 -4.2053 -4.2053 -4.1938 -4.1938 -4.1574 -4.1574 -4.1035 -4.1035 -4.0928 -4.0928 -1.7105 -1.7105 -1.6957 -1.6957 -1.5355 -1.5355 -1.4573 -1.4573 -1.3942 -1.3942 -1.3561 -1.3561 -1.2202 -1.2202 -1.1566 -1.1566 -1.1188 -1.1188 -1.0807 -1.0807 -1.0236 -1.0236 -0.9230 -0.9230 -0.8752 -0.8752 -0.7133 -0.7133 -0.6457 -0.6457 -0.5202 -0.5202 -0.4563 -0.4563 -0.3089 -0.3089 -0.2198 -0.2198 -0.1492 -0.1492 -0.0584 -0.0584 -0.0087 -0.0087 0.0525 0.0525 0.1048 0.1048 0.1285 0.1285 0.2556 0.2556 0.2961 0.2961 0.4426 0.4426 0.5058 0.5058 0.5552 0.5552 0.7958 0.7958 0.9662 0.9662 1.0596 1.0596 1.3373 1.3373 1.4919 1.4919 1.6543 1.6543 1.8573 1.8573 1.9324 1.9324 1.9858 1.9858 2.0601 2.0601 2.1384 2.1384 2.1864 2.1864 2.2521 2.2521 2.2982 2.2982 2.3782 2.3782 2.4426 2.4426 4.4100 4.4100 4.4408 4.4408 4.4722 4.4722 4.5892 4.5892 4.9364 4.9364 5.0076 5.0076 5.4626 5.4626 5.4934 5.4934 6.6286 6.6286 6.7334 6.7334 6.7717 6.7717 6.8073 6.8073 6.8449 6.8449 6.9329 6.9329 7.2493 7.2493 7.4843 7.4843 7.5502 7.5502 7.8506 7.8506 9.2916 9.2916 10.0443 10.0443 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9950 0.9950 0.0349 0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2566 0.0534 ( 25544 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0713 -35.0713 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0816 -16.0816 -16.0589 -16.0589 -13.6787 -13.6787 -13.6616 -13.6616 -13.6445 -13.6445 -13.6368 -13.6368 -13.6247 -13.6247 -13.6016 -13.6016 -11.8112 -11.8112 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4.4634 4.4974 4.4974 4.5478 4.5478 4.9700 4.9700 5.0033 5.0033 5.5020 5.5020 5.5320 5.5320 6.6087 6.6087 6.7122 6.7122 6.7230 6.7230 6.8299 6.8299 6.9047 6.9047 6.9320 6.9320 7.2580 7.2580 7.5089 7.5089 7.6083 7.6083 7.7981 7.7981 9.3471 9.3471 10.1036 10.1036 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.9687 0.9687 0.4327 0.4327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2566 0.3019 ( 25584 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0714 -35.0714 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0744 -16.0744 -16.0661 -16.0661 -13.6793 -13.6793 -13.6583 -13.6583 -13.6508 -13.6508 -13.6347 -13.6347 -13.6230 -13.6230 -13.6026 -13.6026 -11.8093 -11.8093 -11.2768 -11.2768 -10.9756 -10.9756 -10.7809 -10.7809 -10.5536 -10.5536 -10.5385 -10.5385 -10.5081 -10.5081 -10.4867 -10.4867 -10.4565 -10.4565 -10.3408 -10.3408 -7.4667 -7.4667 -7.4497 -7.4497 -4.2451 -4.2451 -4.2224 -4.2224 -4.1702 -4.1702 -4.1570 -4.1570 -4.1054 -4.1054 -4.0922 -4.0922 -1.7467 -1.7467 -1.7053 -1.7053 -1.5716 -1.5716 -1.4743 -1.4743 -1.4272 -1.4272 -1.3079 -1.3079 -1.2215 -1.2215 -1.1611 -1.1611 -1.1017 -1.1017 -1.0219 -1.0219 -0.9653 -0.9653 -0.9374 -0.9374 -0.8476 -0.8476 -0.7699 -0.7699 -0.6930 -0.6930 -0.5593 -0.5593 -0.4026 -0.4026 -0.3183 -0.3183 -0.1942 -0.1942 -0.1315 -0.1315 -0.0782 -0.0782 0.0217 0.0217 0.0812 0.0812 0.1161 0.1161 0.1678 0.1678 0.2511 0.2511 0.3498 0.3498 0.3896 0.3896 0.4896 0.4896 0.5447 0.5447 0.7809 0.7809 1.0442 1.0442 1.0816 1.0816 1.3356 1.3356 1.4676 1.4676 1.6057 1.6057 1.7416 1.7416 1.9293 1.9293 1.9552 1.9552 2.0455 2.0455 2.1556 2.1556 2.1776 2.1776 2.2537 2.2537 2.2936 2.2936 2.3861 2.3861 2.4435 2.4435 4.4069 4.4069 4.4379 4.4379 4.4906 4.4906 4.5761 4.5761 4.9544 4.9544 5.0188 5.0188 5.5010 5.5010 5.5307 5.5307 6.6276 6.6276 6.6706 6.6706 6.7238 6.7238 6.8403 6.8403 6.9012 6.9012 6.9460 6.9460 7.2421 7.2421 7.5386 7.5386 7.6072 7.6072 7.7075 7.7075 9.7890 9.7890 9.9798 9.9798 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9807 0.9807 0.0868 0.0868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2566-0.1951 ( 25547 PWs) bands (ev): -76.0216 -76.0216 -76.0213 -76.0213 -45.9436 -45.9436 -45.9417 -45.9417 -35.0713 -35.0713 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0800 -16.0800 -16.0604 -16.0604 -13.6852 -13.6852 -13.6644 -13.6644 -13.6446 -13.6446 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2.2565 2.3169 2.3169 2.3791 2.3791 2.4205 2.4205 4.3923 4.3923 4.4446 4.4446 4.4859 4.4859 4.5876 4.5876 4.9471 4.9471 5.0179 5.0179 5.4830 5.4830 5.5356 5.5356 6.6149 6.6149 6.6601 6.6601 6.7604 6.7604 6.8097 6.8097 6.9266 6.9266 6.9662 6.9662 7.2183 7.2183 7.5089 7.5089 7.5665 7.5665 7.7865 7.7865 9.5302 9.5302 10.1962 10.1962 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9863 0.9863 0.0391 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0254 0.0303 ( 25552 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0714 -35.0714 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0840 -16.0840 -16.0524 -16.0524 -13.6850 -13.6850 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2.0934 2.0934 2.2080 2.2080 2.2406 2.2406 2.2644 2.2644 2.3377 2.3377 2.4308 2.4308 4.4454 4.4454 4.4874 4.4874 4.5144 4.5144 4.5637 4.5637 4.9715 4.9715 5.0093 5.0093 5.4939 5.4939 5.5388 5.5388 6.6400 6.6400 6.7410 6.7410 6.7640 6.7640 6.8330 6.8330 6.8785 6.8785 6.9556 6.9556 7.1784 7.1784 7.5000 7.5000 7.6211 7.6211 7.7509 7.7509 9.3133 9.3133 10.2697 10.2698 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9847 0.9847 0.8987 0.8987 0.1908 0.1908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0254 0.2788 ( 25555 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0713 -35.0713 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0760 -16.0760 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1.8966 1.8966 1.9459 1.9459 2.0027 2.0027 2.0769 2.0769 2.2051 2.2051 2.2318 2.2318 2.2749 2.2749 2.3567 2.3567 2.4279 2.4279 4.4249 4.4249 4.4607 4.4607 4.5252 4.5252 4.5859 4.5859 4.9420 4.9420 5.0325 5.0325 5.4945 5.4945 5.5462 5.5462 6.6430 6.6430 6.7289 6.7289 6.7597 6.7597 6.8105 6.8105 6.8564 6.8564 6.9733 6.9733 7.2430 7.2430 7.4790 7.4790 7.5385 7.5385 7.7991 7.7991 9.7093 9.7093 10.1431 10.1431 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9978 0.9978 0.7996 0.7996 0.0442 0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0254-0.2182 ( 25585 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0714 -35.0714 -35.0678 -35.0678 -34.9801 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1.5097 1.5097 1.6347 1.6347 1.7309 1.7309 1.9096 1.9096 1.9418 1.9418 1.9915 1.9915 2.1052 2.1052 2.1884 2.1884 2.2355 2.2355 2.2888 2.2888 2.3522 2.3522 2.4183 2.4183 4.4276 4.4276 4.4486 4.4486 4.5180 4.5180 4.5911 4.5911 4.9416 4.9416 5.0323 5.0323 5.5021 5.5021 5.5467 5.5467 6.6661 6.6661 6.6907 6.6907 6.7636 6.7636 6.8029 6.8029 6.8913 6.8913 6.9485 6.9485 7.2139 7.2139 7.4916 7.4916 7.5697 7.5697 7.8031 7.8031 9.5355 9.5355 10.2656 10.2656 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9991 0.9991 0.8715 0.8715 0.0305 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2819 0.0837 ( 25556 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0713 -35.0713 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0793 -16.0793 -16.0571 -16.0571 -13.6794 -13.6794 -13.6600 -13.6600 -13.6522 -13.6522 -13.6377 -13.6377 -13.6262 -13.6262 -13.6042 -13.6042 -11.7870 -11.7870 -11.2928 -11.2928 -10.9552 -10.9552 -10.7924 -10.7924 -10.5755 -10.5755 -10.5516 -10.5516 -10.5087 -10.5087 -10.4774 -10.4774 -10.4545 -10.4545 -10.3446 -10.3446 -7.4764 -7.4764 -7.4107 -7.4107 -4.2369 -4.2369 -4.2226 -4.2226 -4.1758 -4.1758 -4.1506 -4.1506 -4.1083 -4.1083 -4.0955 -4.0955 -1.7104 -1.7104 -1.5950 -1.5950 -1.5412 -1.5412 -1.4449 -1.4449 -1.3999 -1.3999 -1.3425 -1.3425 -1.2426 -1.2426 -1.1891 -1.1891 -1.1181 -1.1181 -1.0847 -1.0847 -1.0224 -1.0224 -0.9223 -0.9223 -0.8327 -0.8327 -0.7481 -0.7481 -0.6422 -0.6422 -0.5437 -0.5437 -0.4740 -0.4740 -0.2700 -0.2700 -0.1983 -0.1983 -0.0991 -0.0991 -0.0390 -0.0390 -0.0125 -0.0125 0.0619 0.0619 0.1163 0.1163 0.1578 0.1578 0.2729 0.2729 0.3163 0.3163 0.3941 0.3941 0.4990 0.4990 0.5411 0.5411 0.7398 0.7398 0.9984 0.9984 1.0952 1.0952 1.2973 1.2973 1.4570 1.4570 1.5967 1.5967 1.7490 1.7490 1.8684 1.8684 1.9212 1.9212 1.9974 1.9974 2.1098 2.1098 2.1802 2.1802 2.2491 2.2491 2.2738 2.2738 2.3569 2.3569 2.4439 2.4439 4.4440 4.4440 4.4898 4.4898 4.5122 4.5122 4.5513 4.5513 4.9723 4.9723 5.0009 5.0009 5.5515 5.5515 5.5738 5.5738 6.6060 6.6060 6.7303 6.7303 6.7752 6.7752 6.8314 6.8314 6.8409 6.8409 6.9595 6.9595 7.2036 7.2036 7.5013 7.5013 7.5695 7.5695 7.8234 7.8234 9.7647 9.7647 10.1695 10.1695 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9818 0.9818 0.9124 0.9124 0.3704 0.3704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2819 0.3322 ( 25565 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0713 -35.0713 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0724 -16.0724 -16.0639 -16.0639 -13.6808 -13.6808 -13.6600 -13.6600 -13.6517 -13.6517 -13.6360 -13.6360 -13.6266 -13.6266 -13.6052 -13.6052 -11.7857 -11.7857 -11.2928 -11.2928 -10.9622 -10.9622 -10.7831 -10.7831 -10.5772 -10.5772 -10.5507 -10.5507 -10.5111 -10.5111 -10.4786 -10.4786 -10.4560 -10.4560 -10.3400 -10.3400 -7.4536 -7.4536 -7.4361 -7.4361 -4.2513 -4.2513 -4.2177 -4.2177 -4.1841 -4.1841 -4.1439 -4.1439 -4.1112 -4.1112 -4.0891 -4.0891 -1.7746 -1.7746 -1.5590 -1.5590 -1.5408 -1.5408 -1.4518 -1.4518 -1.3875 -1.3875 -1.3010 -1.3010 -1.2542 -1.2542 -1.1623 -1.1623 -1.1167 -1.1167 -1.0483 -1.0483 -1.0078 -1.0078 -0.9642 -0.9642 -0.8325 -0.8325 -0.7617 -0.7617 -0.6611 -0.6611 -0.5207 -0.5207 -0.4981 -0.4981 -0.2372 -0.2372 -0.1837 -0.1837 -0.0921 -0.0921 -0.0329 -0.0329 0.0039 0.0039 0.0674 0.0674 0.0971 0.0971 0.1871 0.1871 0.2199 0.2199 0.3026 0.3026 0.3786 0.3786 0.4972 0.4972 0.5712 0.5712 0.6997 0.6997 0.9910 0.9910 1.1047 1.1047 1.2882 1.2882 1.4893 1.4893 1.6143 1.6143 1.7276 1.7276 1.8048 1.8048 1.9392 1.9392 2.0000 2.0000 2.1121 2.1121 2.1911 2.1911 2.2464 2.2464 2.2750 2.2750 2.3736 2.3736 2.4371 2.4371 4.4221 4.4221 4.4633 4.4633 4.5240 4.5240 4.5754 4.5754 4.9378 4.9378 5.0272 5.0272 5.5524 5.5524 5.5691 5.5691 6.5974 6.5974 6.6952 6.6952 6.7153 6.7153 6.8582 6.8582 6.9131 6.9131 6.9231 6.9231 7.2746 7.2746 7.4921 7.4921 7.5959 7.5959 7.7325 7.7325 10.0848 10.0849 10.1059 10.1059 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9974 0.9974 0.8140 0.8140 0.0907 0.0907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2819-0.1648 ( 25570 PWs) bands (ev): 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0.2611 0.3065 0.3065 0.3341 0.3341 0.4455 0.4455 0.5574 0.5574 0.7662 0.7662 0.9916 0.9916 1.1169 1.1169 1.3001 1.3001 1.4897 1.4897 1.6064 1.6064 1.7287 1.7287 1.8105 1.8105 1.9381 1.9381 1.9973 1.9973 2.1023 2.1023 2.1831 2.1831 2.2630 2.2630 2.3179 2.3179 2.3654 2.3654 2.3988 2.3988 4.4221 4.4221 4.4646 4.4646 4.5112 4.5112 4.5752 4.5752 4.9478 4.9478 5.0103 5.0103 5.5476 5.5476 5.5679 5.5679 6.6040 6.6040 6.6723 6.6723 6.7214 6.7214 6.8701 6.8701 6.8791 6.8791 6.9780 6.9780 7.1980 7.1980 7.5170 7.5170 7.5547 7.5547 7.8218 7.8218 9.7874 9.7874 10.2497 10.2498 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 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0.2500-0.2312-0.0232 ( 25573 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0714 -35.0714 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0795 -16.0795 -16.0568 -16.0568 -13.6798 -13.6798 -13.6634 -13.6634 -13.6463 -13.6463 -13.6377 -13.6377 -13.6292 -13.6292 -13.6030 -13.6030 -11.7870 -11.7870 -11.2929 -11.2929 -10.9564 -10.9564 -10.7902 -10.7902 -10.5742 -10.5742 -10.5542 -10.5542 -10.5064 -10.5064 -10.4829 -10.4829 -10.4529 -10.4529 -10.3440 -10.3440 -7.4739 -7.4739 -7.4110 -7.4110 -4.2368 -4.2368 -4.2306 -4.2306 -4.1562 -4.1562 -4.1405 -4.1405 -4.1265 -4.1265 -4.0932 -4.0932 -1.7267 -1.7267 -1.5743 -1.5743 -1.5149 -1.5149 -1.4481 -1.4481 -1.4339 -1.4339 -1.3697 -1.3697 -1.2654 -1.2654 -1.1547 -1.1547 -1.1255 -1.1255 -1.0883 -1.0883 -1.0037 -1.0037 -0.8866 -0.8866 -0.8501 -0.8501 -0.7241 -0.7241 -0.6673 -0.6673 -0.5912 -0.5912 -0.5289 -0.5289 -0.3022 -0.3022 -0.1711 -0.1711 -0.1109 -0.1109 -0.0279 -0.0279 0.0385 0.0385 0.0852 0.0852 0.1073 0.1073 0.1485 0.1485 0.2805 0.2805 0.3334 0.3334 0.3962 0.3962 0.5019 0.5019 0.5302 0.5302 0.7467 0.7467 0.9905 0.9905 1.1040 1.1040 1.2950 1.2950 1.4744 1.4744 1.5961 1.5961 1.7204 1.7204 1.8587 1.8587 1.9478 1.9478 2.0216 2.0216 2.1220 2.1220 2.1873 2.1873 2.2520 2.2520 2.2854 2.2854 2.3744 2.3744 2.4461 2.4461 4.4349 4.4349 4.4770 4.4770 4.5190 4.5190 4.5546 4.5546 4.9569 4.9569 5.0150 5.0150 5.5129 5.5129 5.5485 5.5485 6.6193 6.6193 6.6876 6.6876 6.7511 6.7511 6.8541 6.8541 6.8853 6.8853 6.9299 6.9299 7.1862 7.1862 7.4935 7.4935 7.5876 7.5876 7.8360 7.8360 9.5752 9.5752 10.2963 10.2963 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 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0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2312 0.2253 ( 25585 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0713 -35.0713 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0778 -16.0778 -16.0585 -16.0585 -13.6849 -13.6849 -13.6656 -13.6656 -13.6484 -13.6484 -13.6405 -13.6405 -13.6129 -13.6129 -13.6077 -13.6077 -11.7858 -11.7858 -11.2929 -11.2929 -10.9612 -10.9612 -10.7834 -10.7834 -10.5749 -10.5749 -10.5538 -10.5538 -10.5166 -10.5166 -10.4746 -10.4746 -10.4529 -10.4529 -10.3427 -10.3427 -7.4770 -7.4770 -7.4104 -7.4104 -4.2388 -4.2388 -4.2296 -4.2296 -4.1623 -4.1623 -4.1456 -4.1456 -4.1251 -4.1251 -4.0892 -4.0892 -1.7628 -1.7628 -1.5465 -1.5465 -1.4968 -1.4968 -1.4812 -1.4812 -1.3659 -1.3659 -1.3078 -1.3078 -1.2710 -1.2710 -1.2135 -1.2135 -1.1476 -1.1476 -1.1063 -1.1063 -1.0161 -1.0161 -0.8895 -0.8895 -0.8623 -0.8623 -0.7534 -0.7534 -0.6502 -0.6502 -0.5479 -0.5479 -0.4774 -0.4774 -0.2718 -0.2718 -0.2010 -0.2010 -0.1155 -0.1155 -0.0598 -0.0598 0.0387 0.0387 0.0858 0.0858 0.1115 0.1115 0.1396 0.1396 0.2277 0.2277 0.3481 0.3481 0.4461 0.4461 0.5017 0.5017 0.5178 0.5178 0.7591 0.7591 0.9901 0.9901 1.1033 1.1033 1.3044 1.3044 1.4692 1.4692 1.6217 1.6217 1.7200 1.7200 1.8125 1.8125 1.9394 1.9394 2.0259 2.0259 2.0951 2.0951 2.2143 2.2143 2.2686 2.2686 2.2992 2.2992 2.3842 2.3842 2.4144 2.4144 4.4212 4.4212 4.4609 4.4609 4.5152 4.5152 4.5812 4.5812 4.9294 4.9294 5.0310 5.0310 5.4902 5.4902 5.5489 5.5489 6.6145 6.6145 6.6613 6.6613 6.7063 6.7063 6.8548 6.8548 6.9140 6.9140 6.9583 6.9583 7.2175 7.2175 7.4881 7.4881 7.5771 7.5771 7.7902 7.7902 9.8209 9.8209 10.1768 10.1768 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2312-0.2717 ( 25590 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0714 -35.0714 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0724 -16.0724 -16.0640 -16.0640 -13.6769 -13.6769 -13.6573 -13.6573 -13.6533 -13.6533 -13.6428 -13.6428 -13.6289 -13.6289 -13.6009 -13.6009 -11.7859 -11.7859 -11.2929 -11.2929 -10.9655 -10.9655 -10.7781 -10.7781 -10.5730 -10.5730 -10.5552 -10.5552 -10.5177 -10.5177 -10.4758 -10.4758 -10.4543 -10.4543 -10.3403 -10.3403 -7.4542 -7.4542 -7.4335 -7.4335 -4.2435 -4.2435 -4.2342 -4.2342 -4.1614 -4.1614 -4.1343 -4.1343 -4.1254 -4.1254 -4.0896 -4.0896 -1.7550 -1.7550 -1.5671 -1.5671 -1.5178 -1.5178 -1.4902 -1.4902 -1.4405 -1.4405 -1.3064 -1.3064 -1.2187 -1.2187 -1.2002 -1.2002 -1.0878 -1.0878 -1.0416 -1.0416 -1.0040 -1.0040 -0.9449 -0.9449 -0.8671 -0.8671 -0.7413 -0.7413 -0.6939 -0.6939 -0.5548 -0.5548 -0.4514 -0.4514 -0.3054 -0.3054 -0.2312 -0.2312 -0.1310 -0.1310 -0.0615 -0.0615 0.0722 0.0722 0.1121 0.1121 0.1425 0.1425 0.1654 0.1654 0.2420 0.2420 0.3132 0.3132 0.4162 0.4162 0.4605 0.4605 0.5717 0.5717 0.7503 0.7503 1.0015 1.0015 1.0940 1.0940 1.2917 1.2917 1.4957 1.4957 1.6207 1.6207 1.7259 1.7259 1.8346 1.8346 1.9405 1.9405 1.9891 1.9891 2.1123 2.1123 2.1822 2.1822 2.2618 2.2618 2.2940 2.2940 2.3838 2.3838 2.4203 2.4203 4.4299 4.4299 4.4475 4.4475 4.5207 4.5207 4.5719 4.5719 4.9462 4.9462 5.0277 5.0277 5.4933 5.4933 5.5637 5.5637 6.6309 6.6309 6.6573 6.6573 6.7462 6.7462 6.8344 6.8344 6.8629 6.8629 6.9874 6.9874 7.1745 7.1745 7.4826 7.4826 7.6479 7.6479 7.7497 7.7497 9.8688 9.8688 10.2012 10.2012 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 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0.0000 0.0000 0.0000 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 =-0.5000-0.0508-0.0605 ( 25578 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0714 -35.0714 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0816 -16.0816 -16.0506 -16.0506 -13.6850 -13.6850 -13.6655 -13.6655 -13.6626 -13.6626 -13.6346 -13.6346 -13.6130 -13.6130 -13.6099 -13.6099 -11.7613 -11.7613 -11.3124 -11.3124 -10.9231 -10.9231 -10.8042 -10.8042 -10.5865 -10.5865 -10.5857 -10.5857 -10.5071 -10.5071 -10.4808 -10.4808 -10.4077 -10.4077 -10.3871 -10.3871 -7.4789 -7.4789 -7.3737 -7.3737 -4.2333 -4.2333 -4.2041 -4.2041 -4.1842 -4.1842 -4.1585 -4.1585 -4.1076 -4.1076 -4.0971 -4.0971 -1.6865 -1.6865 -1.5677 -1.5677 -1.5108 -1.5108 -1.4098 -1.4098 -1.3942 -1.3942 -1.2980 -1.2980 -1.2476 -1.2476 -1.2107 -1.2107 -1.1711 -1.1711 -1.1413 -1.1413 -1.0844 -1.0844 -1.0064 -1.0064 -0.8320 -0.8320 -0.6528 -0.6528 -0.6200 -0.6200 -0.5145 -0.5145 -0.4026 -0.4026 -0.2712 -0.2712 -0.1455 -0.1455 -0.0860 -0.0860 -0.0285 -0.0285 0.0288 0.0288 0.0421 0.0421 0.1170 0.1170 0.1758 0.1758 0.2993 0.2993 0.3592 0.3592 0.4128 0.4128 0.5214 0.5214 0.5401 0.5401 0.7790 0.7790 0.8483 0.8483 0.9185 0.9185 1.2603 1.2603 1.4599 1.4599 1.5538 1.5538 1.6021 1.6021 1.9048 1.9048 1.9527 1.9527 2.0498 2.0498 2.0535 2.0535 2.1745 2.1745 2.2004 2.2004 2.2563 2.2563 2.3027 2.3027 2.4199 2.4199 4.4790 4.4790 4.5145 4.5145 4.5172 4.5172 4.5681 4.5681 4.9879 4.9879 5.0226 5.0226 5.5499 5.5499 5.5790 5.5790 6.6899 6.6899 6.7311 6.7311 6.7532 6.7532 6.8758 6.8758 6.8831 6.8831 6.9204 6.9204 7.1798 7.1798 7.4103 7.4103 7.6577 7.6577 7.7139 7.7139 9.9707 9.9707 10.2044 10.2044 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 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-1.0243 -0.9725 -0.9725 -0.8607 -0.8607 -0.7176 -0.7176 -0.6166 -0.6166 -0.5573 -0.5573 -0.4923 -0.4923 -0.2879 -0.2879 -0.1707 -0.1707 -0.1276 -0.1276 -0.0558 -0.0558 0.0070 0.0070 0.0533 0.0533 0.0959 0.0959 0.1179 0.1179 0.3091 0.3091 0.3573 0.3573 0.4318 0.4318 0.5273 0.5273 0.5668 0.5668 0.7701 0.7701 0.8167 0.8167 1.0980 1.0980 1.2475 1.2475 1.4750 1.4750 1.5737 1.5737 1.5960 1.5960 1.8928 1.8928 1.9275 1.9275 2.0418 2.0418 2.0561 2.0561 2.1785 2.1785 2.2319 2.2319 2.2721 2.2721 2.3602 2.3602 2.4311 2.4311 4.4582 4.4582 4.5090 4.5090 4.5243 4.5243 4.5541 4.5541 4.9724 4.9724 5.0039 5.0039 5.5683 5.5683 5.5837 5.5837 6.6276 6.6276 6.7027 6.7027 6.7959 6.7959 6.8282 6.8282 6.8730 6.8730 6.9268 6.9268 7.1711 7.1711 7.4057 7.4057 7.5609 7.5609 7.8794 7.8794 10.1228 10.1228 10.2300 10.2300 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9970 0.9970 0.6667 0.6667 0.0559 0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2058-0.2556 ( 25577 PWs) bands (ev): -76.0216 -76.0216 -76.0214 -76.0214 -45.9436 -45.9436 -45.9417 -45.9417 -35.0713 -35.0713 -35.0678 -35.0678 -34.9801 -34.9801 -34.9713 -34.9713 -16.0755 -16.0755 -16.0566 -16.0566 -13.6843 -13.6843 -13.6628 -13.6628 -13.6575 -13.6575 -13.6444 -13.6444 -13.6121 -13.6121 -13.6105 -13.6105 -11.7598 -11.7598 -11.3123 -11.3123 -10.9478 -10.9478 -10.7835 -10.7835 -10.5862 -10.5862 -10.5829 -10.5829 -10.5094 -10.5094 -10.4755 -10.4755 -10.4497 -10.4497 -10.3422 -10.3422 -7.4663 -7.4663 -7.3946 -7.3946 -4.2455 -4.2455 -4.2218 -4.2218 -4.1651 -4.1651 -4.1559 -4.1559 -4.1097 -4.1097 -4.0959 -4.0959 -1.7498 -1.7498 -1.5170 -1.5170 -1.4527 -1.4527 -1.4021 -1.4021 -1.3574 -1.3574 -1.2749 -1.2749 -1.2600 -1.2600 -1.2210 -1.2210 -1.1678 -1.1678 -1.0969 -1.0969 -1.0413 -1.0413 -0.9349 -0.9349 -0.8833 -0.8833 -0.7318 -0.7318 -0.6148 -0.6148 -0.5490 -0.5490 -0.5252 -0.5252 -0.2508 -0.2508 -0.1685 -0.1685 -0.1043 -0.1043 -0.0628 -0.0628 0.0182 0.0182 0.0642 0.0642 0.0886 0.0886 0.1481 0.1481 0.2311 0.2311 0.3501 0.3501 0.4193 0.4193 0.4955 0.4955 0.5692 0.5692 0.7865 0.7865 0.8564 0.8564 1.1043 1.1043 1.2678 1.2678 1.4958 1.4958 1.5735 1.5735 1.6155 1.6155 1.8467 1.8467 1.9387 1.9387 2.0328 2.0328 2.0663 2.0663 2.1686 2.1686 2.2390 2.2390 2.2949 2.2949 2.3612 2.3612 2.4059 2.4059 4.4459 4.4459 4.4712 4.4712 4.5144 4.5144 4.5875 4.5875 4.9342 4.9342 5.0266 5.0266 5.5434 5.5434 5.5914 5.5914 6.6017 6.6017 6.6707 6.6707 6.7761 6.7761 6.8316 6.8316 6.8608 6.8608 6.9323 6.9323 7.2177 7.2177 7.4318 7.4318 7.5824 7.5824 7.8600 7.8600 10.1843 10.1843 10.2474 10.2474 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9953 0.9953 0.8982 0.8982 0.0394 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.5441 ev ! total energy = -1008.75083203 Ry Harris-Foulkes estimate = -1008.75083203 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -433.74825472 Ry hartree contribution = 272.62297963 Ry xc contribution = -283.10692717 Ry ewald contribution = -564.51717053 Ry smearing contrib. (-TS) = -0.00145924 Ry convergence has been achieved in 16 iterations Writing output data file RePCl9.save init_run : 23.41s CPU 16.80s WALL ( 1 calls) electrons : 1152.58s CPU 855.88s WALL ( 1 calls) Called by init_run: wfcinit : 19.65s CPU 14.19s WALL ( 1 calls) potinit : 0.48s CPU 0.45s WALL ( 1 calls) Called by electrons: c_bands : 861.68s CPU 701.95s WALL ( 17 calls) sum_band : 267.35s CPU 140.17s WALL ( 17 calls) v_of_rho : 0.97s CPU 0.50s WALL ( 17 calls) v_h : 0.05s CPU 0.02s WALL ( 17 calls) v_xc : 0.92s CPU 0.48s WALL ( 17 calls) newd : 21.66s CPU 12.49s WALL ( 17 calls) mix_rho : 1.26s CPU 0.68s WALL ( 17 calls) Called by c_bands: init_us_2 : 7.60s CPU 3.99s WALL ( 665 calls) cegterg : 761.64s CPU 650.39s WALL ( 323 calls) Called by sum_band: sum_band:bec : 30.06s CPU 15.24s WALL ( 323 calls) addusdens : 13.77s CPU 9.14s WALL ( 17 calls) Called by *egterg: h_psi : 489.10s CPU 379.92s WALL ( 1609 calls) s_psi : 73.62s CPU 73.57s WALL ( 1609 calls) g_psi : 1.25s CPU 1.24s WALL ( 1267 calls) cdiaghg : 97.76s CPU 99.40s WALL ( 1571 calls) cegterg:over : 35.98s CPU 35.81s WALL ( 1267 calls) cegterg:upda : 32.66s CPU 32.82s WALL ( 1267 calls) cegterg:last : 12.24s CPU 12.29s WALL ( 323 calls) cdiaghg:chol : 6.22s CPU 6.50s WALL ( 1571 calls) cdiaghg:inve : 5.02s CPU 5.12s WALL ( 1571 calls) cdiaghg:para : 8.93s CPU 9.13s WALL ( 3142 calls) Called by h_psi: h_psi:vloc : 353.87s CPU 245.76s WALL ( 1609 calls) h_psi:vnl : 130.47s CPU 130.72s WALL ( 1609 calls) add_vuspsi : 66.78s CPU 66.91s WALL ( 1609 calls) General routines calbec : 137.78s CPU 101.59s WALL ( 1932 calls) fft : 2.81s CPU 1.43s WALL ( 521 calls) ffts : 0.31s CPU 0.15s WALL ( 136 calls) fftw : 464.78s CPU 297.02s WALL ( 761508 calls) interpolate : 0.78s CPU 0.41s WALL ( 136 calls) Parallel routines fft_scatter : 127.99s CPU 96.43s WALL ( 762165 calls) PWSCF : 19m51.82s CPU 14m54.39s WALL This run was terminated on: 19:39:45 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=