Program PWSCF v.5.4.0 starts on 24Apr2017 at 23:19:35 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 58 58 16 3874 3874 552 Max 59 59 17 3879 3879 560 Sum 4189 4189 1157 279103 279103 40005 bravais-lattice index = 14 lattice parameter (alat) = 12.6822 a.u. unit-cell volume = 1975.6408 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 12.682153 celldm(2)= 1.000000 celldm(3)= 1.217087 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.605551 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.605551 0.795806 0.000000 ) a(3) = ( 0.000000 0.000000 1.217087 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.760928 -0.000000 ) b(2) = ( 0.000000 1.256587 -0.000000 ) b(3) = ( 0.000000 0.000000 0.821634 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Li 3.00 6.94100 Li( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6085434 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 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 0.2738780), wk = 0.0266667 k( 3) = ( 0.0000000 0.2513174 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2513174 0.2738780), wk = 0.0533333 k( 5) = ( 0.0000000 0.5026348 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.5026348 0.2738780), wk = 0.0533333 k( 7) = ( 0.2000000 0.1521855 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.1521855 0.2738780), wk = 0.0533333 k( 9) = ( 0.2000000 0.4035029 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.4035029 0.2738780), wk = 0.0533333 k( 11) = ( 0.2000000 0.6548203 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.6548203 0.2738780), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3504493 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3504493 0.2738780), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0991319 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0991319 0.2738780), wk = 0.0533333 k( 17) = ( 0.4000000 0.3043710 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.3043710 0.2738780), wk = 0.0533333 k( 19) = ( 0.4000000 0.5556884 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.5556884 0.2738780), wk = 0.0533333 k( 21) = ( 0.4000000 0.8070058 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.8070058 0.2738780), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1982638 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1982638 0.2738780), wk = 0.0533333 k( 25) = ( 0.4000000 0.0530536 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.0530536 0.2738780), wk = 0.0533333 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 = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 279103 G-vectors FFT dimensions: ( 81, 81, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.19 Mb ( 996, 144) NL pseudopotentials 3.47 Mb ( 498, 456) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.03 Mb ( 3878) G-vector shells 0.01 Mb ( 1921) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.75 Mb ( 996, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.00 Mb ( 456, 2, 144) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 119.83698, renormalised to 120.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 14.7 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 53.9 secs total energy = -851.53949374 Ry Harris-Foulkes estimate = -859.30582844 Ry estimated scf accuracy < 9.50459216 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-03, avg # of iterations = 4.0 total cpu time spent up to now is 100.7 secs total energy = -848.51643963 Ry Harris-Foulkes estimate = -872.92692846 Ry estimated scf accuracy < 83.43306268 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-03, avg # of iterations = 3.1 total cpu time spent up to now is 140.7 secs total energy = -857.12061867 Ry Harris-Foulkes estimate = -858.05585964 Ry estimated scf accuracy < 2.77099612 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 2.7 total cpu time spent up to now is 171.5 secs total energy = -857.31459678 Ry Harris-Foulkes estimate = -857.40493840 Ry estimated scf accuracy < 0.22572998 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 5.8 total cpu time spent up to now is 223.1 secs total energy = -857.48193349 Ry Harris-Foulkes estimate = -857.53451434 Ry estimated scf accuracy < 0.13835284 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.2 total cpu time spent up to now is 253.5 secs total energy = -857.49036760 Ry Harris-Foulkes estimate = -857.49990877 Ry estimated scf accuracy < 0.03305401 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-05, avg # of iterations = 3.2 total cpu time spent up to now is 292.3 secs total energy = -857.50264810 Ry Harris-Foulkes estimate = -857.50556189 Ry estimated scf accuracy < 0.00953706 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-06, avg # of iterations = 2.8 total cpu time spent up to now is 323.0 secs total energy = -857.50279670 Ry Harris-Foulkes estimate = -857.50750844 Ry estimated scf accuracy < 0.03295780 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-06, avg # of iterations = 1.0 total cpu time spent up to now is 351.1 secs total energy = -857.50477556 Ry Harris-Foulkes estimate = -857.50497687 Ry estimated scf accuracy < 0.00053000 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 4.5 total cpu time spent up to now is 392.8 secs total energy = -857.50491984 Ry Harris-Foulkes estimate = -857.50493494 Ry estimated scf accuracy < 0.00010095 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-08, avg # of iterations = 2.1 total cpu time spent up to now is 422.2 secs total energy = -857.50492192 Ry Harris-Foulkes estimate = -857.50492811 Ry estimated scf accuracy < 0.00003122 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 3.8 total cpu time spent up to now is 454.8 secs total energy = -857.50492583 Ry Harris-Foulkes estimate = -857.50492823 Ry estimated scf accuracy < 0.00001273 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 4.0 total cpu time spent up to now is 492.2 secs total energy = -857.50492742 Ry Harris-Foulkes estimate = -857.50492992 Ry estimated scf accuracy < 0.00001064 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-09, avg # of iterations = 1.4 total cpu time spent up to now is 520.8 secs total energy = -857.50492852 Ry Harris-Foulkes estimate = -857.50492897 Ry estimated scf accuracy < 0.00000167 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 562.5 secs total energy = -857.50492908 Ry Harris-Foulkes estimate = -857.50492921 Ry estimated scf accuracy < 0.00000046 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-10, avg # of iterations = 2.3 total cpu time spent up to now is 593.0 secs total energy = -857.50492912 Ry Harris-Foulkes estimate = -857.50492917 Ry estimated scf accuracy < 0.00000014 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 3.0 total cpu time spent up to now is 632.6 secs total energy = -857.50492916 Ry Harris-Foulkes estimate = -857.50492918 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 662.1 secs total energy = -857.50492917 Ry Harris-Foulkes estimate = -857.50492917 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 701.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34871 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.4178 -13.4178 -13.2121 -13.2121 -13.0630 -13.0630 -12.9874 -12.9874 -11.2241 -11.2241 -11.1374 -11.1374 -10.8195 -10.8195 -10.7742 -10.7742 -10.7546 -10.7546 -10.7511 -10.7511 -10.6682 -10.6682 -10.6590 -10.6590 -2.3572 -2.3572 -2.2623 -2.2623 -1.9856 -1.9856 -1.7076 -1.7076 -1.2037 -1.2037 -1.1055 -1.1055 -0.7810 -0.7810 -0.7460 -0.7460 -0.6775 -0.6775 -0.4213 -0.4213 -0.3216 -0.3216 -0.2485 -0.2485 1.8707 1.8707 1.9406 1.9406 2.0091 2.0091 2.0884 2.0884 2.1190 2.1190 2.1826 2.1826 2.2298 2.2298 2.3325 2.3325 2.5646 2.5646 2.5712 2.5712 2.6419 2.6419 2.7374 2.7374 3.3224 3.3224 3.4474 3.4474 3.5929 3.5929 3.6572 3.6572 3.6779 3.6779 3.8578 3.8578 4.5736 4.5736 4.6545 4.6545 4.6710 4.6710 4.7932 4.7932 4.8381 4.8381 4.8802 4.8802 7.6074 7.6074 7.6897 7.6897 7.7704 7.7704 7.8244 7.8244 8.8514 8.8514 9.0191 9.0191 9.1206 9.1206 9.1786 9.1786 9.2058 9.2058 9.3073 9.3073 10.2987 10.2987 11.0349 11.0349 11.2453 11.2453 11.7640 11.7640 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 0.9999 0.9999 0.9664 0.9664 0.0710 0.0710 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2739 ( 34916 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.3741 -13.3741 -13.2753 -13.2753 -13.0332 -13.0332 -12.9994 -12.9994 -11.2143 -11.2143 -11.1717 -11.1717 -10.7915 -10.7915 -10.7690 -10.7690 -10.7535 -10.7535 -10.7505 -10.7505 -10.6691 -10.6691 -10.6649 -10.6649 -2.3471 -2.3471 -2.3017 -2.3017 -1.9102 -1.9102 -1.7754 -1.7754 -1.1942 -1.1942 -1.1314 -1.1314 -0.8843 -0.8843 -0.7919 -0.7919 -0.4792 -0.4792 -0.3902 -0.3902 -0.2877 -0.2877 -0.2459 -0.2459 1.8825 1.8825 1.9448 1.9448 1.9765 1.9765 2.0439 2.0440 2.0503 2.0503 2.1171 2.1171 2.2487 2.2487 2.2948 2.2948 2.5703 2.5703 2.5747 2.5747 2.6381 2.6381 2.6946 2.6946 3.4296 3.4296 3.4943 3.4943 3.6235 3.6235 3.6494 3.6494 3.6970 3.6970 3.8012 3.8012 4.6249 4.6249 4.6495 4.6495 4.6713 4.6713 4.7230 4.7230 4.8702 4.8702 4.8774 4.8774 7.6284 7.6284 7.6736 7.6736 7.7926 7.7926 7.8180 7.8180 8.8515 8.8515 8.9269 8.9269 9.1326 9.1326 9.1511 9.1511 9.2313 9.2313 9.2803 9.2803 10.7578 10.7578 11.4214 11.4215 11.4805 11.4805 11.4960 11.4960 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 0.9996 0.9996 0.9894 0.9894 0.0147 0.0147 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513-0.0000 ( 34893 PWs) bands (ev): -72.7036 -72.7036 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3472 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.3722 -13.3722 -13.1928 -13.1927 -13.0707 -13.0707 -13.0198 -13.0198 -11.2319 -11.2312 -11.1611 -11.1611 -10.8358 -10.8243 -10.7867 -10.7740 -10.7661 -10.7611 -10.7534 -10.7481 -10.6769 -10.6765 -10.6606 -10.6574 -2.2933 -2.2794 -2.2455 -2.2394 -2.0229 -2.0141 -1.7652 -1.7603 -1.1830 -1.1243 -1.0445 -1.0111 -0.8106 -0.7711 -0.7294 -0.7183 -0.6366 -0.5437 -0.3649 -0.3320 -0.3092 -0.2899 -0.1896 -0.1657 1.8371 1.8574 1.8677 1.8823 1.9381 1.9559 2.0979 2.1042 2.1435 2.1644 2.1889 2.2029 2.2281 2.2519 2.3286 2.3476 2.5083 2.5320 2.5363 2.5799 2.6815 2.6935 2.7582 2.7723 3.3362 3.3508 3.3664 3.4187 3.4630 3.4748 3.5419 3.5633 3.7055 3.7258 3.7655 3.7834 4.4642 4.4789 4.5717 4.5775 4.6825 4.7024 4.7547 4.7570 4.7811 4.7866 4.8362 4.8524 7.6053 7.6077 7.6889 7.7075 7.7728 7.7737 7.8046 7.8172 8.8782 8.8868 9.0190 9.0214 9.0414 9.0594 9.1263 9.1313 9.1714 9.1829 9.2034 9.2130 10.7074 10.7121 11.0186 11.0252 11.5290 11.5331 11.7393 11.7492 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 0.9999 0.9999 0.9683 0.8860 0.0602 0.0564 0.0061 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2513 0.2739 ( 34893 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.3333 -13.3333 -13.2468 -13.2467 -13.0491 -13.0490 -13.0267 -13.0267 -11.2279 -11.2273 -11.1928 -11.1926 -10.8107 -10.7974 -10.7894 -10.7760 -10.7627 -10.7587 -10.7496 -10.7445 -10.6747 -10.6702 -10.6660 -10.6612 -2.3011 -2.2908 -2.2568 -2.2497 -1.9569 -1.9506 -1.8149 -1.8112 -1.1401 -1.1038 -1.0485 -1.0370 -0.8415 -0.8383 -0.7472 -0.7356 -0.5219 -0.4931 -0.3462 -0.3371 -0.3150 -0.2983 -0.1767 -0.1655 1.8193 1.8297 1.8418 1.8478 1.9610 1.9703 1.9923 2.0054 2.1502 2.1541 2.1854 2.1901 2.2609 2.2744 2.2979 2.3068 2.5068 2.5171 2.5473 2.5665 2.6861 2.7050 2.7280 2.7343 3.3844 3.3999 3.4397 3.4543 3.5088 3.5440 3.5660 3.5818 3.6978 3.7170 3.7399 3.7542 4.5533 4.5617 4.5945 4.6003 4.6276 4.6336 4.7200 4.7269 4.7989 4.8076 4.8148 4.8240 7.6466 7.6481 7.7003 7.7091 7.7718 7.7753 7.7845 7.7881 8.8703 8.8748 8.9254 8.9278 9.0745 9.0844 9.1222 9.1261 9.1756 9.1874 9.1942 9.2042 10.9788 10.9810 11.1906 11.1967 11.5860 11.5926 11.7152 11.7219 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 0.9985 0.9984 0.9294 0.8731 0.0643 0.0505 0.0264 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5026-0.0000 ( 34882 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3472 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.2595 -13.2595 -13.1604 -13.1603 -13.1008 -13.1008 -13.0934 -13.0933 -11.2421 -11.2414 -11.2106 -11.2104 -10.8307 -10.8172 -10.7976 -10.7904 -10.7771 -10.7704 -10.7698 -10.7564 -10.6883 -10.6875 -10.6647 -10.6631 -2.2099 -2.2006 -2.1608 -2.1539 -2.0461 -2.0192 -1.8967 -1.8808 -1.0921 -1.0715 -1.0138 -0.9834 -0.6969 -0.6940 -0.6256 -0.6000 -0.4907 -0.4695 -0.3247 -0.2931 -0.2142 -0.1758 -0.1306 -0.0950 1.7140 1.7157 1.8209 1.8242 2.0302 2.0383 2.0659 2.0801 2.1469 2.1736 2.1859 2.2086 2.2435 2.2574 2.3299 2.3495 2.4408 2.4774 2.4834 2.4960 2.7156 2.7232 2.7838 2.7968 3.2768 3.2890 3.3353 3.3498 3.4581 3.4739 3.4821 3.4895 3.6322 3.6407 3.6963 3.7100 4.3009 4.3041 4.4194 4.4214 4.6232 4.6254 4.6530 4.6580 4.7754 4.7778 4.8027 4.8097 7.5605 7.5632 7.6564 7.6603 7.8019 7.8039 7.8433 7.8467 8.8758 8.8912 8.9302 8.9340 8.9778 8.9866 9.0264 9.0310 9.1262 9.1310 9.2222 9.2245 11.2438 11.2489 11.3446 11.3558 11.5688 11.5819 11.7944 11.8006 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 0.9970 0.9960 0.0075 0.0065 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5026 0.2739 ( 34873 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4573 -37.4572 -13.2346 -13.2346 -13.1844 -13.1844 -13.1001 -13.1001 -13.0929 -13.0929 -11.2509 -11.2504 -11.2349 -11.2347 -10.8144 -10.8051 -10.7986 -10.7946 -10.7669 -10.7617 -10.7586 -10.7531 -10.6825 -10.6772 -10.6702 -10.6650 -2.1893 -2.1868 -2.1536 -2.1482 -2.0122 -1.9971 -1.9237 -1.9208 -1.0315 -1.0132 -0.9615 -0.9439 -0.7521 -0.7355 -0.6883 -0.6501 -0.4616 -0.4267 -0.3275 -0.3125 -0.2569 -0.2256 -0.1537 -0.1461 1.7144 1.7209 1.7655 1.7715 2.0037 2.0112 2.0437 2.0548 2.1795 2.1873 2.2173 2.2324 2.2692 2.2931 2.3160 2.3259 2.4234 2.4447 2.4609 2.4740 2.7175 2.7297 2.7625 2.7648 3.3145 3.3243 3.3654 3.3762 3.4507 3.4529 3.5343 3.5532 3.6586 3.6819 3.7237 3.7320 4.4168 4.4191 4.4720 4.4769 4.5732 4.5776 4.5966 4.6036 4.7590 4.7641 4.7724 4.7798 7.6225 7.6295 7.6807 7.6901 7.7816 7.7865 7.7971 7.8055 8.8433 8.8518 8.8618 8.8706 8.9976 9.0029 9.0337 9.0378 9.1442 9.1482 9.1958 9.1993 11.1851 11.1903 11.2835 11.2888 11.6052 11.6144 11.6866 11.6913 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 0.9998 0.9996 0.9823 0.9655 0.0324 0.0228 0.0106 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1522-0.0000 ( 34893 PWs) bands (ev): -72.7036 -72.7036 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3472 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.3722 -13.3722 -13.1928 -13.1927 -13.0707 -13.0707 -13.0198 -13.0198 -11.2319 -11.2312 -11.1611 -11.1611 -10.8358 -10.8243 -10.7867 -10.7740 -10.7661 -10.7611 -10.7534 -10.7481 -10.6770 -10.6765 -10.6606 -10.6574 -2.2933 -2.2794 -2.2455 -2.2394 -2.0229 -2.0141 -1.7652 -1.7603 -1.1830 -1.1243 -1.0445 -1.0111 -0.8106 -0.7711 -0.7294 -0.7183 -0.6366 -0.5437 -0.3649 -0.3320 -0.3092 -0.2899 -0.1896 -0.1657 1.8371 1.8574 1.8677 1.8823 1.9381 1.9559 2.0979 2.1042 2.1435 2.1644 2.1889 2.2029 2.2281 2.2519 2.3286 2.3476 2.5083 2.5320 2.5363 2.5799 2.6815 2.6935 2.7582 2.7723 3.3362 3.3508 3.3663 3.4187 3.4630 3.4748 3.5419 3.5633 3.7055 3.7258 3.7655 3.7834 4.4642 4.4789 4.5717 4.5775 4.6825 4.7024 4.7547 4.7570 4.7811 4.7866 4.8362 4.8524 7.6053 7.6077 7.6889 7.7075 7.7728 7.7737 7.8046 7.8172 8.8782 8.8868 9.0190 9.0214 9.0414 9.0594 9.1263 9.1313 9.1714 9.1829 9.2034 9.2130 10.7074 10.7121 11.0186 11.0252 11.5290 11.5331 11.7393 11.7493 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 0.9999 0.9999 0.9683 0.8860 0.0602 0.0564 0.0061 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1522 0.2739 ( 34893 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.3333 -13.3333 -13.2468 -13.2467 -13.0491 -13.0490 -13.0267 -13.0267 -11.2279 -11.2273 -11.1928 -11.1926 -10.8107 -10.7974 -10.7894 -10.7760 -10.7627 -10.7587 -10.7496 -10.7445 -10.6747 -10.6702 -10.6660 -10.6612 -2.3011 -2.2908 -2.2568 -2.2497 -1.9569 -1.9506 -1.8149 -1.8112 -1.1401 -1.1038 -1.0485 -1.0370 -0.8415 -0.8383 -0.7472 -0.7357 -0.5219 -0.4931 -0.3462 -0.3371 -0.3150 -0.2983 -0.1767 -0.1655 1.8193 1.8297 1.8418 1.8478 1.9610 1.9703 1.9923 2.0054 2.1502 2.1541 2.1854 2.1901 2.2609 2.2744 2.2979 2.3068 2.5068 2.5171 2.5473 2.5665 2.6861 2.7050 2.7280 2.7343 3.3844 3.3999 3.4397 3.4543 3.5088 3.5440 3.5660 3.5818 3.6978 3.7170 3.7399 3.7542 4.5533 4.5617 4.5945 4.6003 4.6276 4.6336 4.7200 4.7269 4.7989 4.8076 4.8148 4.8240 7.6466 7.6481 7.7003 7.7091 7.7718 7.7753 7.7845 7.7881 8.8703 8.8748 8.9254 8.9278 9.0745 9.0844 9.1222 9.1261 9.1756 9.1874 9.1942 9.2042 10.9788 10.9810 11.1906 11.1967 11.5860 11.5926 11.7151 11.7220 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 0.9985 0.9984 0.9294 0.8731 0.0643 0.0505 0.0264 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4035-0.0000 ( 34872 PWs) bands (ev): -72.7035 -72.7035 -72.7035 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9.0108 9.0126 9.1715 9.1748 9.1770 9.1773 11.1630 11.1748 11.2109 11.2126 11.8460 11.8621 11.9680 11.9688 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 0.9993 0.9985 0.0031 0.0029 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4035 0.2739 ( 34887 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3472 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4573 -37.4572 -13.2503 -13.2503 -13.1938 -13.1937 -13.0893 -13.0893 -13.0805 -13.0805 -11.2493 -11.2488 -11.2213 -11.2213 -10.8180 -10.8078 -10.7974 -10.7918 -10.7702 -10.7628 -10.7582 -10.7537 -10.6850 -10.6821 -10.6716 -10.6711 -2.2161 -2.2157 -2.1541 -2.1492 -2.0110 -1.9973 -1.8966 -1.8941 -1.0479 -1.0357 -0.9532 -0.9456 -0.7503 -0.7489 -0.6758 -0.6462 -0.4500 -0.4328 -0.3333 -0.3174 -0.2559 -0.2493 -0.1702 -0.1413 1.7169 1.7175 1.7601 1.7607 2.0166 2.0313 2.0320 2.0455 2.1980 2.2010 2.2091 2.2117 2.2931 2.3034 2.3251 2.3387 2.4281 2.4615 2.4680 2.4976 2.7333 2.7481 2.7662 2.7706 3.2620 3.2628 3.3552 3.3618 3.4802 3.4911 3.5177 3.5196 3.6870 3.6998 3.7185 3.7240 4.4025 4.4043 4.4797 4.4890 4.5857 4.5858 4.5956 4.5989 4.7667 4.7720 4.7751 4.7781 7.6392 7.6450 7.6788 7.6819 7.7886 7.7892 7.7955 7.7983 8.8383 8.8436 8.8577 8.8601 9.0066 9.0115 9.0374 9.0379 9.1738 9.1738 9.1776 9.1781 11.1403 11.1426 11.1631 11.1724 11.6276 11.6334 11.8230 11.8247 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 0.9992 0.9987 0.9846 0.9807 0.0196 0.0188 0.0120 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6548-0.0000 ( 34899 PWs) bands (ev): -72.7036 -72.7036 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3472 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4573 -37.4572 -13.2201 -13.2201 -13.1544 -13.1544 -13.1289 -13.1289 -13.1078 -13.1078 -11.2501 -11.2497 -11.2256 -11.2250 -10.8171 -10.8046 -10.8031 -10.7968 -10.7850 -10.7777 -10.7658 -10.7512 -10.6928 -10.6921 -10.6475 -10.6463 -2.2010 -2.1880 -2.1265 -2.1093 -2.0333 -2.0013 -1.9520 -1.9441 -1.1154 -1.0969 -0.9674 -0.9355 -0.6528 -0.6292 -0.6222 -0.5801 -0.5451 -0.5053 -0.3448 -0.3128 -0.2809 -0.2145 -0.0582 -0.0478 1.7238 1.7343 1.8308 1.8451 2.0428 2.0478 2.0677 2.0686 2.1070 2.1178 2.1952 2.2251 2.2966 2.3100 2.3387 2.3603 2.4066 2.4150 2.4605 2.4986 2.7255 2.7363 2.7792 2.7924 3.1636 3.1743 3.3302 3.3438 3.4865 3.5008 3.5142 3.5321 3.6329 3.6468 3.6998 3.7159 4.2936 4.2968 4.4374 4.4525 4.6007 4.6034 4.6478 4.6555 4.7713 4.7735 4.7899 4.7969 7.5683 7.5730 7.6253 7.6286 7.8146 7.8157 7.8384 7.8407 8.9033 8.9062 8.9105 8.9223 8.9502 8.9606 9.0145 9.0152 9.1355 9.1431 9.1942 9.2018 11.2166 11.2218 11.3824 11.3953 11.5506 11.5567 11.7500 11.7589 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 0.9997 0.9996 0.0029 0.0027 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6548 0.2739 ( 34868 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4573 -37.4572 -13.1998 -13.1997 -13.1627 -13.1627 -13.1296 -13.1296 -13.1166 -13.1165 -11.2616 -11.2613 -11.2495 -11.2491 -10.8064 -10.8010 -10.7995 -10.7940 -10.7646 -10.7624 -10.7594 -10.7516 -10.6805 -10.6788 -10.6572 -10.6553 -2.1554 -2.1478 -2.1030 -2.0966 -2.0272 -2.0185 -1.9866 -1.9781 -1.0371 -1.0211 -0.9330 -0.9154 -0.7374 -0.7121 -0.6724 -0.6435 -0.5273 -0.4629 -0.3911 -0.3611 -0.2215 -0.1901 -0.1039 -0.0949 1.7330 1.7422 1.7884 1.8000 1.9945 1.9996 2.0309 2.0487 2.1737 2.1816 2.2110 2.2216 2.2570 2.2791 2.3207 2.3359 2.4073 2.4258 2.4345 2.4697 2.7316 2.7466 2.7623 2.7759 3.2646 3.2750 3.3635 3.3775 3.4607 3.4746 3.5471 3.5613 3.6590 3.6653 3.7198 3.7321 4.4010 4.4033 4.4969 4.5080 4.5551 4.5586 4.5954 4.6030 4.7494 4.7533 4.7671 4.7786 7.6232 7.6316 7.6566 7.6657 7.7868 7.7909 7.7980 7.8036 8.8446 8.8496 8.8612 8.8670 8.9827 8.9855 9.0245 9.0268 9.1492 9.1533 9.1841 9.1886 11.2038 11.2058 11.2587 11.2661 11.5605 11.5636 11.6882 11.6939 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 0.9997 0.9995 0.9970 0.9941 0.0223 0.0167 0.0100 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3504 0.0000 ( 34848 PWs) bands (ev): -72.7035 -72.7035 -72.7034 -72.7034 -42.4822 -42.4822 -42.4822 -42.4822 -41.3472 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.3306 -13.3305 -13.1670 -13.1670 -13.1063 -13.1063 -13.0457 -13.0456 -11.2392 -11.2387 -11.2080 -11.2078 -10.8295 -10.8182 -10.7889 -10.7780 -10.7682 -10.7590 -10.7572 -10.7467 -10.6758 -10.6751 -10.6244 -10.6215 -2.2563 -2.2266 -2.2009 -2.1795 -2.0745 -2.0637 -1.8230 -1.8128 -1.1602 -1.0929 -0.9747 -0.9571 -0.8042 -0.7708 -0.7396 -0.7310 -0.5659 -0.5031 -0.4222 -0.3604 -0.3239 -0.3070 -0.1173 -0.1052 1.8250 1.8424 1.9044 1.9163 1.9816 1.9955 2.0773 2.0813 2.1230 2.1273 2.1751 2.2211 2.2453 2.2505 2.3220 2.3630 2.4624 2.4936 2.5096 2.5472 2.6567 2.6652 2.7685 2.7883 3.2385 3.2511 3.3357 3.3873 3.4632 3.5053 3.5191 3.5291 3.7019 3.7325 3.7503 3.7658 4.4654 4.4779 4.5832 4.5848 4.6569 4.6757 4.7610 4.7661 4.7994 4.8055 4.8366 4.8522 7.5972 7.6035 7.6986 7.7121 7.7588 7.7625 7.8059 7.8140 8.8587 8.8651 8.9770 8.9793 9.0264 9.0420 9.1288 9.1345 9.1599 9.1696 9.2078 9.2187 10.9885 10.9951 11.2209 11.2224 11.4196 11.4251 11.6157 11.6199 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 0.9999 0.9371 0.8470 0.1520 0.1202 0.0056 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3504 0.2739 ( 34864 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.2963 -13.2963 -13.2197 -13.2196 -13.0790 -13.0790 -13.0538 -13.0538 -11.2472 -11.2468 -11.2316 -11.2312 -10.8065 -10.7943 -10.7892 -10.7778 -10.7606 -10.7577 -10.7487 -10.7450 -10.6639 -10.6617 -10.6375 -10.6345 -2.2528 -2.2367 -2.2205 -2.2059 -1.9934 -1.9844 -1.8720 -1.8629 -1.1220 -1.0850 -0.9764 -0.9623 -0.8588 -0.8521 -0.7356 -0.7142 -0.5273 -0.5020 -0.3908 -0.3557 -0.2894 -0.2766 -0.1287 -0.1221 1.8248 1.8358 1.8533 1.8660 1.9607 1.9702 2.0064 2.0146 2.1507 2.1563 2.1819 2.1965 2.2446 2.2633 2.2923 2.3104 2.4688 2.4901 2.5085 2.5316 2.6827 2.6981 2.7354 2.7398 3.3087 3.3283 3.3487 3.3644 3.5110 3.5379 3.5938 3.6191 3.6736 3.6871 3.7551 3.7844 4.5401 4.5476 4.6081 4.6124 4.6344 4.6485 4.7336 4.7405 4.7753 4.7877 4.8127 4.8212 7.6479 7.6520 7.7218 7.7313 7.7453 7.7489 7.7678 7.7748 8.8452 8.8492 8.9248 8.9276 9.0592 9.0665 9.0967 9.0986 9.1724 9.1834 9.1935 9.2036 11.1694 11.1750 11.3022 11.3076 11.4729 11.4768 11.5682 11.5738 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 0.9984 0.9978 0.7310 0.5741 0.3259 0.2706 0.0843 0.0522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0991-0.0000 ( 34845 PWs) bands (ev): -72.7035 -72.7035 -72.7034 -72.7034 -42.4822 -42.4822 -42.4822 -42.4822 -41.3472 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.3928 -13.3928 -13.1968 -13.1968 -13.0844 -13.0844 -13.0023 -13.0023 -11.2306 -11.2305 -11.1704 -11.1704 -10.8195 -10.8186 -10.7791 -10.7750 -10.7561 -10.7555 -10.7509 -10.7505 -10.6674 -10.6671 -10.6305 -10.6265 -2.3425 -2.3225 -2.2385 -2.2208 -2.0345 -2.0113 -1.7548 -1.7422 -1.1890 -1.1351 -1.0739 -1.0391 -0.8254 -0.8153 -0.7635 -0.7253 -0.6845 -0.6247 -0.4422 -0.4050 -0.3138 -0.2874 -0.2117 -0.2029 1.8852 1.8968 1.9434 1.9445 2.0212 2.0229 2.0790 2.0800 2.0980 2.1101 2.1716 2.2169 2.2239 2.2596 2.2891 2.3258 2.4983 2.5067 2.5911 2.5915 2.6074 2.6088 2.7472 2.7540 3.2734 3.2754 3.3786 3.4471 3.5612 3.5626 3.6028 3.6291 3.6773 3.7275 3.8182 3.8262 4.5450 4.5667 4.6566 4.6589 4.6884 4.6901 4.7992 4.7997 4.8503 4.8544 4.8931 4.8992 7.6007 7.6020 7.7233 7.7235 7.7547 7.7570 7.8198 7.8202 8.8246 8.8268 8.9792 8.9794 9.0715 9.0797 9.1972 9.2053 9.2122 9.2130 9.3022 9.3023 10.7139 10.7146 10.8849 10.8855 11.5607 11.5617 11.5983 11.5994 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 0.9999 0.9999 0.7087 0.7048 0.1949 0.1694 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0991 0.2739 ( 34895 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.3518 -13.3518 -13.2587 -13.2587 -13.0515 -13.0515 -13.0153 -13.0153 -11.2288 -11.2287 -11.1990 -11.1989 -10.7929 -10.7908 -10.7728 -10.7691 -10.7545 -10.7538 -10.7510 -10.7504 -10.6611 -10.6597 -10.6421 -10.6387 -2.3266 -2.3190 -2.2818 -2.2717 -1.9418 -1.9338 -1.8115 -1.8037 -1.1745 -1.1489 -1.1065 -1.0975 -0.8854 -0.8659 -0.7784 -0.7578 -0.5068 -0.4830 -0.4046 -0.3972 -0.2829 -0.2805 -0.2090 -0.2060 1.8763 1.8875 1.9329 1.9338 1.9717 1.9743 2.0379 2.0389 2.0828 2.0847 2.1341 2.1436 2.2312 2.2365 2.2792 2.2812 2.5286 2.5300 2.5739 2.5749 2.6408 2.6472 2.6918 2.7050 3.3807 3.4011 3.4057 3.4385 3.5729 3.5908 3.6275 3.6670 3.7061 3.7143 3.7797 3.7880 4.6114 4.6236 4.6428 4.6457 4.6851 4.6940 4.7282 4.7295 4.8731 4.8733 4.8896 4.8922 7.6324 7.6337 7.6990 7.6991 7.7769 7.7782 7.8093 7.8098 8.8339 8.8340 8.9281 8.9300 9.0892 9.0921 9.1486 9.1516 9.2355 9.2358 9.2789 9.2792 11.0456 11.0463 11.2060 11.2071 11.5032 11.5038 11.7669 11.7717 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 0.9995 0.9994 0.9353 0.9352 0.0451 0.0412 0.0044 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3044-0.0000 ( 34882 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3472 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.2595 -13.2595 -13.1604 -13.1603 -13.1008 -13.1008 -13.0934 -13.0933 -11.2421 -11.2414 -11.2106 -11.2104 -10.8307 -10.8172 -10.7976 -10.7905 -10.7771 -10.7704 -10.7698 -10.7564 -10.6883 -10.6875 -10.6647 -10.6631 -2.2099 -2.2006 -2.1608 -2.1539 -2.0461 -2.0192 -1.8967 -1.8808 -1.0921 -1.0715 -1.0138 -0.9834 -0.6969 -0.6940 -0.6256 -0.6000 -0.4907 -0.4695 -0.3247 -0.2931 -0.2142 -0.1758 -0.1306 -0.0950 1.7140 1.7157 1.8209 1.8242 2.0302 2.0383 2.0659 2.0801 2.1469 2.1736 2.1859 2.2086 2.2435 2.2574 2.3299 2.3495 2.4408 2.4774 2.4834 2.4960 2.7156 2.7232 2.7838 2.7968 3.2768 3.2890 3.3353 3.3498 3.4581 3.4739 3.4821 3.4895 3.6322 3.6407 3.6963 3.7100 4.3009 4.3041 4.4194 4.4214 4.6232 4.6254 4.6530 4.6580 4.7754 4.7778 4.8028 4.8097 7.5605 7.5631 7.6564 7.6603 7.8019 7.8039 7.8433 7.8467 8.8758 8.8912 8.9301 8.9340 8.9778 8.9866 9.0264 9.0310 9.1262 9.1310 9.2222 9.2245 11.2438 11.2489 11.3446 11.3558 11.5688 11.5818 11.7944 11.8006 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 0.9970 0.9960 0.0075 0.0065 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3044 0.2739 ( 34873 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4573 -37.4572 -13.2346 -13.2346 -13.1844 -13.1844 -13.1001 -13.1001 -13.0929 -13.0929 -11.2509 -11.2504 -11.2349 -11.2347 -10.8144 -10.8051 -10.7986 -10.7946 -10.7669 -10.7616 -10.7586 -10.7531 -10.6825 -10.6772 -10.6702 -10.6650 -2.1893 -2.1868 -2.1536 -2.1482 -2.0122 -1.9971 -1.9237 -1.9208 -1.0315 -1.0132 -0.9615 -0.9439 -0.7521 -0.7355 -0.6883 -0.6501 -0.4616 -0.4267 -0.3275 -0.3125 -0.2569 -0.2256 -0.1537 -0.1461 1.7144 1.7209 1.7655 1.7715 2.0037 2.0113 2.0437 2.0548 2.1795 2.1873 2.2173 2.2324 2.2692 2.2931 2.3160 2.3259 2.4234 2.4447 2.4609 2.4739 2.7175 2.7297 2.7625 2.7648 3.3145 3.3243 3.3654 3.3762 3.4507 3.4529 3.5343 3.5532 3.6586 3.6819 3.7237 3.7320 4.4168 4.4191 4.4719 4.4769 4.5732 4.5776 4.5966 4.6036 4.7590 4.7641 4.7724 4.7798 7.6225 7.6295 7.6807 7.6901 7.7816 7.7865 7.7971 7.8055 8.8433 8.8518 8.8618 8.8706 8.9976 9.0029 9.0337 9.0378 9.1442 9.1482 9.1958 9.1993 11.1851 11.1903 11.2835 11.2888 11.6052 11.6144 11.6866 11.6913 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 0.9998 0.9996 0.9823 0.9655 0.0324 0.0228 0.0106 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5557-0.0000 ( 34899 PWs) bands (ev): -72.7036 -72.7036 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3472 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4573 -37.4572 -13.2201 -13.2201 -13.1544 -13.1544 -13.1289 -13.1289 -13.1078 -13.1078 -11.2501 -11.2497 -11.2256 -11.2250 -10.8171 -10.8046 -10.8031 -10.7968 -10.7850 -10.7777 -10.7658 -10.7512 -10.6928 -10.6921 -10.6475 -10.6463 -2.2010 -2.1880 -2.1265 -2.1093 -2.0333 -2.0013 -1.9520 -1.9441 -1.1154 -1.0969 -0.9674 -0.9355 -0.6528 -0.6292 -0.6222 -0.5801 -0.5451 -0.5053 -0.3448 -0.3128 -0.2809 -0.2145 -0.0582 -0.0478 1.7238 1.7343 1.8308 1.8451 2.0428 2.0478 2.0678 2.0686 2.1070 2.1178 2.1952 2.2251 2.2966 2.3100 2.3387 2.3603 2.4066 2.4150 2.4605 2.4986 2.7255 2.7363 2.7792 2.7924 3.1636 3.1743 3.3302 3.3438 3.4865 3.5008 3.5142 3.5321 3.6329 3.6468 3.6998 3.7159 4.2936 4.2968 4.4374 4.4525 4.6007 4.6034 4.6478 4.6555 4.7713 4.7735 4.7899 4.7969 7.5683 7.5730 7.6253 7.6286 7.8146 7.8157 7.8384 7.8407 8.9033 8.9062 8.9105 8.9223 8.9502 8.9606 9.0145 9.0152 9.1355 9.1431 9.1942 9.2018 11.2166 11.2218 11.3824 11.3953 11.5506 11.5567 11.7500 11.7592 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 0.9997 0.9996 0.0029 0.0027 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5557 0.2739 ( 34868 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4573 -37.4572 -13.1998 -13.1997 -13.1627 -13.1627 -13.1296 -13.1296 -13.1166 -13.1165 -11.2616 -11.2613 -11.2495 -11.2491 -10.8064 -10.8010 -10.7995 -10.7940 -10.7646 -10.7624 -10.7594 -10.7516 -10.6805 -10.6788 -10.6572 -10.6553 -2.1554 -2.1478 -2.1030 -2.0966 -2.0272 -2.0185 -1.9866 -1.9781 -1.0371 -1.0211 -0.9330 -0.9154 -0.7374 -0.7121 -0.6724 -0.6435 -0.5273 -0.4629 -0.3911 -0.3611 -0.2215 -0.1901 -0.1039 -0.0949 1.7330 1.7422 1.7884 1.8000 1.9945 1.9996 2.0309 2.0487 2.1737 2.1816 2.2110 2.2216 2.2570 2.2791 2.3207 2.3359 2.4073 2.4258 2.4345 2.4697 2.7316 2.7466 2.7623 2.7759 3.2646 3.2750 3.3635 3.3775 3.4607 3.4746 3.5471 3.5613 3.6590 3.6653 3.7198 3.7321 4.4010 4.4033 4.4969 4.5080 4.5551 4.5586 4.5954 4.6030 4.7494 4.7533 4.7671 4.7786 7.6232 7.6316 7.6566 7.6657 7.7868 7.7909 7.7980 7.8036 8.8446 8.8496 8.8612 8.8670 8.9827 8.9855 9.0245 9.0268 9.1492 9.1533 9.1841 9.1886 11.2038 11.2058 11.2587 11.2661 11.5606 11.5636 11.6882 11.6939 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 0.9997 0.9995 0.9970 0.9941 0.0223 0.0167 0.0100 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8070-0.0000 ( 34848 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3472 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.2957 -13.2957 -13.1434 -13.1434 -13.1373 -13.1373 -13.0693 -13.0693 -11.2467 -11.2467 -11.2318 -11.2311 -10.8252 -10.8141 -10.7908 -10.7813 -10.7685 -10.7588 -10.7585 -10.7465 -10.6746 -10.6746 -10.6031 -10.6030 -2.2085 -2.1891 -2.1695 -2.1424 -2.1269 -2.0893 -1.8559 -1.8524 -1.1384 -1.0760 -0.9709 -0.9692 -0.7492 -0.7452 -0.6823 -0.6560 -0.5588 -0.5475 -0.4689 -0.4252 -0.3583 -0.3127 -0.0840 -0.0563 1.8235 1.8416 1.9289 1.9386 2.0250 2.0329 2.0576 2.0820 2.0838 2.0888 2.1805 2.2056 2.2951 2.2986 2.3422 2.3468 2.4501 2.4845 2.4996 2.5217 2.6681 2.6856 2.7915 2.7984 3.1502 3.1511 3.1915 3.2067 3.4957 3.5426 3.5731 3.5848 3.7055 3.7254 3.7402 3.7491 4.5054 4.5096 4.5482 4.5503 4.6556 4.6753 4.7581 4.7684 4.8122 4.8194 4.8283 4.8360 7.6078 7.6100 7.6799 7.6946 7.7569 7.7600 7.8104 7.8182 8.8351 8.8401 8.9691 8.9701 9.0194 9.0338 9.1411 9.1434 9.1554 9.1664 9.1732 9.1754 11.1444 11.1502 11.2793 11.2933 11.4025 11.4131 11.4656 11.4669 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 0.9999 0.9999 0.9833 0.9525 0.1710 0.1409 0.0040 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8070 0.2739 ( 34860 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.2658 -13.2658 -13.1994 -13.1994 -13.1016 -13.1016 -13.0774 -13.0774 -11.2599 -11.2598 -11.2533 -11.2528 -10.8036 -10.7923 -10.7888 -10.7787 -10.7596 -10.7578 -10.7484 -10.7452 -10.6568 -10.6566 -10.6206 -10.6202 -2.2068 -2.2004 -2.1896 -2.1842 -2.0166 -2.0118 -1.9072 -1.8977 -1.1107 -1.0813 -0.9483 -0.9397 -0.8373 -0.8248 -0.6986 -0.6850 -0.5450 -0.5422 -0.4300 -0.4149 -0.2697 -0.2639 -0.0991 -0.0944 1.8372 1.8531 1.8817 1.8896 1.9630 1.9713 2.0071 2.0125 2.1446 2.1593 2.1883 2.1886 2.2633 2.2673 2.2906 2.3032 2.4535 2.4760 2.5053 2.5136 2.6962 2.7135 2.7426 2.7478 3.1959 3.1995 3.2809 3.2847 3.5485 3.5794 3.5977 3.6143 3.6767 3.7087 3.7503 3.7878 4.5511 4.5519 4.5950 4.6005 4.6400 4.6589 4.7475 4.7551 4.7687 4.7815 4.8006 4.8033 7.6572 7.6578 7.7066 7.7153 7.7467 7.7493 7.7675 7.7700 8.8103 8.8130 8.9049 8.9062 9.0696 9.0756 9.0909 9.0920 9.1745 9.1789 9.1874 9.1887 11.2558 11.2585 11.3261 11.3314 11.3840 11.4059 11.4473 11.4481 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 0.9968 0.9967 0.8921 0.8144 0.3039 0.2648 0.0863 0.0730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1983 0.0000 ( 34828 PWs) bands (ev): -72.7035 -72.7035 -72.7034 -72.7034 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.3417 -13.3416 -13.1654 -13.1654 -13.1297 -13.1297 -13.0330 -13.0330 -11.2401 -11.2400 -11.2196 -11.2194 -10.8180 -10.8175 -10.7818 -10.7798 -10.7574 -10.7572 -10.7503 -10.7500 -10.6628 -10.6622 -10.5898 -10.5883 -2.2898 -2.2723 -2.1846 -2.1687 -2.0942 -2.0783 -1.8105 -1.8015 -1.1313 -1.1003 -0.9944 -0.9751 -0.8680 -0.8657 -0.7088 -0.6797 -0.5953 -0.5545 -0.4828 -0.4652 -0.3529 -0.3336 -0.1394 -0.1320 1.9267 1.9378 1.9590 1.9606 2.0357 2.0389 2.0574 2.0586 2.0734 2.0769 2.1744 2.1981 2.2612 2.2764 2.3263 2.3412 2.4644 2.4684 2.5846 2.5884 2.6099 2.6161 2.7704 2.8030 3.1157 3.1218 3.2030 3.2437 3.5602 3.5857 3.6373 3.6569 3.6828 3.7060 3.7410 3.7443 4.5844 4.5963 4.6395 4.6429 4.6654 4.6669 4.8135 4.8135 4.8824 4.8884 4.9052 4.9114 7.6150 7.6167 7.7270 7.7273 7.7611 7.7631 7.8086 7.8090 8.7923 8.7933 8.9385 8.9389 9.0411 9.0485 9.1691 9.1774 9.2235 9.2235 9.2934 9.2934 10.9549 10.9555 11.2687 11.2700 11.4176 11.4263 11.5800 11.5830 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 0.9999 0.9998 0.6499 0.6447 0.1315 0.1154 0.0046 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1983 0.2739 ( 34871 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.3068 -13.3068 -13.2276 -13.2276 -13.0873 -13.0873 -13.0478 -13.0478 -11.2507 -11.2506 -11.2409 -11.2406 -10.7918 -10.7908 -10.7745 -10.7727 -10.7551 -10.7549 -10.7510 -10.7507 -10.6457 -10.6447 -10.6086 -10.6072 -2.2794 -2.2727 -2.2443 -2.2348 -1.9815 -1.9762 -1.8583 -1.8525 -1.1309 -1.1143 -1.0775 -1.0735 -0.8254 -0.8049 -0.7013 -0.6961 -0.5185 -0.5095 -0.4508 -0.4504 -0.3133 -0.3103 -0.1578 -0.1573 1.9087 1.9175 1.9265 1.9307 1.9699 1.9720 2.0280 2.0284 2.1114 2.1156 2.1671 2.1765 2.2323 2.2491 2.2781 2.2941 2.4897 2.4907 2.5530 2.5531 2.6506 2.6569 2.7079 2.7195 3.2013 3.2139 3.2724 3.2731 3.5898 3.5921 3.6661 3.6746 3.7238 3.7285 3.7542 3.7559 4.6244 4.6282 4.6371 4.6461 4.6698 4.6735 4.7416 4.7427 4.8843 4.8848 4.9024 4.9041 7.6525 7.6537 7.7293 7.7300 7.7554 7.7570 7.7937 7.7940 8.7733 8.7733 8.8891 8.8892 9.0806 9.0849 9.1204 9.1260 9.2440 9.2441 9.2778 9.2779 11.2078 11.2088 11.3298 11.3319 11.4109 11.4148 11.5105 11.5113 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 0.9977 0.9975 0.6097 0.5981 0.1870 0.1695 0.0136 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0531-0.0000 ( 34848 PWs) bands (ev): -72.7035 -72.7035 -72.7034 -72.7034 -42.4822 -42.4822 -42.4822 -42.4822 -41.3472 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.3306 -13.3305 -13.1670 -13.1670 -13.1063 -13.1063 -13.0457 -13.0456 -11.2392 -11.2387 -11.2080 -11.2078 -10.8295 -10.8182 -10.7889 -10.7780 -10.7682 -10.7590 -10.7572 -10.7467 -10.6758 -10.6751 -10.6244 -10.6215 -2.2563 -2.2266 -2.2009 -2.1795 -2.0745 -2.0637 -1.8230 -1.8128 -1.1602 -1.0929 -0.9747 -0.9571 -0.8042 -0.7708 -0.7396 -0.7310 -0.5659 -0.5031 -0.4222 -0.3604 -0.3239 -0.3070 -0.1173 -0.1052 1.8250 1.8424 1.9044 1.9162 1.9816 1.9955 2.0773 2.0813 2.1230 2.1273 2.1751 2.2211 2.2453 2.2505 2.3220 2.3630 2.4624 2.4936 2.5096 2.5472 2.6567 2.6652 2.7685 2.7883 3.2385 3.2511 3.3357 3.3873 3.4632 3.5053 3.5191 3.5291 3.7019 3.7325 3.7503 3.7658 4.4654 4.4779 4.5832 4.5848 4.6569 4.6757 4.7610 4.7661 4.7994 4.8055 4.8366 4.8523 7.5972 7.6035 7.6986 7.7121 7.7588 7.7625 7.8059 7.8140 8.8587 8.8651 8.9770 8.9793 9.0263 9.0420 9.1288 9.1345 9.1599 9.1696 9.2078 9.2187 10.9885 10.9951 11.2209 11.2224 11.4197 11.4251 11.6155 11.6198 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 0.9999 0.9371 0.8470 0.1520 0.1202 0.0056 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0531 0.2739 ( 34864 PWs) bands (ev): -72.7035 -72.7035 -72.7035 -72.7035 -42.4822 -42.4822 -42.4822 -42.4822 -41.3471 -41.3471 -41.3471 -41.3471 -41.2083 -41.2083 -41.2083 -41.2083 -37.4573 -37.4573 -37.4572 -37.4572 -13.2963 -13.2963 -13.2197 -13.2196 -13.0790 -13.0790 -13.0538 -13.0538 -11.2472 -11.2468 -11.2316 -11.2312 -10.8065 -10.7943 -10.7892 -10.7778 -10.7606 -10.7577 -10.7487 -10.7450 -10.6639 -10.6617 -10.6375 -10.6345 -2.2529 -2.2367 -2.2205 -2.2059 -1.9934 -1.9844 -1.8720 -1.8629 -1.1220 -1.0850 -0.9764 -0.9623 -0.8588 -0.8521 -0.7356 -0.7142 -0.5273 -0.5020 -0.3908 -0.3557 -0.2894 -0.2766 -0.1287 -0.1221 1.8248 1.8358 1.8533 1.8660 1.9607 1.9702 2.0064 2.0146 2.1507 2.1563 2.1819 2.1965 2.2446 2.2633 2.2923 2.3104 2.4688 2.4901 2.5085 2.5316 2.6827 2.6981 2.7354 2.7398 3.3087 3.3283 3.3487 3.3644 3.5110 3.5379 3.5938 3.6191 3.6736 3.6871 3.7551 3.7844 4.5401 4.5476 4.6080 4.6124 4.6344 4.6485 4.7336 4.7405 4.7753 4.7877 4.8127 4.8212 7.6479 7.6520 7.7218 7.7313 7.7453 7.7489 7.7678 7.7748 8.8452 8.8492 8.9248 8.9276 9.0592 9.0665 9.0967 9.0986 9.1724 9.1834 9.1935 9.2036 11.1694 11.1750 11.3022 11.3076 11.4729 11.4768 11.5682 11.5738 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 0.9984 0.9978 0.7310 0.5740 0.3259 0.2706 0.0843 0.0522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.7354 ev ! total energy = -857.50492917 Ry Harris-Foulkes estimate = -857.50492917 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -614.77246785 Ry hartree contribution = 355.96345065 Ry xc contribution = -137.69735577 Ry ewald contribution = -460.99733885 Ry smearing contrib. (-TS) = -0.00121735 Ry convergence has been achieved in 19 iterations Writing output data file Cs2LiMnO4.save init_run : 21.64s CPU 13.49s WALL ( 1 calls) electrons : 1004.12s CPU 687.26s WALL ( 1 calls) Called by init_run: wfcinit : 19.42s CPU 11.99s WALL ( 1 calls) potinit : 0.39s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 796.61s CPU 577.17s WALL ( 19 calls) sum_band : 186.21s CPU 95.86s WALL ( 19 calls) v_of_rho : 0.61s CPU 0.32s WALL ( 20 calls) v_h : 0.03s CPU 0.02s WALL ( 20 calls) v_xc : 0.58s CPU 0.30s WALL ( 20 calls) newd : 20.68s CPU 13.97s WALL ( 20 calls) mix_rho : 0.66s CPU 0.35s WALL ( 19 calls) Called by c_bands: init_us_2 : 5.06s CPU 2.60s WALL ( 1014 calls) cegterg : 716.41s CPU 535.93s WALL ( 494 calls) Called by sum_band: sum_band:bec : 2.75s CPU 1.39s WALL ( 494 calls) addusdens : 0.96s CPU 0.60s WALL ( 19 calls) Called by *egterg: h_psi : 558.15s CPU 376.66s WALL ( 2093 calls) s_psi : 23.32s CPU 23.37s WALL ( 2093 calls) g_psi : 0.66s CPU 0.69s WALL ( 1573 calls) cdiaghg : 69.76s CPU 69.99s WALL ( 2067 calls) cegterg:over : 26.64s CPU 26.53s WALL ( 1573 calls) cegterg:upda : 22.30s CPU 22.35s WALL ( 1573 calls) cegterg:last : 8.79s CPU 8.80s WALL ( 494 calls) cdiaghg:chol : 3.20s CPU 3.31s WALL ( 2067 calls) cdiaghg:inve : 2.42s CPU 2.50s WALL ( 2067 calls) cdiaghg:para : 5.17s CPU 4.93s WALL ( 4134 calls) Called by h_psi: h_psi:vloc : 480.38s CPU 301.65s WALL ( 2093 calls) h_psi:vnl : 75.06s CPU 72.95s WALL ( 2093 calls) add_vuspsi : 37.85s CPU 37.85s WALL ( 2093 calls) General routines calbec : 73.42s CPU 53.56s WALL ( 2587 calls) fft : 1.42s CPU 0.77s WALL ( 376 calls) fftw : 591.29s CPU 354.44s WALL ( 867944 calls) Parallel routines fft_scatter : 269.36s CPU 184.73s WALL ( 868320 calls) PWSCF : 17m26.35s CPU 12m12.63s WALL This run was terminated on: 23:31:48 24Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=