Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 7 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 88 88 24 4604 4604 653 Max 89 89 25 4609 4609 655 Sum 3203 3203 879 165851 165851 23539 bravais-lattice index = 14 lattice parameter (alat) = 9.5004 a.u. unit-cell volume = 1174.8383 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 98.00 number of Kohn-Sham states= 118 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)= 9.500408 celldm(2)= 1.081255 celldm(3)= 1.267136 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.081255 0.000000 ) a(3) = ( 0.000000 0.000000 1.267136 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.924851 -0.000000 ) b(3) = ( 0.000000 0.000000 0.789181 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6335680 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6335680 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1972953), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3945906), wk = 0.0100000 k( 4) = ( 0.0000000 0.1849703 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1849703 0.1972953), wk = 0.0400000 k( 6) = ( 0.0000000 0.1849703 -0.3945906), wk = 0.0200000 k( 7) = ( 0.0000000 0.3699406 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3699406 0.1972953), wk = 0.0400000 k( 9) = ( 0.0000000 0.3699406 -0.3945906), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.1972953), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.3945906), wk = 0.0200000 k( 13) = ( 0.2000000 0.1849703 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.1849703 0.1972953), wk = 0.0800000 k( 15) = ( 0.2000000 0.1849703 -0.3945906), wk = 0.0400000 k( 16) = ( 0.2000000 0.3699406 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.3699406 0.1972953), wk = 0.0800000 k( 18) = ( 0.2000000 0.3699406 -0.3945906), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.1972953), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.3945906), wk = 0.0200000 k( 22) = ( 0.4000000 0.1849703 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.1849703 0.1972953), wk = 0.0800000 k( 24) = ( 0.4000000 0.1849703 -0.3945906), wk = 0.0400000 k( 25) = ( 0.4000000 0.3699406 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.3699406 0.1972953), wk = 0.0800000 k( 27) = ( 0.4000000 0.3699406 -0.3945906), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 25) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 165851 G-vectors FFT dimensions: ( 64, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.10 Mb ( 1168, 118) NL pseudopotentials 2.71 Mb ( 584, 304) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 4609) G-vector shells 0.02 Mb ( 2297) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.41 Mb ( 1168, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 1.09 Mb ( 304, 2, 118) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 97.97941, renormalised to 98.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 13.2 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 38.9 secs total energy = -750.09249526 Ry Harris-Foulkes estimate = -753.40620831 Ry estimated scf accuracy < 4.44563417 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 3.8 total cpu time spent up to now is 69.8 secs total energy = -745.58976132 Ry Harris-Foulkes estimate = -758.09091233 Ry estimated scf accuracy < 47.67868360 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 3.6 total cpu time spent up to now is 97.1 secs total energy = -751.64684775 Ry Harris-Foulkes estimate = -753.27446633 Ry estimated scf accuracy < 7.99470953 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 2.7 total cpu time spent up to now is 117.2 secs total energy = -752.39468150 Ry Harris-Foulkes estimate = -752.40977535 Ry estimated scf accuracy < 0.28665544 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 4.0 total cpu time spent up to now is 146.7 secs total energy = -752.43841559 Ry Harris-Foulkes estimate = -752.49713068 Ry estimated scf accuracy < 0.24620241 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 1.3 total cpu time spent up to now is 165.2 secs total energy = -752.44961533 Ry Harris-Foulkes estimate = -752.45524599 Ry estimated scf accuracy < 0.04398311 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 3.6 total cpu time spent up to now is 194.4 secs total energy = -752.49073859 Ry Harris-Foulkes estimate = -752.48993286 Ry estimated scf accuracy < 0.10933817 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 212.5 secs total energy = -752.48702502 Ry Harris-Foulkes estimate = -752.49217226 Ry estimated scf accuracy < 0.10382578 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 230.7 secs total energy = -752.47745928 Ry Harris-Foulkes estimate = -752.48739428 Ry estimated scf accuracy < 0.09181675 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 248.8 secs total energy = -752.46926055 Ry Harris-Foulkes estimate = -752.47806970 Ry estimated scf accuracy < 0.06683503 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 1.1 total cpu time spent up to now is 267.0 secs total energy = -752.46994268 Ry Harris-Foulkes estimate = -752.47071792 Ry estimated scf accuracy < 0.03753084 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-05, avg # of iterations = 1.0 total cpu time spent up to now is 285.2 secs total energy = -752.46363044 Ry Harris-Foulkes estimate = -752.47022117 Ry estimated scf accuracy < 0.03423456 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 1.2 total cpu time spent up to now is 303.8 secs total energy = -752.45580438 Ry Harris-Foulkes estimate = -752.46440045 Ry estimated scf accuracy < 0.01844978 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 3.5 total cpu time spent up to now is 330.3 secs total energy = -752.46213728 Ry Harris-Foulkes estimate = -752.46244290 Ry estimated scf accuracy < 0.00107330 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 4.2 total cpu time spent up to now is 351.7 secs total energy = -752.46203118 Ry Harris-Foulkes estimate = -752.46220402 Ry estimated scf accuracy < 0.00044775 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 3.0 total cpu time spent up to now is 377.4 secs total energy = -752.46216069 Ry Harris-Foulkes estimate = -752.46216466 Ry estimated scf accuracy < 0.00001523 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 404.9 secs total energy = -752.46216791 Ry Harris-Foulkes estimate = -752.46217188 Ry estimated scf accuracy < 0.00003612 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 423.2 secs total energy = -752.46216399 Ry Harris-Foulkes estimate = -752.46216828 Ry estimated scf accuracy < 0.00002747 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 443.9 secs total energy = -752.46216272 Ry Harris-Foulkes estimate = -752.46216492 Ry estimated scf accuracy < 0.00001472 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 1.1 total cpu time spent up to now is 462.3 secs total energy = -752.46216031 Ry Harris-Foulkes estimate = -752.46216316 Ry estimated scf accuracy < 0.00000832 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-09, avg # of iterations = 3.0 total cpu time spent up to now is 484.1 secs total energy = -752.46216114 Ry Harris-Foulkes estimate = -752.46216146 Ry estimated scf accuracy < 0.00000071 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-10, avg # of iterations = 3.7 total cpu time spent up to now is 511.1 secs total energy = -752.46216151 Ry Harris-Foulkes estimate = -752.46216153 Ry estimated scf accuracy < 0.00000006 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-11, avg # of iterations = 2.4 total cpu time spent up to now is 530.7 secs total energy = -752.46216150 Ry Harris-Foulkes estimate = -752.46216151 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 3.0 total cpu time spent up to now is 555.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20785 PWs) bands (ev): -70.8646 -70.8646 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4901 -39.4901 -39.4898 -39.4898 -39.3739 -39.3739 -39.3738 -39.3738 -37.7418 -37.7418 -37.7357 -37.7357 -37.7343 -37.7343 -37.7286 -37.7286 -13.5617 -13.5617 -13.2861 -13.2861 -12.1723 -12.1723 -12.1373 -12.1373 -12.0647 -12.0647 -12.0617 -12.0617 -12.0545 -12.0545 -11.9609 -11.9609 -1.0839 -1.0839 -1.0283 -1.0283 0.0404 0.0404 0.4078 0.4078 0.6052 0.6052 0.6175 0.6175 0.6588 0.6588 0.9581 0.9581 1.8563 1.8563 2.0464 2.0464 2.1311 2.1311 2.1825 2.1825 2.3007 2.3007 2.6104 2.6104 2.7574 2.7574 2.8344 2.8344 3.0337 3.0337 3.3014 3.3014 3.4373 3.4373 3.4778 3.4778 3.5045 3.5045 3.5383 3.5383 3.6981 3.6981 3.8493 3.8493 7.2094 7.2094 7.2758 7.2758 7.2953 7.2953 7.3256 7.3256 7.5019 7.5019 7.5772 7.5772 7.6129 7.6129 7.6391 7.6391 7.8280 7.8280 7.8743 7.8743 8.8281 8.8281 12.1405 12.1405 13.0516 13.0516 13.1774 13.1774 13.6564 13.6565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9563 0.9563 0.0794 0.0794 0.0062 0.0062 0.0009 0.0009 0.0000 0.0000 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 0.1973 ( 20757 PWs) bands (ev): -70.8646 -70.8646 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4898 -39.3738 -39.3738 -39.3738 -39.3738 -37.7409 -37.7409 -37.7366 -37.7366 -37.7334 -37.7334 -37.7294 -37.7294 -13.5170 -13.5170 -13.3195 -13.3190 -12.2016 -12.2002 -12.1033 -12.1024 -12.0932 -12.0913 -12.0560 -12.0545 -12.0458 -12.0454 -11.9757 -11.9752 -1.0496 -1.0493 -1.0132 -1.0124 0.1809 0.1814 0.3572 0.3579 0.4308 0.4314 0.5955 0.5981 0.8669 0.8672 0.9849 0.9857 1.8845 1.8853 2.0685 2.0692 2.1593 2.1626 2.1765 2.1767 2.2777 2.2777 2.4897 2.4987 2.7719 2.7740 2.8917 2.8963 3.0262 3.0273 3.2710 3.2714 3.3999 3.4010 3.4042 3.4082 3.4432 3.4500 3.5069 3.5100 3.6410 3.6466 3.8065 3.8113 7.1732 7.1807 7.2465 7.2563 7.2842 7.2883 7.3142 7.3174 7.4932 7.5057 7.5465 7.5587 7.5736 7.5972 7.6355 7.6499 7.7308 7.7358 7.8486 7.8488 9.3260 9.3266 11.5938 11.5972 13.2052 13.2075 13.4843 13.4879 13.7361 13.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9764 0.9430 0.4529 0.2519 0.1010 0.0194 0.0012 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 k = 0.0000 0.0000-0.3946 ( 20726 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6321 -40.6321 -40.6321 -40.6321 -39.4899 -39.4899 -39.4899 -39.4899 -39.3738 -39.3738 -39.3738 -39.3738 -37.7388 -37.7388 -37.7388 -37.7388 -37.7314 -37.7314 -37.7314 -37.7314 -13.4129 -13.4129 -13.4126 -13.4126 -12.1749 -12.1749 -12.1734 -12.1734 -12.0625 -12.0625 -12.0604 -12.0604 -12.0109 -12.0109 -12.0105 -12.0105 -1.0055 -1.0055 -1.0051 -1.0051 0.3218 0.3218 0.3224 0.3224 0.4606 0.4606 0.4625 0.4625 1.0049 1.0049 1.0051 1.0051 1.9569 1.9569 1.9589 1.9589 2.1883 2.1883 2.1904 2.1904 2.3270 2.3270 2.3350 2.3350 2.8886 2.8886 2.8915 2.8915 3.1251 3.1251 3.1302 3.1302 3.3559 3.3559 3.3597 3.3597 3.3645 3.3645 3.3673 3.3673 3.7292 3.7292 3.7350 3.7350 7.1808 7.1808 7.1826 7.1826 7.2940 7.2940 7.3019 7.3019 7.4509 7.4509 7.4751 7.4751 7.6083 7.6083 7.6256 7.6256 7.7802 7.7802 7.7820 7.7820 10.4158 10.4158 10.4181 10.4181 13.7518 13.7519 13.7525 13.7525 13.9969 13.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9937 0.9937 0.0087 0.0087 0.0025 0.0025 0.0000 0.0000 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 0.1850-0.0000 ( 20739 PWs) bands (ev): -70.8646 -70.8646 -70.8644 -70.8644 -40.6322 -40.6322 -40.6320 -40.6320 -39.4900 -39.4900 -39.4898 -39.4898 -39.3738 -39.3738 -39.3738 -39.3738 -37.7417 -37.7417 -37.7357 -37.7357 -37.7343 -37.7343 -37.7286 -37.7286 -13.5366 -13.5365 -13.2989 -13.2988 -12.1683 -12.1679 -12.1592 -12.1588 -12.0764 -12.0715 -12.0696 -12.0696 -12.0393 -12.0342 -11.9643 -11.9641 -1.1056 -1.1053 -1.0147 -1.0140 0.0972 0.0982 0.4585 0.4592 0.5256 0.5281 0.5988 0.6012 0.7841 0.7876 1.0522 1.0554 1.7985 1.7991 2.0026 2.0042 2.0623 2.0650 2.1801 2.1810 2.3412 2.3435 2.6604 2.6617 2.6844 2.6905 2.8859 2.8886 2.9064 2.9129 3.2247 3.2319 3.3318 3.3347 3.3953 3.4046 3.5663 3.5697 3.6164 3.6275 3.7012 3.7017 3.8715 3.8751 7.1396 7.1619 7.2562 7.2583 7.2906 7.2909 7.3215 7.3258 7.4614 7.4628 7.5900 7.6018 7.6254 7.6375 7.6619 7.6679 7.8304 7.8311 7.9306 7.9381 9.1685 9.1687 12.0046 12.0070 12.6101 12.6111 13.4137 13.4149 13.6891 13.6916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9974 0.0326 0.0139 0.0025 0.0010 0.0002 0.0001 0.0000 0.0000 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 0.1850 0.1973 ( 20747 PWs) bands (ev): -70.8646 -70.8646 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4898 -39.3738 -39.3738 -39.3738 -39.3738 -37.7409 -37.7409 -37.7366 -37.7366 -37.7335 -37.7335 -37.7294 -37.7294 -13.4954 -13.4954 -13.3245 -13.3240 -12.2124 -12.2112 -12.1452 -12.1445 -12.0743 -12.0725 -12.0637 -12.0605 -12.0308 -12.0261 -11.9770 -11.9762 -1.0602 -1.0598 -0.9992 -0.9981 0.2206 0.2219 0.4109 0.4111 0.4557 0.4589 0.6861 0.6891 0.7968 0.7985 1.0261 1.0289 1.8500 1.8525 2.0194 2.0244 2.1121 2.1179 2.1677 2.1714 2.3025 2.3052 2.5762 2.5805 2.6047 2.6127 2.8825 2.8860 3.0087 3.0180 3.2221 3.2279 3.2870 3.2879 3.3721 3.3725 3.4637 3.4683 3.5960 3.5977 3.6575 3.6673 3.8322 3.8379 7.1395 7.1651 7.2310 7.2453 7.2616 7.2729 7.2907 7.3013 7.4840 7.5067 7.5188 7.5437 7.6108 7.6164 7.6398 7.6582 7.7597 7.7741 7.9274 7.9343 9.6045 9.6056 11.6883 11.6923 12.6118 12.6157 13.5685 13.5723 13.7163 13.7223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9879 0.9391 0.8636 0.5040 0.0073 0.0048 0.0009 0.0002 0.0000 0.0000 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 0.1850-0.3946 ( 20770 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6321 -40.6321 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3738 -39.3738 -39.3738 -39.3738 -37.7387 -37.7387 -37.7387 -37.7387 -37.7315 -37.7315 -37.7315 -37.7315 -13.4023 -13.4023 -13.4020 -13.4020 -12.2000 -12.2000 -12.1988 -12.1988 -12.0577 -12.0577 -12.0544 -12.0544 -12.0067 -12.0067 -12.0044 -12.0044 -0.9981 -0.9981 -0.9976 -0.9976 0.3640 0.3640 0.3666 0.3666 0.5290 0.5290 0.5309 0.5309 0.9617 0.9617 0.9627 0.9627 1.9411 1.9411 1.9429 1.9429 2.1048 2.1048 2.1123 2.1123 2.4124 2.4124 2.4154 2.4154 2.7731 2.7731 2.7791 2.7791 3.1186 3.1186 3.1271 3.1271 3.2850 3.2850 3.2898 3.2898 3.4387 3.4387 3.4411 3.4411 3.7515 3.7515 3.7593 3.7593 7.1662 7.1662 7.1857 7.1857 7.2620 7.2620 7.2852 7.2852 7.4507 7.4507 7.4717 7.4717 7.5990 7.5990 7.6249 7.6249 7.8519 7.8519 7.8636 7.8636 10.6033 10.6033 10.6063 10.6063 13.3048 13.3048 13.3105 13.3105 13.8670 13.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9951 0.9951 0.0171 0.0171 0.0026 0.0026 0.0000 0.0000 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 0.3699-0.0000 ( 20723 PWs) bands (ev): -70.8645 -70.8645 -70.8644 -70.8644 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4898 -39.4898 -39.3738 -39.3738 -39.3738 -39.3738 -37.7416 -37.7416 -37.7357 -37.7357 -37.7343 -37.7343 -37.7286 -37.7286 -13.4837 -13.4837 -13.3317 -13.3317 -12.1943 -12.1943 -12.1596 -12.1595 -12.0792 -12.0792 -12.0655 -12.0618 -12.0395 -12.0355 -11.9702 -11.9700 -1.1432 -1.1430 -0.9938 -0.9934 0.2341 0.2353 0.4017 0.4019 0.5440 0.5450 0.6322 0.6332 0.9758 0.9772 1.1587 1.1603 1.8033 1.8043 1.9932 1.9943 2.0010 2.0020 2.1252 2.1265 2.1283 2.1291 2.5947 2.5974 2.6432 2.6463 2.9051 2.9071 2.9363 2.9403 3.0763 3.0800 3.2340 3.2351 3.4405 3.4481 3.5549 3.5616 3.6022 3.6033 3.7813 3.7842 3.9050 3.9077 7.1175 7.1386 7.1985 7.2071 7.2987 7.3020 7.3124 7.3175 7.3927 7.3989 7.5951 7.5955 7.6533 7.6540 7.7301 7.7387 7.8310 7.8331 7.9725 7.9759 10.0222 10.0229 11.2166 11.2193 12.5608 12.5620 13.0970 13.0979 13.6299 13.6330 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 0.0226 0.0220 0.0003 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 k = 0.0000 0.3699 0.1973 ( 20729 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4898 -39.3739 -39.3738 -39.3738 -39.3738 -37.7407 -37.7407 -37.7366 -37.7366 -37.7335 -37.7335 -37.7295 -37.7295 -13.4512 -13.4511 -13.3413 -13.3409 -12.2306 -12.2296 -12.1877 -12.1873 -12.0625 -12.0611 -12.0534 -12.0518 -12.0289 -12.0254 -11.9791 -11.9777 -1.0790 -1.0784 -0.9775 -0.9763 0.3108 0.3119 0.4170 0.4177 0.5698 0.5703 0.6905 0.6907 0.9296 0.9303 1.0844 1.0861 1.7373 1.7420 1.8540 1.8578 2.0119 2.0153 2.2091 2.2124 2.3748 2.3779 2.4140 2.4152 2.6549 2.6592 2.9072 2.9107 2.9371 2.9450 3.0906 3.0939 3.2266 3.2301 3.3545 3.3564 3.5184 3.5236 3.5856 3.5899 3.7004 3.7044 3.8795 3.8859 7.1342 7.1596 7.2082 7.2119 7.2316 7.2590 7.2609 7.2724 7.4679 7.4787 7.5051 7.5170 7.6342 7.6421 7.6482 7.6637 7.8311 7.8393 8.0116 8.0170 10.3645 10.3663 11.5448 11.5476 12.1003 12.1055 12.7979 12.8043 13.7544 13.7572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9917 0.9454 0.8779 0.0013 0.0007 0.0005 0.0001 0.0000 0.0000 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 0.3699-0.3946 ( 20740 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6321 -40.6321 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3738 -39.3738 -39.3738 -39.3738 -37.7387 -37.7387 -37.7387 -37.7387 -37.7315 -37.7315 -37.7315 -37.7315 -13.3846 -13.3846 -13.3843 -13.3843 -12.2377 -12.2377 -12.2369 -12.2369 -12.0471 -12.0471 -12.0440 -12.0440 -12.0037 -12.0037 -12.0016 -12.0016 -0.9860 -0.9860 -0.9855 -0.9855 0.4140 0.4140 0.4154 0.4154 0.6639 0.6639 0.6658 0.6658 0.9560 0.9560 0.9572 0.9572 1.7405 1.7405 1.7431 1.7431 2.0697 2.0697 2.0734 2.0734 2.5175 2.5175 2.5190 2.5190 2.7599 2.7599 2.7652 2.7652 2.9942 2.9942 3.0040 3.0040 3.2329 3.2329 3.2353 3.2353 3.4945 3.4945 3.4959 3.4959 3.7818 3.7818 3.7890 3.7890 7.1697 7.1697 7.2009 7.2009 7.2137 7.2137 7.2438 7.2438 7.4509 7.4509 7.4691 7.4691 7.5830 7.5830 7.6157 7.6157 7.9622 7.9622 7.9669 7.9669 11.1844 11.1844 11.1880 11.1880 12.2312 12.2312 12.2364 12.2364 14.0477 14.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9959 0.9959 0.0534 0.0534 0.0051 0.0051 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 20769 PWs) bands (ev): -70.8646 -70.8646 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4898 -39.4898 -39.3739 -39.3739 -39.3738 -39.3738 -37.7411 -37.7411 -37.7351 -37.7351 -37.7350 -37.7350 -37.7293 -37.7293 -13.5169 -13.5169 -13.2866 -13.2866 -12.1632 -12.1632 -12.1385 -12.1385 -12.0767 -12.0767 -12.0737 -12.0737 -12.0662 -12.0662 -11.9902 -11.9902 -1.1599 -1.1599 -1.0533 -1.0533 0.1355 0.1355 0.4312 0.4312 0.6665 0.6665 0.7114 0.7114 0.8100 0.8100 0.9572 0.9572 1.7835 1.7835 1.9538 1.9538 1.9897 1.9897 2.0867 2.0867 2.4552 2.4552 2.5447 2.5447 2.7360 2.7360 2.8075 2.8075 2.9637 2.9637 3.0174 3.0174 3.4605 3.4605 3.4983 3.4983 3.5940 3.5940 3.6223 3.6223 3.7053 3.7053 3.8410 3.8410 7.2262 7.2262 7.2558 7.2558 7.3100 7.3100 7.3337 7.3337 7.5634 7.5634 7.6442 7.6442 7.6985 7.6985 7.7732 7.7732 7.8281 7.8281 7.9070 7.9070 9.2464 9.2464 12.0051 12.0051 12.6385 12.6385 12.9994 12.9994 13.3255 13.3255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1925 0.1925 0.0006 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 k = 0.2000-0.0000 0.1973 ( 20772 PWs) bands (ev): -70.8646 -70.8646 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3738 -39.3738 -39.3738 -37.7402 -37.7402 -37.7359 -37.7359 -37.7341 -37.7341 -37.7301 -37.7301 -13.4765 -13.4765 -13.3109 -13.3105 -12.2022 -12.2008 -12.1194 -12.1183 -12.0966 -12.0948 -12.0630 -12.0619 -12.0567 -12.0565 -11.9999 -11.9996 -1.1191 -1.1189 -1.0434 -1.0425 0.2678 0.2681 0.4291 0.4310 0.5286 0.5289 0.7285 0.7290 0.8813 0.8817 1.0207 1.0208 1.7700 1.7702 1.8734 1.8738 2.0958 2.0987 2.1264 2.1273 2.4271 2.4300 2.4626 2.4680 2.7049 2.7051 2.7871 2.7897 3.0025 3.0033 3.0220 3.0221 3.3827 3.3852 3.3948 3.3974 3.5519 3.5546 3.5845 3.5853 3.7128 3.7162 3.8277 3.8298 7.1957 7.1963 7.2282 7.2404 7.2960 7.3131 7.3136 7.3268 7.5040 7.5251 7.5874 7.5881 7.6970 7.7196 7.7444 7.7473 7.7980 7.8141 7.9021 7.9085 9.6669 9.6673 11.7051 11.7075 12.5949 12.5968 13.2917 13.2946 13.5243 13.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9494 0.7986 0.0393 0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.3946 ( 20732 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6321 -40.6321 -40.6321 -40.6321 -39.4900 -39.4899 -39.4899 -39.4899 -39.3739 -39.3738 -39.3738 -39.3738 -37.7381 -37.7381 -37.7381 -37.7380 -37.7321 -37.7321 -37.7321 -37.7321 -13.3861 -13.3856 -13.3855 -13.3854 -12.1872 -12.1871 -12.1862 -12.1853 -12.0698 -12.0664 -12.0661 -12.0660 -12.0282 -12.0272 -12.0264 -12.0252 -1.0557 -1.0548 -1.0546 -1.0545 0.4091 0.4099 0.4101 0.4104 0.5838 0.5839 0.5849 0.5860 1.0187 1.0187 1.0205 1.0216 1.7689 1.7717 1.7723 1.7741 2.1721 2.1756 2.1793 2.1812 2.3691 2.3697 2.3697 2.3715 2.8057 2.8108 2.8119 2.8120 2.9701 2.9716 2.9753 2.9772 3.2898 3.2917 3.2927 3.2941 3.5169 3.5181 3.5185 3.5210 3.7835 3.7888 3.7889 3.7897 7.1828 7.1910 7.1941 7.1946 7.2895 7.2998 7.3106 7.3179 7.4498 7.4641 7.4691 7.4818 7.7295 7.7531 7.7546 7.7650 7.8346 7.8464 7.8617 7.8715 10.6381 10.6394 10.6398 10.6398 13.2603 13.2615 13.2645 13.2662 13.8642 13.8646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9972 0.9959 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1850-0.0000 ( 20752 PWs) bands (ev): -70.8646 -70.8646 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3739 -39.3738 -39.3738 -37.7410 -37.7410 -37.7350 -37.7350 -37.7350 -37.7350 -37.7293 -37.7293 -13.4944 -13.4943 -13.2958 -13.2958 -12.1600 -12.1597 -12.1506 -12.1504 -12.0969 -12.0927 -12.0802 -12.0802 -12.0553 -12.0510 -11.9912 -11.9909 -1.1737 -1.1733 -1.0564 -1.0560 0.1959 0.1966 0.4872 0.4894 0.6351 0.6371 0.7403 0.7418 0.7948 0.7972 1.0266 1.0288 1.7808 1.7814 1.9446 1.9453 1.9571 1.9611 2.1495 2.1505 2.3773 2.3784 2.5571 2.5573 2.7099 2.7148 2.8553 2.8577 2.8679 2.8735 2.9851 2.9853 3.3825 3.3839 3.4774 3.4842 3.5358 3.5393 3.6565 3.6605 3.7359 3.7415 3.8615 3.8659 7.1626 7.1832 7.2260 7.2303 7.3133 7.3159 7.3304 7.3335 7.5950 7.6031 7.6327 7.6399 7.6821 7.7016 7.8024 7.8060 7.8262 7.8331 7.9168 7.9262 9.5482 9.5491 11.8662 11.8679 12.4514 12.4526 13.0539 13.0604 13.3933 13.3981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0228 0.0127 0.0015 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1850 0.1973 ( 20747 PWs) bands (ev): -70.8646 -70.8646 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3738 -39.3738 -39.3738 -37.7401 -37.7401 -37.7359 -37.7359 -37.7341 -37.7341 -37.7301 -37.7301 -13.4572 -13.4571 -13.3140 -13.3136 -12.2046 -12.2034 -12.1450 -12.1446 -12.0972 -12.0946 -12.0702 -12.0681 -12.0459 -12.0420 -12.0015 -12.0007 -1.1258 -1.1255 -1.0431 -1.0420 0.3146 0.3158 0.4737 0.4757 0.6173 0.6192 0.7338 0.7359 0.8391 0.8408 1.0289 1.0325 1.7285 1.7290 1.8953 1.8990 2.0799 2.0839 2.1548 2.1574 2.3293 2.3341 2.5103 2.5162 2.6308 2.6372 2.8310 2.8339 2.9231 2.9339 3.0376 3.0425 3.3259 3.3276 3.4058 3.4087 3.4528 3.4540 3.6361 3.6398 3.7270 3.7337 3.8466 3.8495 7.1583 7.1793 7.2128 7.2256 7.2832 7.2954 7.3056 7.3150 7.5022 7.5198 7.6074 7.6148 7.7145 7.7354 7.7524 7.7744 7.8228 7.8295 7.9286 7.9342 9.9212 9.9218 11.7668 11.7698 12.3449 12.3472 13.2499 13.2576 13.4813 13.4841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9554 0.8546 0.0093 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1850-0.3946 ( 20730 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6321 -40.6321 -40.6321 -40.6321 -39.4900 -39.4899 -39.4899 -39.4899 -39.3739 -39.3738 -39.3738 -39.3738 -37.7380 -37.7380 -37.7380 -37.7380 -37.7321 -37.7321 -37.7321 -37.7321 -13.3766 -13.3760 -13.3759 -13.3755 -12.2034 -12.2031 -12.1944 -12.1939 -12.0835 -12.0807 -12.0586 -12.0572 -12.0336 -12.0324 -12.0188 -12.0161 -1.0543 -1.0536 -1.0522 -1.0515 0.4295 0.4319 0.5300 0.5329 0.6085 0.6107 0.6371 0.6386 0.9295 0.9301 1.0327 1.0351 1.7127 1.7151 1.7742 1.7791 2.1255 2.1265 2.1500 2.1525 2.3424 2.3436 2.5094 2.5104 2.7052 2.7162 2.7510 2.7546 2.9184 2.9308 3.0434 3.0462 3.2592 3.2621 3.3291 3.3293 3.4109 3.4133 3.5426 3.5473 3.7788 3.7803 3.8274 3.8299 7.1621 7.1828 7.1917 7.1957 7.2677 7.2778 7.2928 7.3030 7.4522 7.4606 7.4663 7.4791 7.7925 7.7958 7.8057 7.8123 7.8495 7.8627 7.8643 7.8813 10.7837 10.7844 10.8279 10.8282 13.0174 13.0233 13.1263 13.1283 13.4672 13.4750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9978 0.9967 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3699-0.0000 ( 20701 PWs) bands (ev): -70.8645 -70.8645 -70.8644 -70.8644 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4898 -39.4898 -39.3738 -39.3738 -39.3738 -39.3738 -37.7409 -37.7409 -37.7350 -37.7350 -37.7350 -37.7350 -37.7293 -37.7293 -13.4476 -13.4476 -13.3209 -13.3209 -12.1801 -12.1801 -12.1529 -12.1529 -12.0907 -12.0881 -12.0876 -12.0870 -12.0628 -12.0594 -11.9926 -11.9924 -1.1986 -1.1984 -1.0639 -1.0637 0.3550 0.3560 0.5152 0.5153 0.5645 0.5654 0.7564 0.7575 0.9585 0.9590 1.0664 1.0673 1.8158 1.8162 1.9121 1.9155 2.0084 2.0089 2.1502 2.1507 2.1678 2.1700 2.4575 2.4593 2.7114 2.7146 2.8313 2.8323 2.8875 2.8905 2.9482 2.9488 3.2962 3.2963 3.4690 3.4748 3.5500 3.5514 3.5728 3.5773 3.8057 3.8094 3.8863 3.8896 7.1337 7.1489 7.1825 7.1841 7.3189 7.3220 7.3267 7.3299 7.6089 7.6097 7.6361 7.6366 7.6851 7.6967 7.8170 7.8189 7.8582 7.8606 7.9367 7.9433 10.2813 10.2821 11.2526 11.2537 12.4223 12.4226 12.7539 12.7556 13.3498 13.3506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0079 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3699 0.1973 ( 20726 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3738 -39.3738 -39.3738 -37.7400 -37.7400 -37.7359 -37.7359 -37.7342 -37.7342 -37.7301 -37.7301 -13.4181 -13.4181 -13.3265 -13.3261 -12.2135 -12.2123 -12.1791 -12.1786 -12.0882 -12.0856 -12.0692 -12.0684 -12.0489 -12.0468 -12.0034 -12.0021 -1.1376 -1.1372 -1.0449 -1.0438 0.4379 0.4396 0.5359 0.5364 0.6317 0.6332 0.7693 0.7706 0.9130 0.9141 1.0560 1.0578 1.6784 1.6817 1.8207 1.8267 2.0335 2.0373 2.1333 2.1363 2.3513 2.3577 2.3990 2.4041 2.6933 2.6979 2.8101 2.8142 2.8960 2.9057 2.9850 2.9882 3.2519 3.2543 3.3522 3.3542 3.4881 3.4893 3.5974 3.6007 3.7533 3.7565 3.8812 3.8845 7.1459 7.1620 7.1892 7.1959 7.2716 7.2817 7.2920 7.2981 7.4904 7.5062 7.6239 7.6302 7.7032 7.7282 7.7929 7.8040 7.8580 7.8658 7.9805 7.9849 10.5912 10.5923 11.5723 11.5737 12.0818 12.0857 12.6858 12.6916 13.4771 13.4814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9808 0.9411 0.0028 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3699-0.3946 ( 20720 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6321 -40.6321 -40.6321 -40.6321 -39.4900 -39.4899 -39.4899 -39.4899 -39.3739 -39.3738 -39.3738 -39.3738 -37.7380 -37.7380 -37.7380 -37.7380 -37.7322 -37.7322 -37.7321 -37.7321 -13.3605 -13.3599 -13.3599 -13.3595 -12.2252 -12.2248 -12.2208 -12.2203 -12.0745 -12.0722 -12.0594 -12.0591 -12.0326 -12.0325 -12.0237 -12.0215 -1.0507 -1.0499 -1.0488 -1.0484 0.5272 0.5292 0.6189 0.6189 0.6869 0.6870 0.7116 0.7120 0.9656 0.9656 0.9740 0.9749 1.5962 1.6003 1.7298 1.7355 2.0197 2.0200 2.0676 2.0696 2.4580 2.4589 2.5362 2.5364 2.7354 2.7414 2.7513 2.7550 2.8781 2.8856 2.9494 2.9512 3.2290 3.2312 3.2364 3.2372 3.4493 3.4532 3.5057 3.5103 3.8115 3.8127 3.8407 3.8408 7.1584 7.1841 7.1887 7.1995 7.2422 7.2487 7.2616 7.2768 7.4509 7.4510 7.4600 7.4711 7.7864 7.8073 7.8078 7.8206 7.9369 7.9432 7.9447 7.9453 11.3119 11.3126 11.3350 11.3351 12.2259 12.2259 12.2300 12.2326 13.5546 13.5592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9979 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 20750 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3739 -39.3738 -39.3738 -37.7391 -37.7391 -37.7368 -37.7368 -37.7333 -37.7333 -37.7310 -37.7310 -13.4113 -13.4113 -13.3183 -13.3183 -12.1477 -12.1477 -12.1379 -12.1379 -12.1127 -12.1127 -12.1045 -12.1045 -12.0652 -12.0652 -12.0354 -12.0354 -1.2130 -1.2130 -1.1444 -1.1444 0.2756 0.2756 0.3521 0.3521 0.8332 0.8332 0.9304 0.9304 0.9709 0.9709 1.2123 1.2123 1.6938 1.6938 1.7725 1.7725 1.9019 1.9019 1.9338 1.9338 2.2807 2.2807 2.3534 2.3534 2.7269 2.7269 2.7562 2.7562 2.7697 2.7697 2.9142 2.9142 3.4692 3.4692 3.4853 3.4853 3.6930 3.6930 3.6994 3.6994 3.8054 3.8054 3.8566 3.8566 7.2273 7.2273 7.2322 7.2322 7.3429 7.3429 7.3448 7.3448 7.6165 7.6165 7.6838 7.6838 7.7117 7.7117 7.7853 7.7853 8.0827 8.0827 8.1030 8.1030 10.2643 10.2643 11.3307 11.3307 12.5938 12.5938 12.6640 12.6640 12.8658 12.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1973 ( 20715 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3739 -39.3738 -39.3738 -37.7383 -37.7383 -37.7359 -37.7359 -37.7341 -37.7341 -37.7319 -37.7319 -13.3856 -13.3855 -13.3181 -13.3178 -12.2034 -12.2027 -12.1689 -12.1685 -12.1013 -12.1005 -12.0831 -12.0829 -12.0521 -12.0515 -12.0327 -12.0324 -1.1746 -1.1743 -1.1246 -1.1239 0.3714 0.3717 0.4127 0.4139 0.7851 0.7858 0.8771 0.8776 1.0576 1.0588 1.2629 1.2642 1.6110 1.6117 1.6361 1.6366 1.9340 1.9368 1.9885 1.9911 2.3388 2.3447 2.3710 2.3721 2.6369 2.6406 2.6702 2.6724 2.8696 2.8698 2.9295 2.9301 3.3534 3.3547 3.3607 3.3610 3.6628 3.6647 3.6673 3.6687 3.8338 3.8342 3.8747 3.8747 7.2102 7.2119 7.2181 7.2223 7.3140 7.3219 7.3291 7.3354 7.5520 7.5641 7.5999 7.6086 7.7056 7.7167 7.7502 7.7515 8.1183 8.1229 8.1297 8.1300 10.5730 10.5755 11.6468 11.6503 12.1374 12.1375 12.7762 12.7763 13.0700 13.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3547 0.1844 0.0161 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.3946 ( 20734 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3739 -39.3738 -39.3738 -37.7362 -37.7362 -37.7362 -37.7362 -37.7339 -37.7339 -37.7339 -37.7339 -13.3388 -13.3384 -13.3381 -13.3379 -12.2206 -12.2204 -12.2201 -12.2196 -12.0814 -12.0802 -12.0775 -12.0773 -12.0409 -12.0399 -12.0385 -12.0378 -1.1204 -1.1198 -1.1196 -1.1195 0.4792 0.4802 0.4814 0.4816 0.8036 0.8048 0.8049 0.8049 1.1907 1.1926 1.1944 1.1948 1.5446 1.5451 1.5493 1.5493 1.9629 1.9696 1.9698 1.9716 2.4035 2.4052 2.4071 2.4077 2.6246 2.6251 2.6258 2.6274 2.9137 2.9143 2.9161 2.9188 3.2313 3.2319 3.2321 3.2325 3.6184 3.6203 3.6214 3.6229 3.8815 3.8833 3.8853 3.8862 7.1987 7.1999 7.2005 7.2047 7.3014 7.3096 7.3122 7.3190 7.4687 7.4755 7.4836 7.4890 7.7425 7.7497 7.7703 7.7711 8.1448 8.1476 8.1523 8.1550 11.3091 11.3094 11.3106 11.3118 12.2935 12.2945 12.2972 12.2982 13.5629 13.5631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9935 0.9883 0.9826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1850-0.0000 ( 20746 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3739 -39.3739 -39.3738 -37.7391 -37.7391 -37.7368 -37.7368 -37.7333 -37.7333 -37.7311 -37.7311 -13.3972 -13.3971 -13.3168 -13.3168 -12.1511 -12.1508 -12.1371 -12.1368 -12.1254 -12.1245 -12.1066 -12.1065 -12.0710 -12.0698 -12.0363 -12.0361 -1.2235 -1.2233 -1.1575 -1.1574 0.3307 0.3309 0.4152 0.4162 0.7485 0.7494 0.9117 0.9121 1.0111 1.0120 1.1814 1.1835 1.7579 1.7587 1.8315 1.8350 1.9429 1.9431 2.0521 2.0528 2.2106 2.2130 2.2775 2.2781 2.7426 2.7442 2.7632 2.7641 2.7917 2.7928 2.8473 2.8490 3.4177 3.4182 3.4706 3.4726 3.6287 3.6289 3.6774 3.6779 3.8099 3.8113 3.8606 3.8641 7.1868 7.2012 7.2020 7.2139 7.3398 7.3403 7.3434 7.3448 7.6317 7.6388 7.6946 7.6964 7.7228 7.7248 7.7805 7.7839 8.0819 8.0891 8.1073 8.1111 10.4761 10.4786 11.4033 11.4047 12.4548 12.4576 12.5729 12.5792 12.8994 12.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1850 0.1973 ( 20732 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3739 -39.3738 -39.3738 -37.7382 -37.7382 -37.7360 -37.7360 -37.7341 -37.7341 -37.7319 -37.7319 -13.3732 -13.3730 -13.3149 -13.3146 -12.1941 -12.1932 -12.1666 -12.1663 -12.1172 -12.1161 -12.0919 -12.0913 -12.0581 -12.0570 -12.0374 -12.0366 -1.1809 -1.1805 -1.1329 -1.1322 0.4092 0.4102 0.4780 0.4790 0.7696 0.7703 0.8498 0.8505 1.0980 1.0998 1.2283 1.2314 1.6044 1.6052 1.6815 1.6824 1.9914 1.9970 2.0288 2.0329 2.2876 2.2928 2.3408 2.3443 2.6547 2.6582 2.7050 2.7079 2.8373 2.8432 2.9100 2.9144 3.3150 3.3181 3.3522 3.3561 3.5808 3.5819 3.6553 3.6565 3.8325 3.8351 3.8746 3.8771 7.1820 7.1929 7.2021 7.2104 7.3087 7.3149 7.3255 7.3290 7.5444 7.5606 7.5979 7.6134 7.7361 7.7484 7.7908 7.7977 8.1121 8.1180 8.1282 8.1325 10.7592 10.7622 11.7104 11.7131 12.1312 12.1335 12.6947 12.7005 13.0211 13.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4896 0.2270 0.0186 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1850-0.3946 ( 20742 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6322 -40.6322 -40.6322 -40.6322 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3739 -39.3738 -39.3738 -37.7362 -37.7362 -37.7362 -37.7362 -37.7339 -37.7339 -37.7339 -37.7339 -13.3311 -13.3307 -13.3303 -13.3301 -12.2148 -12.2143 -12.2072 -12.2070 -12.1023 -12.1012 -12.0819 -12.0817 -12.0542 -12.0538 -12.0419 -12.0406 -1.1233 -1.1228 -1.1220 -1.1218 0.4951 0.4951 0.5451 0.5456 0.8039 0.8043 0.8456 0.8460 1.1739 1.1752 1.2207 1.2268 1.4731 1.4771 1.5611 1.5665 1.9795 1.9855 1.9889 1.9926 2.3879 2.3897 2.4316 2.4323 2.6245 2.6279 2.6488 2.6520 2.8558 2.8611 2.9366 2.9381 3.1981 3.2005 3.2426 3.2452 3.5339 3.5341 3.5986 3.5993 3.8666 3.8677 3.8983 3.8986 7.1766 7.1862 7.1990 7.2020 7.2937 7.2988 7.3076 7.3149 7.4659 7.4707 7.4767 7.4843 7.7983 7.8046 7.8188 7.8198 8.1356 8.1418 8.1432 8.1485 11.3837 11.3853 11.4683 11.4705 12.2641 12.2678 12.4006 12.4022 13.1584 13.1601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9954 0.9929 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3699-0.0000 ( 20737 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3739 -39.3739 -39.3739 -37.7390 -37.7390 -37.7368 -37.7368 -37.7333 -37.7333 -37.7311 -37.7311 -13.3696 -13.3696 -13.3185 -13.3185 -12.1646 -12.1645 -12.1397 -12.1389 -12.1344 -12.1342 -12.1098 -12.1098 -12.0781 -12.0774 -12.0375 -12.0374 -1.2426 -1.2424 -1.1823 -1.1823 0.4586 0.4586 0.5053 0.5058 0.6597 0.6602 0.8520 0.8521 1.1178 1.1180 1.1633 1.1656 1.8434 1.8440 1.8872 1.8918 2.0653 2.0672 2.0813 2.0824 2.1461 2.1475 2.1535 2.1557 2.7341 2.7364 2.7580 2.7606 2.8000 2.8018 2.8460 2.8470 3.3496 3.3497 3.4363 3.4371 3.5477 3.5487 3.6104 3.6114 3.8267 3.8290 3.8514 3.8549 7.1622 7.1711 7.1749 7.1804 7.3359 7.3360 7.3404 7.3413 7.6661 7.6735 7.6784 7.6919 7.7610 7.7707 7.7781 7.7892 8.0771 8.0796 8.1137 8.1178 10.9372 10.9399 11.3424 11.3429 12.3129 12.3152 12.4424 12.4449 12.8607 12.8610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3699 0.1973 ( 20736 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3739 -39.3739 -39.3738 -37.7382 -37.7382 -37.7360 -37.7360 -37.7341 -37.7341 -37.7319 -37.7319 -13.3497 -13.3495 -13.3126 -13.3123 -12.1798 -12.1781 -12.1634 -12.1627 -12.1339 -12.1319 -12.1131 -12.1119 -12.0674 -12.0669 -12.0464 -12.0456 -1.1912 -1.1907 -1.1489 -1.1481 0.5020 0.5033 0.5512 0.5518 0.7213 0.7221 0.8560 0.8569 1.1644 1.1654 1.1940 1.1971 1.6684 1.6708 1.7499 1.7533 1.9629 1.9651 1.9998 2.0016 2.3206 2.3272 2.3443 2.3484 2.6411 2.6428 2.6752 2.6776 2.8458 2.8512 2.8942 2.8996 3.2640 3.2651 3.3210 3.3233 3.5038 3.5055 3.5942 3.5953 3.8339 3.8361 3.8709 3.8729 7.1706 7.1778 7.1872 7.1927 7.2984 7.3009 7.3141 7.3173 7.5331 7.5464 7.6000 7.6094 7.7875 7.7975 7.8561 7.8637 8.1001 8.1047 8.1264 8.1302 11.2012 11.2039 11.6343 11.6358 12.2380 12.2412 12.5456 12.5484 12.8544 12.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6884 0.4534 0.0159 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3699-0.3946 ( 20716 PWs) bands (ev): -70.8645 -70.8645 -70.8645 -70.8645 -40.6322 -40.6322 -40.6321 -40.6321 -39.4900 -39.4900 -39.4899 -39.4899 -39.3739 -39.3739 -39.3739 -39.3738 -37.7362 -37.7362 -37.7361 -37.7361 -37.7339 -37.7339 -37.7339 -37.7339 -13.3182 -13.3178 -13.3174 -13.3172 -12.1989 -12.1982 -12.1909 -12.1903 -12.1205 -12.1189 -12.1026 -12.1022 -12.0686 -12.0685 -12.0596 -12.0584 -1.1268 -1.1263 -1.1254 -1.1253 0.5536 0.5542 0.5782 0.5783 0.8329 0.8338 0.8811 0.8813 1.1939 1.1947 1.2181 1.2235 1.4978 1.5027 1.5885 1.5936 1.9569 1.9572 1.9621 1.9637 2.4578 2.4590 2.4826 2.4831 2.6042 2.6059 2.6238 2.6266 2.8238 2.8264 2.8794 2.8799 3.1763 3.1781 3.2131 3.2149 3.4760 3.4775 3.5231 3.5252 3.8697 3.8698 3.8898 3.8903 7.1782 7.1889 7.1957 7.1977 7.2792 7.2821 7.2899 7.2965 7.4581 7.4607 7.4633 7.4716 7.8809 7.8821 7.8886 7.8895 8.1212 8.1293 8.1298 8.1346 11.7256 11.7274 11.8189 11.8202 12.1791 12.1834 12.4063 12.4095 12.7155 12.7211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9978 0.9973 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.5439 ev ! total energy = -752.46216151 Ry Harris-Foulkes estimate = -752.46216151 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -418.56699910 Ry hartree contribution = 249.03221667 Ry xc contribution = -133.07442849 Ry ewald contribution = -449.85233074 Ry smearing contrib. (-TS) = -0.00061985 Ry convergence has been achieved in 24 iterations Writing output data file Li2MnSiO4.save init_run : 20.55s CPU 11.42s WALL ( 1 calls) electrons : 813.03s CPU 542.74s WALL ( 1 calls) Called by init_run: wfcinit : 18.85s CPU 10.42s WALL ( 1 calls) potinit : 0.44s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 650.20s CPU 456.47s WALL ( 24 calls) sum_band : 152.98s CPU 80.62s WALL ( 24 calls) v_of_rho : 0.46s CPU 0.24s WALL ( 25 calls) v_h : 0.02s CPU 0.02s WALL ( 25 calls) v_xc : 0.45s CPU 0.22s WALL ( 25 calls) newd : 8.90s CPU 5.17s WALL ( 25 calls) mix_rho : 0.61s CPU 0.31s WALL ( 24 calls) Called by c_bands: init_us_2 : 5.24s CPU 2.72s WALL ( 1323 calls) cegterg : 601.98s CPU 431.26s WALL ( 648 calls) Called by sum_band: sum_band:bec : 8.39s CPU 4.30s WALL ( 648 calls) addusdens : 4.34s CPU 2.92s WALL ( 24 calls) Called by *egterg: h_psi : 427.96s CPU 282.67s WALL ( 2277 calls) s_psi : 36.90s CPU 27.13s WALL ( 2277 calls) g_psi : 1.05s CPU 0.87s WALL ( 1602 calls) cdiaghg : 50.59s CPU 48.46s WALL ( 2250 calls) cegterg:over : 23.47s CPU 23.27s WALL ( 1602 calls) cegterg:upda : 27.78s CPU 22.78s WALL ( 1602 calls) cegterg:last : 8.43s CPU 8.44s WALL ( 648 calls) cdiaghg:chol : 2.60s CPU 2.91s WALL ( 2250 calls) cdiaghg:inve : 2.18s CPU 2.07s WALL ( 2250 calls) cdiaghg:para : 3.75s CPU 3.82s WALL ( 4500 calls) Called by h_psi: h_psi:vloc : 337.28s CPU 219.62s WALL ( 2277 calls) h_psi:vnl : 86.28s CPU 60.18s WALL ( 2277 calls) add_vuspsi : 42.24s CPU 29.71s WALL ( 2277 calls) General routines calbec : 73.44s CPU 45.45s WALL ( 2925 calls) fft : 1.04s CPU 0.52s WALL ( 471 calls) fftw : 405.66s CPU 251.71s WALL ( 917812 calls) Parallel routines fft_scatter : 161.43s CPU 105.79s WALL ( 918283 calls) PWSCF : 14m 4.56s CPU 9m27.97s WALL This run was terminated on: 4: 9:35 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=