forked from materialsproject/pymatgen
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xmu.dat
123 lines (123 loc) · 7.9 KB
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xmu.dat
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# # Source: FEFF 9.6
# # Structure
# # Reduced
# # space
# # abc:
# # angles:
# # sites:
# # POT SCF 30 6.0000 0, core-hole, AFOLP (folp(0)= 1.150)
# # Abs Z= 8 Rmt= 0.974 Rnm= 1.049 K shell
# # Pot 1 Z=27 Rmt= 1.314 Rnm= 1.432
# # Pot 2 Z= 8 Rmt= 0.994 Rnm= 1.087
# # Gam_ch=1.559E-01 H-L exch Vi= 0.000E+00 Vr= 0.000E+00
# # Mu=-1.143E+01 kf=2.094E+00 Vint=-1.870E+01 Rs_int= 1.732
# FMS rfms= 8.5000
# # PATH Rmax=-1.000, Keep_limit= 0.00, Heap_limit 0.00 Pwcrit= 2.50%
# S02=0.999 Temp= 0.00 Debye_temp= 0.00 Global_sig2= 0.00000
# Energy zero shift, vr, vi 0.00000E+00 0.00000E+00
# Curved wave amplitude ratio filter 4.000%
# file sig2 tot cw amp ratio deg nlegs reff inp sig2
# 0/ 0 paths used
# xsedge+ 50, used to normalize mu 4.6001E-03
# -----------------------------------------------------------------------
# omega e k mu mu0 chi @#
531.096 -13.868 -0.800 2.49719E-02 1.35294E-02 1.14425E-02
531.559 -13.405 -0.720 3.25855E-02 1.68388E-02 1.57466E-02
531.974 -12.990 -0.640 4.43872E-02 2.14984E-02 2.28888E-02
532.339 -12.625 -0.560 6.37106E-02 2.83381E-02 3.53724E-02
532.656 -12.308 -0.480 9.74993E-02 3.89273E-02 5.85720E-02
532.925 -12.039 -0.400 1.61539E-01 5.65103E-02 1.05029E-01
533.144 -11.820 -0.320 2.95759E-01 8.86009E-02 2.07158E-01
533.315 -11.649 -0.240 6.13537E-01 1.55010E-01 4.58527E-01
533.334 -11.630 -0.229 6.84814E-01 1.69027E-01 5.15787E-01
533.434 -11.530 -0.162 1.40579E+00 3.03492E-01 1.10230E+00
533.534 -11.430 0.000 3.83063E+00 7.25041E-01 3.10559E+00
533.634 -11.330 0.162 5.94966E+00 1.14453E+00 4.80512E+00
533.734 -11.230 0.229 5.68907E+00 1.27513E+00 4.41394E+00
533.834 -11.130 0.281 4.58494E+00 1.32490E+00 3.26004E+00
533.934 -11.030 0.324 3.76594E+00 1.34868E+00 2.41727E+00
534.028 -10.936 0.360 3.34276E+00 1.36074E+00 1.98202E+00
534.144 -10.820 0.400 2.82457E+00 1.36871E+00 1.45586E+00
534.272 -10.692 0.440 2.15972E+00 1.37269E+00 7.87026E-01
534.412 -10.552 0.480 1.81077E+00 1.37379E+00 4.36981E-01
534.564 -10.400 0.520 1.96761E+00 1.37275E+00 5.94862E-01
534.729 -10.235 0.560 1.55813E+00 1.37008E+00 1.88051E-01
534.906 -10.058 0.600 7.47482E-01 1.36616E+00 -6.18677E-01
535.095 -9.869 0.640 5.59026E-01 1.36124E+00 -8.02214E-01
535.296 -9.668 0.680 5.17863E-01 1.35552E+00 -8.37658E-01
535.509 -9.455 0.720 5.22517E-01 1.34917E+00 -8.26657E-01
535.735 -9.229 0.760 5.53969E-01 1.34233E+00 -7.88356E-01
535.973 -8.991 0.800 6.22768E-01 1.33507E+00 -7.12300E-01
536.222 -8.741 0.840 7.57508E-01 1.32749E+00 -5.69985E-01
536.485 -8.479 0.880 9.76672E-01 1.31968E+00 -3.43008E-01
536.759 -8.205 0.920 1.23005E+00 1.31170E+00 -8.16482E-02
537.045 -7.918 0.960 1.41140E+00 1.30358E+00 1.07820E-01
537.344 -7.620 1.000 1.50145E+00 1.29541E+00 2.06042E-01
537.655 -7.309 1.040 1.47698E+00 1.28719E+00 1.89791E-01
537.978 -6.986 1.080 1.43599E+00 1.27898E+00 1.57018E-01
538.313 -6.651 1.120 1.54074E+00 1.27081E+00 2.69930E-01
538.661 -6.303 1.160 1.61148E+00 1.26270E+00 3.48781E-01
539.020 -5.943 1.200 1.59061E+00 1.25468E+00 3.35931E-01
539.392 -5.572 1.240 1.57636E+00 1.24678E+00 3.29577E-01
539.776 -5.187 1.280 1.71046E+00 1.23900E+00 4.71466E-01
540.173 -4.791 1.320 2.19160E+00 1.23137E+00 9.60230E-01
540.581 -4.383 1.360 2.78141E+00 1.22390E+00 1.55752E+00
541.002 -3.962 1.400 2.87971E+00 1.21660E+00 1.66311E+00
541.434 -3.529 1.440 2.28165E+00 1.20947E+00 1.07218E+00
541.880 -3.084 1.480 1.48586E+00 1.20254E+00 2.83324E-01
542.337 -2.627 1.520 1.19480E+00 1.19579E+00 -9.88828E-04
542.806 -2.158 1.560 1.49308E+00 1.18925E+00 3.03834E-01
543.288 -1.676 1.600 2.14775E+00 1.18289E+00 9.64857E-01
543.781 -1.182 1.640 2.08674E+00 1.17674E+00 9.10001E-01
544.287 -0.676 1.680 1.54916E+00 1.17078E+00 3.78372E-01
544.806 -0.158 1.720 1.20272E+00 1.16503E+00 3.76893E-02
545.336 0.372 1.760 1.00515E+00 1.15947E+00 -1.54326E-01
545.878 0.915 1.800 9.32367E-01 1.15412E+00 -2.21756E-01
546.433 1.469 1.840 9.50184E-01 1.14895E+00 -1.98768E-01
547.000 2.036 1.880 8.86947E-01 1.14398E+00 -2.57028E-01
547.579 2.615 1.920 7.90712E-01 1.13919E+00 -3.48480E-01
548.171 3.207 1.960 7.54141E-01 1.13457E+00 -3.80430E-01
548.774 3.810 2.000 7.38079E-01 1.13013E+00 -3.92047E-01
549.390 4.426 2.040 7.02757E-01 1.12584E+00 -4.23085E-01
550.018 5.054 2.080 6.53168E-01 1.12173E+00 -4.68566E-01
550.658 5.694 2.120 6.32525E-01 1.11777E+00 -4.85242E-01
551.310 6.346 2.160 6.60510E-01 1.11394E+00 -4.53431E-01
551.974 7.011 2.200 7.31774E-01 1.11027E+00 -3.78498E-01
552.651 7.687 2.240 8.25756E-01 1.10671E+00 -2.80952E-01
553.340 8.376 2.280 9.55275E-01 1.10328E+00 -1.48004E-01
554.041 9.077 2.320 1.12705E+00 1.09996E+00 2.70939E-02
554.754 9.790 2.360 1.26237E+00 1.09675E+00 1.65624E-01
555.480 10.516 2.400 1.38684E+00 1.09362E+00 2.93214E-01
556.217 11.253 2.440 1.41072E+00 1.09058E+00 3.20139E-01
556.967 12.003 2.480 1.32348E+00 1.08761E+00 2.35866E-01
557.729 12.765 2.520 1.25872E+00 1.08472E+00 1.74002E-01
558.503 13.539 2.560 1.26923E+00 1.08189E+00 1.87337E-01
559.290 14.326 2.600 1.36333E+00 1.07910E+00 2.84228E-01
560.088 15.124 2.640 1.47875E+00 1.07635E+00 4.02399E-01
560.899 15.935 2.680 1.45204E+00 1.07364E+00 3.78405E-01
561.722 16.758 2.720 1.30809E+00 1.07094E+00 2.37146E-01
562.557 17.593 2.760 1.18097E+00 1.06826E+00 1.12714E-01
563.404 18.441 2.800 1.12359E+00 1.06558E+00 5.80098E-02
564.264 19.300 2.840 1.03284E+00 1.06289E+00 -3.00529E-02
565.136 20.172 2.880 9.15050E-01 1.06018E+00 -1.45130E-01
566.020 21.056 2.920 8.62084E-01 1.05746E+00 -1.95379E-01
566.916 21.952 2.960 8.72024E-01 1.05472E+00 -1.82697E-01
567.824 22.860 3.000 9.18001E-01 1.05193E+00 -1.33933E-01
568.744 23.781 3.040 9.66670E-01 1.04910E+00 -8.24320E-02
569.677 24.713 3.080 9.97535E-01 1.04620E+00 -4.86695E-02
570.622 25.658 3.120 1.00830E+00 1.04328E+00 -3.49755E-02
571.579 26.615 3.160 1.00924E+00 1.04026E+00 -3.10229E-02
572.548 27.584 3.200 1.01673E+00 1.03718E+00 -2.04492E-02
573.530 28.566 3.240 1.03185E+00 1.03402E+00 -2.16261E-03
574.523 29.560 3.280 1.03260E+00 1.03078E+00 1.82356E-03
575.529 30.565 3.320 1.00087E+00 1.02746E+00 -2.65871E-02
576.547 31.583 3.360 9.51383E-01 1.02405E+00 -7.26627E-02
577.578 32.614 3.400 9.14909E-01 1.02055E+00 -1.05636E-01
578.620 33.656 3.440 9.02982E-01 1.01694E+00 -1.13956E-01
579.675 34.711 3.480 9.05099E-01 1.01322E+00 -1.08125E-01
580.741 35.777 3.520 9.07730E-01 1.00942E+00 -1.01692E-01
581.820 36.856 3.560 9.07372E-01 1.00551E+00 -9.81426E-02
582.912 37.948 3.600 9.12604E-01 1.00151E+00 -8.89010E-02
584.015 39.051 3.640 9.40533E-01 9.97415E-01 -5.68819E-02
585.130 40.167 3.680 1.00632E+00 9.93224E-01 1.30957E-02
586.258 41.294 3.720 1.09757E+00 9.89022E-01 1.08551E-01