diff --git a/param/EurPhysJD_67_38_2013/Au.elm b/param/EurPhysJD_67_38_2013/Au.elm new file mode 100644 index 0000000..424c2b1 --- /dev/null +++ b/param/EurPhysJD_67_38_2013/Au.elm @@ -0,0 +1,15028 @@ +comment= +Wed Nov 25 11:07:40 2009 +Energy levels from DFT + +symbol=Au +epsilon_6s= -0.222837 +epsilon_6p= -0.032527 +epsilon_5d= -0.261806 +U= 0.233413 +FWHM= 5.691891 + + +u_6s= +0.000126582278481 0.00517519789668 +0.000127156756051 0.00519868487407 +0.000127733840815 0.00522224092923 +0.000128313544604 0.00524586635607 +0.000128895879305 0.00526956144923 +0.000129480856858 0.00529332650402 +0.000130068489258 0.0053171618165 +0.000130658788552 0.00534106768341 +0.000131251766845 0.00536504440223 +0.000131847436294 0.00538909227112 +0.000132445809113 0.00541321158901 +0.000133046897571 0.00543740265549 +0.000133650713993 0.00546166577093 +0.000134257270758 0.00548600123637 +0.000134866580305 0.00551040935361 +0.000135478655125 0.00553489042516 +0.000136093507769 0.00555944475428 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b/param/EurPhysJD_67_38_2013/Au_H.par @@ -0,0 +1,330 @@ +slako_comment= +Au xc=PW92 charge=0.0 conf:frauenheim r0=4.755 +H xc=PW92 charge=0.0 conf:frauenheim r0=1.084 +Wed Nov 25 11:45:53 2009 + + +Au_H_table= +1.000000e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. -2.019983e-02 0. 0. 0. 0. 0. 0. 0. 0. 0. -7.679372e-02 +2.505051e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. -1.300784e-02 0. 0. 0. 0. 0. 0. 0. 0. 0. -8.409018e-02 +4.010101e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. -2.879065e-02 0. 0. 0. 0. 0. 0. 0. 0. 0. -9.727181e-02 +5.515152e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. -5.171512e-02 0. 0. 0. 0. 0. 0. 0. 0. 0. -1.164581e-01 +7.020202e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. -4.595747e-02 0. 0. 0. 0. 0. 0. 0. 0. 0. -1.417592e-01 +8.525253e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. -1.022931e-02 0. 0. 0. 0. 0. 0. 0. 0. 0. -1.718192e-01 +1.003030e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. 4.221900e-02 0. 0. 0. 0. 0. 0. 0. 0. 0. -2.043158e-01 +1.153535e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. 9.801029e-02 0. 0. 0. 0. 0. 0. 0. 0. 0. -2.364898e-01 +1.304040e+00 0. 0. 0. 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b/param/EurPhysJD_67_38_2013/H_H.par @@ -0,0 +1,175 @@ +slako_comment= +H xc=PW92 charge=0.0 conf:frauenheim r0=1.084 +Wed Nov 25 10:59:34 2009 + + +H_H_table= +1.000000e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. -7.620376e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. 9.951491e-01 +2.816327e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. -7.190855e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. 9.626818e-01 +4.632653e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. -6.575602e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. 9.032268e-01 +6.448980e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. -5.908961e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. 8.228702e-01 +8.265306e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. -5.257997e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. 7.288117e-01 +1.008163e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. -4.649009e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. 6.282203e-01 +1.189796e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. -4.086326e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. 5.274475e-01 +1.371429e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. -3.565777e-01 0. 0. 0. 0. 0. 0. 0. 0. 0. 4.317106e-01 +1.553061e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. -3.081648e-01 0. 0. 0. 0. 0. 0. 0. 0. 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0. -3.156437e-08 0. 0. 0. 0. 0. 0. 0. 0. 0. 2.814733e-09 +7.546939e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. -1.247547e-08 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.061791e-09 +7.728571e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. -4.797597e-09 0. 0. 0. 0. 0. 0. 0. 0. 0. 3.902341e-10 +7.910204e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. -1.764502e-09 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.373287e-10 +8.091837e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. -6.246357e-10 0. 0. 0. 0. 0. 0. 0. 0. 0. 4.658545e-11 +8.273469e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. -2.062983e-10 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.476339e-11 +8.455102e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. -6.380671e-11 0. 0. 0. 0. 0. 0. 0. 0. 0. 4.382912e-12 +8.636735e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. -1.846042e-11 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.217674e-12 +8.818367e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. -4.532916e-12 0. 0. 0. 0. 0. 0. 0. 0. 0. 2.876634e-13 +9.000000e+00 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. + + + +repulsion_fitting_comment= +Repulsive potential generated by fitting function 'fit_smoothing_spline' +The systems used to produce this fit: +parameters r_cut = 0.9350, s = 10.0000, k = 3 + + +repulsion_comment= +Wed Nov 25 13:17:33 2009 + + +fitting= + + +repulsion= +0.18897259582 1.65607386295 +0.204911193548 1.58660612725 +0.220849791277 1.5194819252 +0.236788389005 1.45464564694 +0.252726986733 1.39204236655 +0.268665584461 1.33161784204 +0.28460418219 1.27331851536 +0.300542779918 1.21709151303 +0.316481377646 1.16288464611 +0.332419975374 1.11064640964 +0.348358573103 1.06032598257 +0.364297170831 1.01187322777 +0.380235768559 0.965238692053 +0.396174366287 0.920373606153 +0.412112964016 0.87722988473 +0.428051561744 0.835760126368 +0.443990159472 0.795917613914 +0.4599287572 0.757656314988 +0.475867354929 0.720930881273 +0.491805952657 0.685696648377 +0.507744550385 0.651909635836 +0.523683148113 0.619526547114 +0.539621745842 0.5885047696 +0.55556034357 0.55880237461 +0.571498941298 0.530378117387 +0.587437539026 0.503191437212 +0.603376136755 0.477202458125 +0.619314734483 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