[Wien] Inst file for Platinum

[Jorissen Kevin]

The inst-file does not distinguish between electrons.  It simply tells lstart that Pt can be made by taking Xe and adding 4f, 5d, 6s electrons as described in the file.
Lstart separates core electrons on the one hand and semicore+valence electron on the other hand not by looking at case.inst, but by comparing their energy to the energy that you give as input to lstart (-6 Ry by default).  From your case.outputst, it is clear that both 5P and 4f will be taken as semicore/valence electrons (provided that your input energy was -6 or lower).  If the energy of 5s is lower than -6 Ry and you want to treat it as a semicore electron (maybe core charge leakage forces you to do so), just decrease the separation energy to -7 Ry or even lower.
The case.inst has to be edited only when you want to set up specific magnetic configurations (eg., AFM).  Not for regular calculations.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: M. Todorova [mailto:todorova at fhi-berlin.mpg.de] 
	Verzonden: wo 10/15/2003 1:59 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] Inst file for Platinum
	
	

	Dear all,
	
	I am trying to set up a calculation for Platinum. I think that the 4f,
	5s and 5p electrons should be treated as semi-core and the 5d and 6s as
	valence, but Wien2k suggests the following inst.file:
	Pt
	Xe 5 5
	4, 3,3.0  N
	4, 3,3.0  N
	4,-4,4.0  N
	4,-4,4.0  N
	5, 2,2.0  N
	5, 2,2.0  N
	5,-3,3.0  N
	5,-3,2.0  N
	6,-1,1.0  N
	6,-1,0.0  N
	****
	****         END of input (instgen_lapw),
	
	which means that only the 4f are treated as semi-core. On the other hand
	the energies in case.outputst indicate, that the 4f are lower lying in
	energy as compared to the 5p states:
	
	  5P*     1.000    -4.9230984E+00     2.2468417E+00   
	1.2157901E+00     1.0363470E+00     1.3025690E+00
	  5P*     1.000    -4.8868745E+00     2.2228947E+00   
	1.2103670E+00     1.0341972E+00     1.3054956E+00
	  5P      2.000    -3.8299935E+00     3.3108442E+00   
	1.4672124E+00     1.1375042E+00     1.1645495E+00     1.7399223E+02
	  5P      2.000    -3.7873160E+00     3.2655427E+00   
	1.4586412E+00     1.1344052E+00     1.1678740E+00     1.7515989E+02
	  4F*     3.000    -5.2687133E+00     2.1645240E-01   
	3.2057028E-01     5.1279974E-01     2.4067443E+00     2.7932662E+01
	  4F*     3.000    -5.2610042E+00     2.1500930E-01   
	3.1990671E-01     5.1239529E-01     2.4078179E+00     2.7954968E+01
	  4F      4.000    -5.0150060E+00     2.3014092E-01   
	3.2999993E-01     5.2015139E-01     2.3723194E+00     2.6552558E+01
	  4F      4.000    -5.0070734E+00     2.2849216E-01   
	3.2926367E-01     5.1970844E-01     2.3734653E+00     2.6575538E+01
	
	Probably some of you are doing calculations for Platinum. I will be
	gratefut for suggestions about the best way to set up an inst file.
	
	Best regards,
	Mira
	
	------------------------------------------------------------------
	Mira Todorova                           todorova at fhi-berlin.mpg.de
	Fritz-Haber-Institut, Abt. Theorie      Phone:  +49 30 8413 4808
	Faradayweg 4-6                          FAX:    +49 30 8413 4701
	D-14195 Berlin (Germany)                www.fhi-berlin.mpg.de/th
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