[Wien] "SPHBES"_Error

[Jorissen Kevin]

As you may have found out yourself (eg. by doing grep SPHBES $WIENROOT/SRC_lapw1/*.f*) you get a crash in the routine sphbes, which  (not surprisingly) calculates an array of spherical bessel functions.  Your crash happens because x (the argument for the bessel functions) is greater than some compilation constant (FFT = 15.0).
I don't know how this routine functions, and cannot tell what x and FFT are, but, as I cannot recall seeing this error before, I recommend checking your input again.  Especially when changing the volume, it may be that the initial settings of case.in1 are no longer suitable (if the program got that far, you'll see some hints in case.scf1 and case.output1).  Are you using the -in1new functionality?  This may be necessary when changing the size of the system!
 
Kevin.
 
 

	-----Oorspronkelijk bericht----- 
	Van: farzad ahmadian [mailto:mv_farzad at yahoo.com] 
	Verzonden: zo 6/27/2004 11:11 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] "SPHBES"_Error
	
	
	I am running the "Optimize" for the different Volumes and impact with "SPHBES"_Error 
	 
	in the LAPW1.
	 
	please help to me for solution this problem.
	 
	thanks.

	
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