[Wien] Bader surface

[Jorissen Kevin]

If you read the notes proved by JD Fuhr and JO Sofo, you will find the answer to  your question.
Case.surf contains first three lines repeating your input (which atom, which mesh did you specify), and then a lot of lines, each containing the spherical coordinates (theta,phi,r) of a point of the bader surface and a weight that you need not bother about if  you just want the surface.
To plot the surface, you may have to convert the coordinates to a cartesian system first (that's what I did), but maybe XCrysden  can read the case.surf right away?
 
kind regards, and good luck,
 
Kevin Jorissen.
 

	-----Original Message----- 
	From: Vasili Kochin [mailto:kotbasilio00 at yahoo.com] 
	Sent: Mon 8/4/2003 11:33 AM 
	To: wien at zeus.theochem.tuwien.ac.at 
	Cc: 
	Subject: [Wien] Bader surface
	
	

	 Dear Wien users
	could please somebody tell me how do I get the Bader surface?
	I run x aim -c   and 
	in the case.surf I find:
	 9   8.1663920000   3.4545129655   9.1845638380
	 10   0.0000000000   3.1415926536
	 10  -0.7853981634   2.3561944902
	  0.22894430 -0.74441063  0.17351563E+01 -0.69822967E-02
	  0.22894430 -0.57344020  0.20792188E+01 -0.15651607E-01
	  0.22894430 -0.28181589  0.16962500E+01 -0.22944280E-01
	  0.22894430  0.10462227  0.15751562E+01 -0.28199523E-01
	  0.22894430  0.55154690  0.15341406E+01 -0.30949396E-01
	  0.22894430  1.01924943  0.15267187E+01 -0.30949396E-01
	
	what is the meaning of these numbers?
	 
	 in the case.outputaim:
	:POSOUT   0.891637E+01  0.363356E+01  0.104710E+02
	:STEP    9 r=  1.52551875 iat=   9 ipos= 172 time(sec)=   0.24000 nstep=   1
	:POSINIT   0.892789E+01  0.353447E+01  0.105049E+02
	 r < rmin r=   1.500786819968286      iat=           9 ipos=         172
	:POSOUT   0.891685E+01  0.363364E+01  0.104718E+02
	:STEP   10 r=  1.52630000 iat=   9 ipos= 172 time(sec)=   0.23000 nstep=   1
	:RSUR   0.52551966  0.10462227  0.15266906E+01 -0.63212417E-01   28.0100
	:RSUR   0.52551966  0.55154690  0.15220891E+01 -0.69376567E-01    0.0000
	:RSUR   0.52551966  1.01924943  0.15224798E+01 -0.69376567E-01    0.0000
	:RSUR   0.52551966  1.46617406  0.15220891E+01 -0.63212417E-01    0.0000
	:RSUR   0.52551966  1.85261222  0.15224798E+01 -0.51432195E-01    0.0000
	 
	what does this mean?
	 
	thanks a.lot for the answers
	Vasili

	
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