[Wien] cohesive energy

[Jorissen Kevin]

There is an error in case.struct.
Open your structure in w2web, and see where the mistake is (atom specified more than once, RMT set to zero ...)
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: strutza at bgumail.bgu.ac.il [mailto:strutza at bgumail.bgu.ac.il] 
	Verzonden: wo 11/26/2003 5:14 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] cohesive energy
	
	

	Hello Wien2k users,
	
	
	
	Following the explanation in the FAQ, regarding cohesive energy. I get an error, here is the case.outputnn :
	
	
	
	Fe                                                                         
	
	F                            1
	
	             RELA
	
	 29.479739 29.479739 29.479739 90.000000 90.000000 90.000000
	
	       1    0.00000000   0.00000000   0.00000000
	
	                1
	
	Fe         NPT=  781  R0=0.00010000 RMT=    2.2000   Z: 26.0
	
	                     1.0000000 0.0000000 0.0000000
	
	                     0.0000000 1.0000000 0.0000000
	
	                     0.0000000 0.0000000 1.0000000  Bravais Matrix:
	
	        0.00000        0.50000        0.50000
	
	        0.50000        0.00000        0.50000
	
	        0.50000        0.50000        0.00000
	
	
	
	 ATOM:  1  EQUIV.  1  Fe         AT   0.00000   0.00000   0.00000
	
	
	
	   ERROR !!!!!!!!!!!!!!!
	
	 RMT(  1)=2.20000 AND RMT(  0)=0.00000
	
	 SUMS TO 2.20000 GT NNN-DIST= 0.00000
	
	
	
	
	
	SHELL STRUCTURE for all ATOMS:
	
	ATOM  | DISTANCE   #of NEIGHBORS   Z |
	
	  1 |
	
	
	
	
	
	LISTING of INDEX of all EQUIVALENT ATOMS:
	
	
	
	 ATOM:   1 and ATOM:   1 are equivalent
	
	
	
	
	
	 ATOM KIND:   1  OLD and NEW MULTIPLICITY:     1   1
	
	
	
	I don't know what the problem is.
	
	And I don't understand way SUM is not equal to RMT*2.
	
	Please advice.
	
	
	
	Regards,
	
	Angelica.
	
	
	
	
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