[Wien] The space group transformation from C1 to P1

[Jorissen Kevin]

In xcrysden, your attached struct file looked reasonable (I mean : no weird things; I don't have a clue as to what kaolinite should look like).
Running nn, the 34 inequivalent atoms are grouped into 17 classes of two equivalent atoms.  Then running sgroup, you will get the message 'unit cell size reduced', i.e., your struct is not really the smallest unit cell.  So we end up with a cell containing only 17 (inequivalent) atoms.
This is in fact normal when going from C to P, I think.
Accepting case.struct_nn, case.struct_sgroup and case.struct_st (and refreshing case.inst) I have no problem in lstart (some leakage : modify ecore or rmt's) or dstart.  I did not try scf but I'm pretty confident there will be no problem.
 
 
Here is a trick that could be useful for converting C to P lattice : run supercell, choose number of cells 1,1,1 (and of course 0 vacuum) and target lattice type P.  That should be faster and safer than adding atoms yourself.  Then let nn and sgroup reduce the P cell, as in our kaolinite example.
 
Kevin.
 
 
 
 

	-----Oorspronkelijk bericht----- 
	Van: Bing Zhou [mailto:umbingz at cc.UManitoba.CA] 
	Verzonden: wo 10/22/2003 6:33 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] The space group transformation from C1 to P1
	
	

	Dear all,
	
	I try to calculate the electronic properties for my mineral kaolinite with
	space group C1, there are 17 atoms in the unit cell. I transformed the
	original unit cell with space group C1 to P1 by adding another 17 atoms
	according to the following relation:
	
	0.5+x, 0.5+y, z
	
	However, I failed in running "init_lapw" again and again except one time,
	although I successed in running "init_lapw" during that time, I failed at
	"lapw1" in running "run_lapw". After "x nn", new case.struct was created,
	I tried both accepting and ignoring the new case.struct, neither worked.
	Only 17 atoms are listed in case.inst file in the both cases. After "x
	dstart", only a few lines (5-6 lines) were there.
	
	So I attach the case.struct with P1, could you please take a look, test
	it with "init_lapw" and help me out?
	
	
	Your help, comments and suggestions are highly appreciated, thank you in
	adavance!
	
	Best wishes!
	
	
	
	
	
	
	Bing Zhou
	Dept. of Geol. Sc.
	The Univ. of Manitoba
	Canada R3T 2N2
	Tel: (204)474-8395 

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