[Wien] plane wave exhausted error

[Peter Blaha]

Edit your cif file   and change

S1 S2- 2 d 0.3333 0.6667 0.25(2) 1. 0 d

to

S1 S2- 2 d 0.33333333 0.66666667 0.25(2) 1. 0 d

PS: cif2struct has already an automatic fix for inaccurate positions for 
hexagonal symmetry, but not yet for trigonal cases. The next version of 
cif2struct will have it.

On 1/24/20 12:54 PM, shamik chakrabarti wrote:
> Dear Wien2k users,
>                                  We are trying to simulate the 
> properties of SnS2. We have created a struct file from cif file of SnS2 
> and then have modified the structure according to rietveld refinement. 
> However we are getting error "plane wave exhausted" due to the wrong 
> struct file created during initialization. I am sending both the cif 
> file and the modified struct files herewith this mail for your reference.
> 
> We are getting this wrong struct file during "save structure".
> 
> Please convey us what we are supposed to do. Thanks in advance.
> 
> with regards,
> 
> 
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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