[Wien] ERROR: negative position

[Gavin Abo]

What version of Wien2k are you using (cat $WIENROOT/VERSION)?  Maybe you 
are not using the latest 12.1 with the fix in SRC_symmetry described at 
http://www.wien2k.at/reg_user/updates/.

On 8/9/2012 2:05 AM, Mojtaba Zareii wrote:
> Hi dear Prof. Blaha
>
> I want to simulate the LaNi4.5Sn0.5H2.5 compound.
> To do this, first I created the Struct file (case.struct) for LaNi5
> compound and then used supercell prog to substitute Ni by Sn
> (sepercell 1*1*2).
>   Then I wanted to put hydrogen atoms into the lattice structure
> created from the previous stage. After putting H atoms at proper
> coordinates, I followed the "initialize stage" to wien2k program find
> proper space group. In this stage "x nn"   complains and creates new
> struct files. Accepted them and repeated this, until "nn" does not
> find any error.
> But in next stage, for  X Symmetry stage an error stop the program to
> be continued as follows:
> "ERROR: negative position in rstruc. Please report
> 0.004u 0.000s 0:00.00 0.0%	0+0k 0+0io 0pf+0w"
>
> I have before seen such error which is due to rounding errors some
> positions e.g. 0.500000001 Or 0.2499999999 when I used supercell prog,
> But I could not solve this problem for this compound (I did it for one
> atomic position as follows:   I changed x=0.13600000 and Y=0.27200000
> coordinates to X=0.135 and Y=0.27, but it did not solve the problem).
>
> Could you please help me to solve this problem?
> I have sent the struct files for  LaNi4.5Sn0.5H2.5 and LaNi5 compounds
> which are used during this simulation.
>
> Thank you
> Your Kindness will be appreciated in Advance
>
>
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