[Wien] ERROR: negative position
gsabo at crimson.ua.edu
Thu Aug 9 14:58:09 CEST 2012
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
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
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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