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<div class="moz-cite-prefix">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
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a>.<br>
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On 8/9/2012 2:05 AM, Mojtaba Zareii wrote:<br>
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cite="mid:CADWzr5XB=YHbzwd7N9+fO7U8uA0uONcFL=N6y-E-fzOycbFD5g@mail.gmail.com"
type="cite">
<pre wrap="">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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