[Wien] ERROR: negative position
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Aug 13 09:44:38 CEST 2012
I tried your "Before_Initialize.struct".
My nn complains 2 times, but finally makes all 17 atoms non-equivalent.
With this modified struct file, sgroup works fine and also symmetry works fine
There is no symmetry except identity, P1 symmetry).
Alternatively one can use your struct file and sgroup gives correctly P1 and
17 non-equivalent atoms. Accepting this and using it in symmetry gives no problems.
Am 09.08.2012 10:05, schrieb Mojtaba Zareii:
> 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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>
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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-------------- next part --------------
Title
H 17
RELA
9.779337 9.779337 15.775440 90.000000 90.000000120.000000
-1 0.00000000 0.00000000 0.00000000
1 8
La1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 57.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-2 0.00000000 0.00000000 0.50000000
1 8
La2 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 57.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-3 0.50000000 0.00000000 0.25000000
1 8
Ni3 NPT= 781 R0=0.00005000 RMT= 1.8200 Z: 28.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-4 0.50000000 0.50000000 0.25000000
1 8
Ni4 NPT= 781 R0=0.00005000 RMT= 1.8200 Z: 28.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-5 0.00000000 0.50000000 0.25000000
1 8
Ni5 NPT= 781 R0=0.00005000 RMT= 1.8200 Z: 28.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-6 0.50000000 0.00000000 0.75000000
1 8
Ni6 NPT= 781 R0=0.00005000 RMT= 1.8200 Z: 28.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-7 0.00000000 0.50000000 0.75000000
1 8
Ni7 NPT= 781 R0=0.00005000 RMT= 1.8200 Z: 28.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-8 0.66666667 0.33333333 0.00000000
1 8
Ni8 NPT= 781 R0=0.00005000 RMT= 1.8200 Z: 28.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-9 0.66666667 0.33333333 0.50000000
1 8
Ni9 NPT= 781 R0=0.00005000 RMT= 1.8200 Z: 28.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-10 0.33333333 0.66666667 0.00000000
1 8
Ni10 NPT= 781 R0=0.00005000 RMT= 1.8200 Z: 28.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-11 0.33333333 0.66666667 0.50000000
1 8
Ni11 NPT= 781 R0=0.00005000 RMT= 1.8200 Z: 28.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-12 0.50000000 0.50000000 0.75000000
1 8
Sn12 NPT= 781 R0=0.00001000 RMT= 2.2700 Z: 50.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-13 0.45500000 0.00000000 0.05850000
1 8
H 13 NPT= 781 R0=0.00010000 RMT= 0.9800 Z: 1.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-14 0.50000000 0.50000000 0.00000000
1 8
H 14 NPT= 781 R0=0.00010000 RMT= 0.9800 Z: 1.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-15 0.50000000 0.50000000 0.50000000
1 8
H 15 NPT= 781 R0=0.00010000 RMT= 0.9800 Z: 1.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-16 0.45500000 0.00000000 0.55850000
1 8
H 16 NPT= 781 R0=0.00010000 RMT= 0.9800 Z: 1.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-17 0.13600000 0.27200000 0.25000000
1 8
H 17 NPT= 781 R0=0.00010000 RMT= 0.9800 Z: 1.0
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0
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