[Wien] ERROR: negative position
Kateryna Foyevtsova
foyevtsova at th.physik.uni-frankfurt.de
Fri Aug 10 12:08:37 CEST 2012
Thanks!
eventually, converting the structure to .cif file using Vesta and then
back with cif2struct plus running sgroup fixed the problem.
Was the error message due to the old way of listing structural data
being incompatible with wien2k expectations?
What does it mean: "negative position in rstruc"?
Bests,
Kateryna
On 10/08/12 11:56, Fecher, Gerhard wrote:
> Check beta
> check position of ATOM 3
>
> are these correct ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Kateryna Foyevtsova [foyevtsova at th.physik.uni-frankfurt.de]
> Gesendet: Freitag, 10. August 2012 10:33
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] ERROR: negative position
>
> Dear Gavin,
>
> I am also getting this message
>
> ERROR: negative position in rstruc. Please report
>
> for the structure I append below.
>
> Could you give a hint what is the problem and what should I fix to get
> rid of it? I am using version 12.1.
>
> Thanks!
>
> Kateryna Foyevtsova
>
>
> blebleble
> CXZ LATTICE,NONEQUIV.ATOMS: 6 12 C2/m
> MODE OF CALC=RELA unit=bohr
> 10.299379 11.320134 17.839048 90.000000 89.999999127.340625
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> Na1 NPT= 781 R0=0.00010000 RMT= 2.0900 Z: 11.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 2: X=0.50000002 Y=0.50000002 Z=0.66666667
> MULT= 2 ISPLIT= 8
> 2: X=0.49999998 Y=0.49999998 Z=0.33333333
> Na2 NPT= 781 R0=0.00010000 RMT= 2.0900 Z: 11.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 3: X=0.50000002 Y=0.50000002 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Na3 NPT= 781 R0=0.00010000 RMT= 2.0900 Z: 11.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 4: X=0.00000000 Y=0.00000000 Z=0.83333333
> MULT= 2 ISPLIT= 8
> 4: X=0.00000000 Y=0.00000000 Z=0.16666667
> Ir1 NPT= 781 R0=0.00000500 RMT= 2.0500 Z: 77.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 5: X=0.97333334 Y=0.21000000 Z=0.33333334
> MULT= 4 ISPLIT= 8
> 5: X=0.02666666 Y=0.79000000 Z=0.33333334
> 5: X=0.02666666 Y=0.79000000 Z=0.66666666
> 5: X=0.97333334 Y=0.21000000 Z=0.66666666
> O 1 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 6: X=0.47333333 Y=0.21000000 Z=0.50000000
> MULT= 2 ISPLIT= 8
> 6: X=0.52666667 Y=0.79000000 Z=0.50000000
> O 2 NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 4 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 2
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 3
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 4
>
>
>
>
> On 09/08/12 14:58, Gavin Abo wrote:
>> 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
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
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