The problem is because you have to check the generated inputs.
The symmetry detection programs are confused when they read:
10.299379 11.320134 17.839048 90.000000 89.999999 127.340625
Is an angle beta=89.999999 = 90 degrees (then it is a monoclinic
symmetry), or is it triklin ??? (but there is no triclinic CXZ lattice ??? )
Also some positions read as 0.5000000002 == 0.5 ??? or not
Z=0.33333334 == 1/3 ?? or not
Sometimes one has to fix rounding errors by hand which where generated
by some utilities...
Am 10.08.2012 12:08, schrieb Kateryna Foyevtsova:
> 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
>>>
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> _______________________________________________
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>
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>
--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------
