[Wien] ERROR: negative position

Fri Aug 10 11:56:24 CEST 2012

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]&quot; im Auftrag von &quot;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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