[Pw_forum] PRoblem in reporting the Relaxed coordinates

[Lorenzo Paulatto]

The final coordinates along x and y of that atom are larger or equal to 100, 
which cause them to be misprinted as ******. It is the first time I see this 
problem occur, and even when entering the coordinates in bohr units it would 
take a huge unit cell to obtain this kind of problem with a sensible input.

You did not give us you input, which is bad practice when asking for help, so 
I can only make reasonable guess; I think one of the following has happened:

1. your unit cell in in fact huge
2. your initials positions are no reasonable
3. your value of celldm(1) is, for some reason, tiny
 
There is a work around to have larger atomic coordinates printed, but this 
won't solve the real problem with your calculation!

HTH

On Saturday, April 09, 2016 07:22:39 PM meysam pazoki wrote:
> Dear Quantum Espresso Users!
> 
> My relaxation calculation(relax) is finished successfully,
> But, I cant read the relaxed coordinates for one the atoms in the scf.out
> file. It appears like this in the output file:
> Ti  *******   ********  22.345
> CAn you comment on that how can i have the relaxed coordinates for this
> atom?
> I have a constraint for this atom.
> 
> My Best Regards
> /Meysam

-- 
Dr. Lorenzo Paulatto
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