Number form in SUBSYS

[eft rsd]

Hi Conrad,

I have been using it for a couple of months now, still I'd appreciate it a 
lot if you please tested the file just to double check :)

The file attached is just a block of my system, containing 300 atoms.

Looking forward to your reply

Thanks 
eft rsd

On Thursday, March 10, 2016 at 4:20:35 PM UTC, Conrad wrote:
>
> Hi eftrsd,
>
> In other parts of the input, either decimal or scientific notation is 
> parsed fine. I wouldn't imagine this would be any different.
>
> The thing to do, of course, would be test a subset of your xyz data.
>
> Have you used CP2K yet, or are you looking around for a new DFT package to 
> replace the one that isn't working as expected?
>
> If you aren't yet using CP2K, post a representative sample of your 
> coordinates and I can test it for you.
>
>
> Hope that is closer to an answer.
>
> Best wishes,
> Conrad
>
>
>
> On Thursday, March 10, 2016 at 3:43:57 PM UTC, eft rsd wrote:
>>
>> Hi Conrad and thanks for replying..
>>
>> I have a vast system whose xyz atom coordinates are in mixed scientific 
>> form and decimal floating point form, and my questions is whether there 
>> would be any problem with CP2K reading them.. I actually have had this 
>> problem previously with another DFT engine which either couldn't read the 
>> numbers or rounded them randomly.. 
>>
>> eftrsd
>>    
>>
>> On Thursday, March 10, 2016 at 3:03:53 PM UTC, Conrad wrote:
>>>
>>>
>>>
>>> On Thursday, March 10, 2016 at 11:05:03 AM UTC, eft rsd wrote:
>>>>
>>>> Can CP2K read XYZ coordinates in variant number forms?  
>>>>
>>>
>>> Hi eft rsd,
>>>
>>> What is it that you need to do? Specify alternative units?
>>>
>>> The available units in CP2K are available here: 
>>> https://manual.cp2k.org/trunk/units.html 
>>>
>>> Best wishes,
>>> Conrad
>>>
>>>
>>>
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