Number form in SUBSYS

[Conrad]

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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