CP2K reads and writes the correct atomic coordinates

[David T]

Dear Mat

thanks for answering. I attached the full input.

Best Regards
Davide

On Friday, 9 March 2018 12:32:56 UTC, Matt W wrote:
>
> Full input deck please.
>
> On Friday, March 9, 2018 at 12:10:00 PM UTC, David T wrote:
>>
>> Dear all
>>
>> I am experiencing some very strange problem using CP2k v5.1
>>
>> This is the xyz I put in the input:
>>
>>    
>>     &COORD
>>         Co         3.10867        4.97918        4.10300
>>         C          5.01242        5.33852        4.02464
>>         O          6.12001        5.54774        3.97904
>>         C          3.03978        4.92111        2.16635
>>         O          2.99967        4.88706        1.03949
>>         C          3.17750        5.03616        6.03969
>>         O          3.21753        5.06906        7.16659
>>         H          1.54325        4.68490        4.16741
>>     &END
>>
>> This is what CP2K reads and writes in the output:
>>
>>  Co         0.0160950570       11.2078020944        4.0719885297
>>   C         3.4670167381        5.1560899034        4.0134146454
>>   O         6.1012882958        5.4441242537        4.0661997577
>>   C         1.2629748230        8.4349412628        2.0423121577
>>   O        -0.9667191619       19.0654343689        0.5979795609
>>   C         2.4935029798        5.7739885277        6.2317402018
>>   O         1.8313194493        5.1044335466        9.6405816871
>>   H        -1.4880140591        4.6452140486        4.2099725360
>>
>>
>> What is going on?
>>
>> I am honestly lost. To me it seems some bug but I am sure it cannot be 
>> since it hasn't been reported yet.
>>
>> Thanks for helping 
>> Davide
>>
>
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