CP2K reads and writes the correct atomic coordinates

David T amazing... at gmail.com
Fri Mar 9 12:10:00 UTC 2018


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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