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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