[CP2K-user] [CP2K:20599] format of Wannier centers file

Emma Rossi emma.rossi.1 at studenti.unipd.it
Thu Aug 22 09:34:00 UTC 2024


Dear all,

I computed the Wannier Centers (WC) and I got a xyz file containing 5 
columns for each WC as shown in the following lines

   452
1_20000
X     -0.42380873     -0.89080751     -3.19303921      1.14352077
X      5.89129512      6.25847329      1.77623246      0.91650355
X      2.18044414      2.70678691     -0.92636313      0.96669273
X     -2.81436715      2.59660544     -6.24644016      1.09644652
X     -1.71083514     -3.52014010     -6.03784903      0.93483095
X      7.12129735     -3.87714353      3.94959155      1.09274803
X      2.19285697      5.42933676     -0.79112703      0.91403262
X      4.74341051     -1.16132073      2.62623497      0.96888246

X indicates the WC and the following three colums should be the WC 
coordinates. 
What does the last column correspond to?

Thanks in advance to anyone who can help me.

Best regards,
Emma Rossi

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