[CP2K-user] [CP2K:20602] format of Wannier centers file

[Jürg Hutter]

Hi

that last column would be the spread (2nd moment) of the Wannier function.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Emma Rossi <emma.rossi.1 at studenti.unipd.it>
Sent: Thursday, August 22, 2024 11:34 AM
To: cp2k
Subject: [CP2K:20599] format of Wannier centers file

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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