This seems to be a simple error, overlapping spheres, you have RMT=2.5
De: Wien en nombre de Aamir Shafique
Enviado: miércoles, 31 de julio de 2019 08:41 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] wien2k error during initialization
Dear wien2k
Dear wien2k users,
Hope you are doing well. I am trying to initialize the uniaxial strained
structure but I got the following error:
NN ENDS
0.130u 0.003s 0:01.09 11.9% 0+0k 0+144io 0pf+0w
-> check in 01.outputnn for overlapping spheres,
coordination and nearest neighbor distances
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