some problems about doing cell opt for graphite
anyu... at gmail.com
anyu... at gmail.com
Tue Dec 20 09:57:13 UTC 2016
Dear all,
Recently I tried to do the cell_opt for the 2X2X2 graphite, but the output
file always showed that" An invalid set of cell vectors was specified. The
determinant det(h) is too small ". Could anyone tell me the reasons for
this? The attachments are my input and output files.Thanks very much for
all your help.
Best regards,
Yun
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