some problems about doing cell opt for graphite

anyu... at gmail.com anyu... at gmail.com
Tue Dec 20 10:57:13 CET 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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