Hello
I attached the data file which contain pure Si relaxed,
how to fix this problem which came after oxygen mass line
Best regards
data.Si (87.3 KB)
in.comb.Si (893 Bytes)
Hello
I attached the data file which contain pure Si relaxed,
ok. this confirms my guess. your data file needs to be modified to
accommodate the oxygen atom type.
how to fix this problem which came after oxygen mass line
i've already explained the basic problem in my previous response.
details about the data file format are in the documentation of the
read_data command.
axel.