nlu at mail.ustc.edu.cn wrote: > > Sincerely thanks to Davide for your explaination. I would hope your further > investigation. > > Best wishes. > Ning Lu > Change your input to:
celldm(1) = 18.89725989
CELL_PARAMETERS
1.500000 0.000000 0.000000
0.000000 1.500000 0.000000
0.000000 0.000000 1.000000
I apologize for the mysterious answer: I have an idea where the bug
is, but I don't understand why.
Bottom line: with ibrav = 0, please set celldm(1) to a not so small
value.
Davide
