Hi Julian,
Thanks for your previous help.
I am using this input for my eigenvector calculation,
but it shows that error.
Do you know how to fix this error?
Thanks,
Beihan
The error is because you’ve told the code you want to optimise the system, but not told it what you want to actually optimise. Normally this comes from either the “conv” or “conp” keywords, but if you don’t give either of these then the code looks for explicit flags for the cell vectors and coordinates specified by the user. In your input there are no flags given with the cell vectors - hence the error.
Regards,
Julian
Thank you for reply so quick, but now I have a new error.
I us this input file and library to calculate phonon eigenvectors,
eignvector.gin (5.8 KB)
GULP_MO2.lib (4.1 KB)
but it shows that:
Do you know how to fix this problem?
You’ve forgotten to give the name of the file you want to write to & so the code is
trying to write to a file called " " which is not good.
Thank you very much!
my problem solved now