Ahh, I see, thanks for the heads up.
I can reproduce your error indeed...the geometry seems fine, and the displacements also do not show any unreasonable configuration. Given that the system has 600 atoms, I do get an "out of memory", but cannot rule out that this is due to the limited size of the cluster I am using...
One trivial question: did you make sure to have all the fort.* files from the frequency calculation in the folder where you run the SCANMODE keyword?
Cheers,
Aleks
Dear Jonas,
Seems there is no output file in your uploaded file? The INPUT file seems alright.
Without seeing your output file explicitly, I would imagine that the SCF for the first geometry for the scan along the mode has reached its maximum number of steps or has stopped for any given reason. I recommend checking (or uploading) the SCFOUT.LOG file, as it is there that the SCF cycles of each geometry are being printed. If that is the case, it is most likely an issue with the geometry step being too large (i.e., too far from the minimum) and you can try reducing the step size or the start/end points.
Hope this helps.
Cheers,
Aleks
Dear Jonas,
The basis set linear dependence issue might arise from the fact that the geometry in the scan step changes too much from the starting point and hence the interatomic distance changes a lot. Your scan step seems rather large, maybe that is the underlying issue. You can print out the geometry that will be scanned (by setting the first number as a negative values, i.e., "-1") and check that it is sensible. But perhaps I would first try with the smaller step, say 0.4 as in the first case and see if that helps.
Cheers,
Aleks
Dear Jonas,
I took your provided data and plotted it. At first, it indeed seems as monotonically decreasing along one side of the quadratic function, but if you zoom in closely, you will notice this little "drop":
.
I suggest you do a second scanning along the same vibrational mode, but on a finer grid (e.g., step of 0.05) in the interval -1.6 / +1.6. Then take the geometry from one of the local minima (to the left and to the right of the central point, they need to be equivalent) and optimise it. The subsequent frequencies should be positive, unless there is a second negative mode or your structure is intrinsically unstable at these conditions.
Hope this helps.
Cheers,
Aleks
