ABINIT Discussion Forums

Dear Eicke, From your files it looks like you won't have to change too much to get better results. There are only few details that you should change. In the example file t35 (it is actually just a fast test to see if the code is working properly, that's why it does not give good results) the k point...

Hello Xiaoming, I did not notice the names of the files you attached, you can forget my previous answer then. My question now is, is the electron Hartree potential what you really wanted? If your goal is, for instance, to align the energy levels of the slab to vacuum, then you need the electrostatic...

Hello Xiaoming, First of all, it seems that you used a large window for calculating the macroscopic average of the potential, is this what you wanted? A too large window would explain why the potential is not flat in the vacuum region, for most of the points in the vacuum region, the potential from ...

You can find more information about the error earlier in the output. You can see something like: inarray : An error occurred reading data for keyword " ACELL", looking for 3 array elements. You should set acell 3*1.000000, but I think there is also something wrong with your rprim. Julia

Hello, Acell of 1 angstrom and rprim = 100;010;001 gives you a cell of 1 A^3. This is much too small to fit 106 atoms. You should try with a larger cell. With your xangst it should be something like: acell 3*1 angstrom rprim 27.36 0.0 0.0 # 0.0 27.643531 0.0 # 0.0 0.0 5.0 # you can change this dimen...

Dear elora,

You can try setting optforces=1 and optstress=0. Other choices for these variables usually make the automatic positron calculations crash.

Julia

Hello elora, I use ixcpositron=2 and it works well (at least in the 6.10.3 version), so it is probably not a bug. Was the 3rd step started? Maybe I could take a look at your input file? What value did you use for positron ? As for the convergence, I think that it is better to set the postoldfe to 10...