Problem in printing Hamiltonians and Hprimes in step2 of the tutorials

[Mohammad Shakiba]

Dear PYXAID users and developers,

I am new in working with PYXAID (the initial version not the pyxaid2). I was following the steps in the tutorials (exactly the same files and variables: kpoints, coordinates and ...) and even after successfully running the QE, the Hamiltonians are not written in the 'rd' folder. However, when I try the 'ham' function individually with two different x0.scf.out file of QE calculations, the Hamiltonians are written out in that folder. I don't know what to do!? Should I run all the scfs and exports and then call the 'ham' function for them?

I use python 2.7 within conda environment in Ubuntu 19 without parallelization. Please help me to solve the problem.

Thanks in advace.

[Alexey Akimov]

Hi Mohammad,

Could you provide more details (e.g. input files, relevant pathes, outputs, etc.). My guess would be that you may have the variables (like path names) set incorrectly (e.g. missing "/" or having an extra one). I personally haven't done calculations with Pyxaid in ages, so can only guess now. Hope, the Pyxaid community may have something to share with you. 

-Alexey

[Mohammad Shakiba]

Hi Alexey,

My input is attached which is the same as in the Tut2_small. I somehow solved the problem by running all the scf calculations, saving and then using them for the 'ham' function and the results for the Hamiltonians were almost the same as was obtained in the package but I prefer to do the job using the runMD.py cause I'm afraid of doing wrong calculations anyway.

Best,

Mohammad

[Mohammad Shakiba]

By the way my python code and bash script is as follows. Would you please check that for me?

Thanks in advance.