Dear Wei Li,

You do not need to include a KPOINTS file in your input. The reason for this is that Z2Pack dynamically generates a KPOINTS file for each Wannier charge center calculation. This is the purpose of the 'z2pack.fp.kpoint.vasp' function -- it generates the content of the KPOINTS file, given a k-point path. The 'kpt_path' variable gives the name of the file in which this is saved, which is 'KPOINTS' for VASP.

You do not need to create input files called 'z2pack.fp.System', 'input' or 'KPOINTS'. You just need to set up the input files for VASP (except the KPOINTS file), and let Z2Pack know where these files are. Z2Pack then copies the input files into a build folder and generates the KPOINTS file.

The easiest way to get you started is by using the example given here (copy the whole directory): https://github.com/Z2PackDev/Z2Pack/tree/master/2.0.x/examples/fp/Bi_vasp

In this example you just need to add the POTCAR file in the 'input' folder (I cannot distribute this file because of VASP's license). Then you should be able to run the 'run.py' script.

Best regards, Dominik

P.S.: If you are using the older (1.X) version of Z2Pack, the corresponding version of the example can be found here: https://github.com/Z2PackDev/Z2Pack/tree/master/1.1.x/examples/fp/Bi_vasp

On 02.11.2016 01:58, Wei Li wrote:

Dear z2pack team,

I am a Ph.D student in University of Delaware, and I am studying to do z2 invariants calculation using z2pack.

When I creat z2pack.fp.system, I feel confused about the input files. The tutorial shows that the KPOINTS file used in the NSCF run should not be in input files, but when I read run.py, there shows the kpt_path=“KPOINTS” . Do I need to include the KPOINTS file?

Can you can me to check if I created the z2pack.fp.system properly as following:

z2pack.fp.System file:

CONTCAR INCAR *KPOINTS*PCDAT REPORT WAVECAR DOSCAR *input* kpts.py POSCAR run.py XDATCAR EIGENVAL jobpython OSZICAR POTCAR vasprun.xml z2pack.fp.kpts.vasp IBZKPT jobz2pack OUTCAR PROCAR wannier90.win

input file: CHGCAR DOSCAR INCAR POSCAR POTCAR run.py wannier90.win

KPOINTS file: z2pack.fp.kpts.vasp

Is that ok?

Regards Wei Li