KPOINTS file using VASP for Z2pack.fp.system
greschd at phys.ethz.ch
Wed Nov 2 09:59:23 CET 2016
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
The easiest way to get you started is by using the example given here
(copy the whole directory):
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.
P.S.: If you are using the older (1.X) version of Z2Pack, the
corresponding version of the example can be found here:
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
> 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:
> Is that ok?
> Wei Li
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