Hi,
Thank you for sharing the z2pack! I'm writing this because I have encountered a problem when I would like to reproduce the Be examples.
I have prepared the wannier90 input files in the directory named input and INCAR, CHGCAR, POSCAR. When I use ./ex_Bi.py, there is error message as attached in the Bi_err file. (ex_Bi.py is from the example page of z2pack website)
The attached file contains the wannier90 input and all the vasp input. Could you help me fix the problem?
Hi,
Which version of Wannier90 are you using? For VASP I would recommend using the modified Wannier90 1.2 that you can find here http://z2pack.ethz.ch/doc/2.1/tutorial/installation.html#setting-up-first-principles-codes.
Other than that, I think your Wannier90 input file is missing the 'shell_list 1' input. You can find working input files for the Bi example with VASP here https://github.com/Z2PackDev/Z2Pack/tree/master/2.1.x/examples/fp/Bi_vasp/input.
Best regards, Dominik
On 18.08.2017 05:22, 潘祈叡 wrote:
Hi,
Thank you for sharing the z2pack! I'm writing this because I have encountered a problem when I would like to reproduce the Be examples.
I have prepared the wannier90 input files in the directory named input and INCAR, CHGCAR, POSCAR. When I use ./ex_Bi.py, there is error message as attached in the Bi_err file. (ex_Bi.py is from the example page of z2pack website)
The attached file contains the wannier90 input and all the vasp input. Could you help me fix the problem?