Problems about POTCAR in pydefec

[pfwan]

When I use vise to generate the calculation file, the following information is prompted：

You do not have the right POTCAR with functional pbe 54 and label ga d in your VASP_PSP_DIR

Does the software only recognize specific potcar files？
I'm very interested in trying pydefects for its powerful performance. But I don't know where to get the recognized POTCAR library.

[yuuukuma]

Could you let me know your situation in more details?
Do you have a POTCAR files?
Did you set the .pmgrc.yaml adequately as written in the pymatgen webpage?
https://pymatgen.org/usage.html

[pfwan]

Thanks for your reply！ First，I set “.pmgrc.yaml” in picture 1. POTCAR of PBE stores in /home/pwmat/potcars/ . It was showed in picture 2. Second, I created the POSCAR file showed in picture 3. The last step is to generate the calculation file by vise vs , and the error showed in picture 4. I'm not sure if it's the software or something else. Hope to receive your reply. [cid:image003.png@01D70966.A83B9430] [cid:image006.png@01D70966.A83B9430] [cid:image007.png@01D70966.2B40CC20] [cid:image010.png@01D70966.A83B9430] 发件人: yuuukuma<mailto:notifications@github.com> 发送时间: 2021年2月19日 11:56 收件人: kumagai-group/pydefect<mailto:pydefect@noreply.github.com> 抄送: pfwan<mailto:pfwan1994@outlook.com>; Author<mailto:author@noreply.github.com> 主题: Re: [kumagai-group/pydefect] Problems about POTCAR in pydefec (#1) Could you let me know your situation in more details? Do you have a POTCAR files? Did you set the .pmgrc.yaml adequately as written in the pymatgen webpage? https://pymatgen.org/usage.html ― You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub<#1 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AS47NVA4MBGSVDZBB2XSKIDS7XOODANCNFSM4X3T7SFQ>.

[yuuukuma]

Sorry I can't see the image files.

Could you run the following python lines?
Note that they create vasp files so move to the temporary directory.
If the vasp files are not created, the problem should be attributed to the setting of pymatgen.

from pymatgen.io.vasp.sets import VaspInputSet
from pymatgen import Structure, Lattice
from pymatgen.io.vasp.sets import MPRelaxSet

s = Structure(Lattice.cubic(1), ["H", "He"], [[0.0]*3, [0.5]*3])
vasp_set = MPRelaxSet(s)
vasp_set.write_input(".")

[pfwan]

Thanks for your reply! I can get the “POSCAR” and “prior_info.yaml” files follow the instructions . But It shows " You do not have the right POTCAR with functional PBE_54 and label Ga_d in your VASP_PSP_DIR” when I use vise to generate VASP files for GaN calculation . The ".pmgrc.yaml" file is set blew : MAPI_DB_VERSION: LAST_ACCESSED: '2021_02_08' LOG: {'2021_02_08': 18} PMG_DEFAULT_FUNCTIONAL: PBE_54 PMG_MAPI_KEY: d2aKR51lU9uMc87h PMG_VASP_PSP_DIR: /home/pwmat/POTCAR/paw_PBE/ I use the pseudopotential of PBE and there is Ga_d file in the /home/pwmat/POTCAR/paw_PBE/ . The POTCAR file is in the Ga_d file. Is pydefect need a special requirements for pseudopotential files ? 发件人: yuuukuma<mailto:notifications@github.com> 发送时间: 2021年2月23日 13:07 收件人: kumagai-group/pydefect<mailto:pydefect@noreply.github.com> 抄送: pfwan<mailto:pfwan1994@outlook.com>; Author<mailto:author@noreply.github.com> 主题: Re: [kumagai-group/pydefect] Problems about POTCAR in pydefec (#1) Sorry I can't see the image files. Could you run the following python lines? Note that they create vasp files so move to the temporary directory. If the vasp files are not created, the problem should be attributed to the setting of pymatgen. from pymatgen.io.vasp.sets import VaspInputSet from pymatgen import Structure, Lattice from pymatgen.io.vasp.sets import MPRelaxSet s = Structure(Lattice.cubic(1), ["H", "He"], [[0.0]*3, [0.5]*3]) vasp_set = MPRelaxSet(s) vasp_set.write_input(".") ― You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub<#1 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AS47NVFDSB66J44HDAZAI63TAMZX3ANCNFSM4X3T7SFQ>.