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PROCAR file issues with HCP lattice structures.
Posted: Mon Dec 27, 2021 10:55 am
by grace_osullivan
Hi,
I am relatively new to vasp. I have been trying to measure the splitting of various elements with an initial magnetic moment, MAGMOM. For most elements, it has been working no problem but for HCP lattice structures I cannot retrieve a PROCAR file. I have multiplied the value of MAGMOM by two, 2*0.2, as there is 2 atoms in the cell. This has not helped. Are there other parameters that need to be multiplied? Am I missing something else? Thanks in advance.
Re: PROCAR file issues with HCP lattice structures.
Posted: Mon Dec 27, 2021 2:50 pm
by fabien_tran1
Hi,
What do you mean with "I cannot retrieve a PROCAR file"? Could you please provide more details about your problem and be more specific about what you expect in the PROCAR file?
Re: PROCAR file issues with HCP lattice structures.
Posted: Tue Dec 28, 2021 11:58 am
by grace_osullivan
Hi, I want to use vaspkit to find TDOS, which I can't do without a procar file. I am using POSCAR, POTCAR, INCAR, KPOINTS and jsub.sh to make CHGCAR file, the preforming another calculation using all 6 of those files in order to get TDOS. As I said it's working fine for all elements except when they are a HCP structure. This is an example of the structure.
Zn2
1.0
2.6267309189 0.0000000000 0.0000000000
-1.3133663682 2.2748151800 0.0000000000
0.0000000000 0.0000000000 5.2072339058
Zn
2
Direct
0.333332986 0.666666985 0.250000000
0.666666985 0.333332986 0.750000000
Re: PROCAR file issues with HCP lattice structures.
Posted: Tue Dec 28, 2021 5:36 pm
by fabien_tran1
Could you please also show the INCAR that you are using?
Re: PROCAR file issues with HCP lattice structures.
Posted: Wed Dec 29, 2021 11:57 am
by grace_osullivan
I should have attached screen shots. Thankyou for your replies.
Re: PROCAR file issues with HCP lattice structures.
Posted: Wed Dec 29, 2021 12:21 pm
by fabien_tran1
Please, upload just the INCAR file and not a screenshot.
Re: PROCAR file issues with HCP lattice structures.
Posted: Fri Dec 31, 2021 10:41 am
by grace_osullivan
I have attached it as a .png and .zip. I hope that will work. Thanks again.
Re: PROCAR file issues with HCP lattice structures.
Posted: Mon Jan 03, 2022 9:54 am
by fabien_tran1
Hi,
If I understand correctly, there is no PROCAR generated for HCP lattices, right? I have tried myself for the Zn system and PROCAR was generated. So, to help you I need to know a few more things:
-Do your calculations (with LORBIT=11 in INCAR) for HCP lattice finish without error message?
-Are you using vasp_std or vasp_ncl?
-Which version of VASP are you using?
-The zip file that you uploaded seems to be corrupted. Please, upload again an INCAR file (not compressed and no screenshot).