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Inconsistent Bravais lattice types found for crystalline and reciprocal lattice
Posted: Sun Oct 16, 2022 10:12 am
by aniket_singha
Hello!!
I have a relaxed nanotube (OUTCAR attached)
When I create a supercell of 1*1*5 and add a vacancy defect, and try to relax initializing the structure with atomic charge densities, It issues this error(attached files INCAR,KPOINT,POSCAR,POTCAR,OUTCAR,slurm-jobid.out) with the solutions suggested
Suggested SOLUTIONS: |
1) Refine the lattice parameters of your structure, |
2) and/or try changing SYMPREC.
I tried changing SYMPREC from 10^-6 to 0.01 but the same issue persisted.
Please suggest any solution.
Thanks.
Re: Inconsistent Bravais lattice types found for crystalline and reciprocal lattice
Posted: Sun Oct 16, 2022 4:57 pm
by fabien_tran1
Hi,
I've tried your case and indeed the calculation stops immediately with "Inconsistent Bravais lattice ..." when SYMPREC=1e-5 (the default value). However, the calculation seems to run if I specify SYMPREC=1e-4 or SYMPREC=1e-6 in INCAR (I've also used vasp-6.3.0). Thus, I don't understand why it does not work for you with SYMPREC=1e-4 or SYMPREC=1e-6. Try again with a value other than 1e-5 (e.g., 1e-6) and check if this this is really because of "Inconsistent Bravais lattice ..." that the calculation stops. Actually, your calculation requires some non-negligible amount of RAM and maybe it stops because of not enough RAM on your computer.
Re: Inconsistent Bravais lattice types found for crystalline and reciprocal lattice
Posted: Mon Oct 17, 2022 5:10 am
by aniket_singha
Thank you sir. I will check and get back to you.
Re: Inconsistent Bravais lattice types found for crystalline and reciprocal lattice
Posted: Mon Oct 17, 2022 6:43 am
by aniket_singha
1) I tried using SYMPREC=1e-06. It issued the same error.
2) You also mentioned about the RAM. I am using standard version "vasp_std" and 240 cores with RAM reserved 6GB per core i.e. (240*6=1440Gb). It issued same error.
3) I increased reserved RAM allocation to 8Gb per core but same error.
Can you suggest something
Did you actually use gamma version of vasp "vasp_gam" during the same calculation?
Can you share the completed simulated OUTCAR file @email
surajdhongade@kgpian.iitkgp.ac.in
Re: Inconsistent Bravais lattice types found for crystalline and reciprocal lattice
Posted: Mon Oct 17, 2022 7:15 am
by aniket_singha
I tried with gamma version "vasp_gam" as well bet the same issue persisted. Attached the files.
Re: Inconsistent Bravais lattice types found for crystalline and reciprocal lattice
Posted: Mon Oct 17, 2022 7:34 am
by fabien_tran1
At the beginning of the OUTCAR of your last calculation (vasp_gam) it is written "In line 4: Tagname SYMPREC contains invalid characters." Can you upload an INCAR in which SYMPREC is specified.
Re: Inconsistent Bravais lattice types found for crystalline and reciprocal lattice
Posted: Mon Oct 17, 2022 8:23 am
by aniket_singha
It is present in nanotube1.rar attached in the previous post.
Re: Inconsistent Bravais lattice types found for crystalline and reciprocal lattice
Posted: Mon Oct 17, 2022 8:36 am
by fabien_tran1
In your INCAR, "SYMPREC = 1.0e-06" can not be read because there is a tab character at the beginning of the line. Remove this tab character and then it should be ok.
Not related, "(blocked Davidson)" should also be removed. In principle a comment should be written after #.
Re: Inconsistent Bravais lattice types found for crystalline and reciprocal lattice
Posted: Mon Oct 17, 2022 9:54 am
by aniket_singha
Thank you sir. It worked.