Hi
I performed NEB calculation and got below bug report saying "Please submit a bug report".
How can I solve this problem because log file does not provide any solution...
I am providing files with smaller size only as attached.
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| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: nonlr.F at line: 956 |
| |
| RSPHER: internal ERROR: 22 -47 1 -47 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report.
bug report for vasp6
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takaya_fujisaki
- Newbie
- Posts: 3
- Joined: Tue Mar 16, 2021 3:22 am
bug report for vasp6
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merzuk.kaltak
- Administrator
- Posts: 282
- Joined: Mon Sep 24, 2018 9:39 am
Re: bug report for vasp6
Dear Takaya Fujisaki,
It seems you are running a NEB job for a magnetic system without spacifying MAGMOM.
In this case VASP initializes all ions in your system with a magnetic moment of +1 and has troubles to find a meaningful DFT-solution and essentially crashes.
The error at the end of the job concerning a "bug" is certainly misleading. More helpful is the first Warning message that VASP prints.
Essentially, this means VASP will assume all ions in your system are magnetic, which judging from your logfile is certainly not true,
since you have C, Ce, H, Ni and O in the POSCAR defined and put only on Ce and Ni a U and J value in the INCAR.
What you probably want is to set MAGMOM to zero for C, H and O, but initialize a non-zero value for Ce and Ni.
You should provide these values for MAGMOM in the INCAR to help VASP find a meaningful solution.
It seems you are running a NEB job for a magnetic system without spacifying MAGMOM.
In this case VASP initializes all ions in your system with a magnetic moment of +1 and has troubles to find a meaningful DFT-solution and essentially crashes.
The error at the end of the job concerning a "bug" is certainly misleading. More helpful is the first Warning message that VASP prints.
Essentially, this means VASP will assume all ions in your system are magnetic, which judging from your logfile is certainly not true,
since you have C, Ce, H, Ni and O in the POSCAR defined and put only on Ce and Ni a U and J value in the INCAR.
What you probably want is to set MAGMOM to zero for C, H and O, but initialize a non-zero value for Ce and Ni.
You should provide these values for MAGMOM in the INCAR to help VASP find a meaningful solution.
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takaya_fujisaki
- Newbie
- Posts: 3
- Joined: Tue Mar 16, 2021 3:22 am
Re: bug report for vasp6
Dear merzuk.kaltak
Thank you for your reply.
I followed your advice and set MAGMOM in the INCAR file. However, I still get an error.
"PZSTEIN parameter number 4 had an illegal value"
I have included an image of the POSCAR files overlaid with the name "picture of 5 poscar files" in the attachment.
I don't see anything wrong with the structure.
Any advice would be appreciated.
Thank you in advance
.
Best regards,
Takaya
Thank you for your reply.
I followed your advice and set MAGMOM in the INCAR file. However, I still get an error.
"PZSTEIN parameter number 4 had an illegal value"
I have included an image of the POSCAR files overlaid with the name "picture of 5 poscar files" in the attachment.
I don't see anything wrong with the structure.
Any advice would be appreciated.
Thank you in advance
.Best regards,
Takaya
You do not have the required permissions to view the files attached to this post.
-
merzuk.kaltak
- Administrator
- Posts: 282
- Joined: Mon Sep 24, 2018 9:39 am
Re: bug report for vasp6
Dear Takaya Fujisaki,
The POSCARs seem right.
Most probably, the problem is the selected algorithm or the default mixing parameter.
I suggest you play around with the ALGO and AMIX, BMIX tags
to converge a single point calculation for each image.
Once you have all WAVECARs for each image, you may go back to the fast algorithm and start the NEB calculation from these WAVECARs.
Alternatively, you can try out other magnetic orderings, for instance anti-ferromagnetic ordering.
The POSCARs seem right.
Most probably, the problem is the selected algorithm or the default mixing parameter.
I suggest you play around with the ALGO and AMIX, BMIX tags
to converge a single point calculation for each image.
Once you have all WAVECARs for each image, you may go back to the fast algorithm and start the NEB calculation from these WAVECARs.
Alternatively, you can try out other magnetic orderings, for instance anti-ferromagnetic ordering.