Dear all,
Recently I tried to optimize CeO2 surface and the following error occurred.
"Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16"
So I changed the number of parallels in bands (NCORE) based on some web pages, but the calculations failed again with the following error message.
"Error EDDDAV: Call to ZHEGV failed. Returncode = 52 2 64"
Does anyone know what the "Error EDDDAV: Call to ZHEGV failed." means?
I would also like to ask you about the meaning of minor changes in the "Returncode = xx x xx".
These calculations were performed in VASP 5.4.1.
Please see attached input files for calculation conditions and structure.
An attached folder failed with "Returncode = 12 2 16".
Changing "NCORE" from 4 to 1 in "INCAR" also failed with "Returncode = 52 2 64".
Best regards,
Kai
Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16
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kai_oshiro
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Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16
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merzuk.kaltak
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Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16
It seems you are studying 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 is certainly misleading. In newer releases, vasp would write a warning message at the beginning of the job indicating essentially what I wrote above.
In summary, using your input VASP assumes all ions in your system are magnetic, which judging from your input files is certainly not true.
What you probably want is to set MAGMOM to zero for all ions in your cell, except Ce.
You should provide these values for MAGMOM in the INCAR to help VASP find a meaningful solution.
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 is certainly misleading. In newer releases, vasp would write a warning message at the beginning of the job indicating essentially what I wrote above.
In summary, using your input VASP assumes all ions in your system are magnetic, which judging from your input files is certainly not true.
What you probably want is to set MAGMOM to zero for all ions in your cell, except Ce.
You should provide these values for MAGMOM in the INCAR to help VASP find a meaningful solution.
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kai_oshiro
- Newbie
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Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16
Dear merzuk.kaltak,
Thank you for your quick response.
I added the "MAGMOM" tag to "INCAR" and tested structure optimization.
However, it failed again with "Error EDDDAV: Call to ZHEGV failed.".
Are there any mistakes in my input files?
"INCAR"
MAGMOM = 48*1 96*0 1*0 3*0
"POSCAR"
Ce O N H
48 96 1 3
"OUTCAR"
Error EDDDAV: Call to ZHEGV failed. Returncode = 52 2 80
Regards,
Kai
Thank you for your quick response.
I added the "MAGMOM" tag to "INCAR" and tested structure optimization.
However, it failed again with "Error EDDDAV: Call to ZHEGV failed.".
Are there any mistakes in my input files?
"INCAR"
MAGMOM = 48*1 96*0 1*0 3*0
"POSCAR"
Ce O N H
48 96 1 3
"OUTCAR"
Error EDDDAV: Call to ZHEGV failed. Returncode = 52 2 80
Regards,
Kai
You do not have the required permissions to view the files attached to this post.
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merzuk.kaltak
- Administrator
- Posts: 277
- Joined: Mon Sep 24, 2018 9:39 am
Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16
Dear Kai,
I have noticed that the forces on ion 145 and 6 after the first step are very large (of the order of 45 eV/Angs):
This is the reason why electronic minimization in the second step fails.
Inspecting your POSCAR with VESTA, I have noticed that atom 145 (N) is too close to atom 6 (Ce).
Moving ion 145 (N ion) upwards in the z-direction slightly, for instance, fixes the problem.
For instance following POSCAR can be used to start the relaxation.
I have noticed that the forces on ion 145 and 6 after the first step are very large (of the order of 45 eV/Angs):
Code: Select all
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83043 15.48255 4.25549 0.001296 -0.014540 -0.021840
5.74573 7.74084 7.43783 0.007963 0.107197 -0.214257
1.91460 1.10546 7.43846 -0.001618 -0.003746 0.039818
-1.91632 14.37642 7.43788 -0.005849 -0.002887 0.049137
5.74567 14.37664 7.43838 0.004111 -0.004181 0.047804
1.91442 7.74109 7.43818 -0.007147 -0.000406 -45.203561
9.57685 7.74107 7.43807 0.001149 0.007454 0.048404
-3.83179 11.05862 7.43757 -0.007975 0.002850 0.043639
...
...
...
-0.00068 11.05879 5.07440 0.000970 0.091020 0.016570
-0.00088 13.27021 8.24658 0.002040 0.008263 0.085966
1.91471 7.74106 8.93818 0.005205 -0.001504 43.934723
1.91478 8.67823 9.33563 -0.000011 3.002130 0.118883
2.72640 7.27246 9.33544 2.601102 -1.501536 0.118022
1.10316 7.27246 9.33575 -2.597256 -1.498785 0.118157
-----------------------------------------------------------------------------------
total drift: 0.001670 0.002109 -0.100887
Inspecting your POSCAR with VESTA, I have noticed that atom 145 (N) is too close to atom 6 (Ce).
Moving ion 145 (N ion) upwards in the z-direction slightly, for instance, fixes the problem.
For instance following POSCAR can be used to start the relaxation.
Code: Select all
NH3@CeO2
1.00000000000000
11.4929079515999994 6.6354354250569996 0.0000000000000000
-7.6619324408229996 13.2708708501130008 0.0000000000000000
0.0000000000000000 0.0000000000000000 23.1280225572519988
Ce O N H
48 96 1 3
Selective dynamics
Cartesian
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11.491928646 6.635517763 8.247263513 T T T
3.829917968 6.635013981 8.246601576 T T T
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3.829983038 2.211551067 6.623359066 T T T
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2.726403296 7.272457172 9.335442710 T T T
1.103161325 7.272457172 9.335752520 T T T
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kai_oshiro
- Newbie
- Posts: 19
- Joined: Mon Apr 18, 2022 7:05 am
Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16
Dear merzuk.kaltak,
I am sorry for the delay in my response.
Regarding your advice, I confirmed that the calculation was completed successfully.
Thanks for your help, I really appreciate it.
Regards,
Kai
I am sorry for the delay in my response.
Regarding your advice, I confirmed that the calculation was completed successfully.
Thanks for your help, I really appreciate it.
Regards,
Kai