Page 1 of 1
Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16
Posted: Mon Apr 18, 2022 11:28 am
by kai_oshiro
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
Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16
Posted: Tue Apr 19, 2022 11:51 am
by merzuk.kaltak
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.
Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16
Posted: Thu Apr 21, 2022 6:58 am
by kai_oshiro
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
Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16
Posted: Mon Apr 25, 2022 8:23 am
by merzuk.kaltak
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):
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
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.
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
3.830431344 15.482545211 4.255492328 T T T
5.745728355 7.740837137 7.437828852 T T T
1.914602340 1.105464625 7.438461868 T T T
-1.916320287 14.376424432 7.437883368 T T T
5.745673377 14.376638668 7.438378207 T T T
1.914420172 7.741086628 7.438184394 T T T
9.576852036 7.741068760 7.438067724 T T T
-3.831793565 11.058618172 7.437567304 T T T
3.830171472 11.058510617 7.437795470 T T T
-0.000989656 4.423287576 7.438190983 T T T
7.660920560 4.423591873 7.438137930 T T T
-0.000621624 11.058777519 7.438395676 T T T
7.661278502 11.058783146 7.437647712 T T T
3.830098139 4.423362476 7.438124962 T T T
-1.916588500 7.741217410 7.438112814 T T T
-0.000678203 2.211547627 4.255348382 T T T
-3.831774370 8.846958378 4.255145099 T T T
-0.000662896 15.482609747 4.255438465 T T T
3.830179456 2.211591384 4.255344097 T T T
7.661314642 8.847047007 4.255191530 T T T
-0.000723525 8.847138495 4.255563695 T T T
5.745732195 5.529316315 4.255253162 T T T
-1.916156413 5.529337683 4.254953490 T T T
1.914742875 12.164695910 4.255307994 T T T
-5.747169826 12.164963143 4.255352807 T T T
9.576830975 5.529379708 4.255473614 T T T
1.914617802 5.529306649 4.255339977 T T T
5.745680612 12.164877852 4.255315933 T T T
-1.916048452 12.164764673 4.255290848 T T T
3.830187632 8.846934948 4.255407395 T T T
5.746249522 16.588651147 1.090011102 F F F
3.830021884 17.694489416 7.438157550 T T T
9.577215743 9.953215722 1.090011102 F F F
1.915278657 9.953215722 1.090011102 F F F
7.661733154 6.635529969 1.089991223 F F F
-0.000203932 6.635529969 1.089991223 F F F
3.830766934 13.270965394 1.089991223 F F F
-3.831170152 13.270965394 1.089991223 F F F
11.492703174 6.635519952 1.089995195 F F F
1.914661312 14.376703527 7.437810935 T T T
3.830766088 6.635519952 1.089995195 F F F
-0.000200132 13.270955377 1.089995195 F F F
1.915277713 3.317790788 1.090002344 F F F
5.746248578 9.953226213 1.090002344 F F F
-1.915688508 9.953226213 1.090002344 F F F
1.915282358 16.588661638 1.090002344 F F F
5.746244877 3.317780297 1.090011102 F F F
7.661736954 13.270955377 1.089995195 F F F
3.830188461 13.270939724 8.246648914 T T T
3.830308715 11.058592958 5.075067632 T T T
1.913988588 16.588782937 8.246309778 T T T
7.660870139 6.635096053 8.246010098 T T T
-3.831831919 13.270521033 8.246024898 T T T
-0.001200713 6.635745127 8.246592761 T T T
5.745812097 3.317711132 8.246628330 T T T
1.914769147 14.376643630 5.075209127 T T T
1.914478548 9.952931802 8.246857594 T T T
-5.747364302 9.953039817 8.246561080 T T T
11.491928646 6.635517763 8.247263513 T T T
3.829917968 6.635013981 8.246601576 T T T
-0.000922861 4.423060868 5.074814651 T T T
7.661366487 4.423464654 5.074722437 T T T
-1.916127133 7.741246070 5.074500898 T T T
5.745898783 7.741272526 5.074440533 T T T
9.577212366 9.952893403 8.246965235 T T T
-1.916946816 9.952875508 8.246041565 T T T
3.830147718 15.482391500 6.623415473 T T T
1.914484922 3.317120635 8.246814143 T T T
1.914790417 1.105640602 5.074822391 T T T
-5.747970603 12.164463457 6.623498256 T T T
1.914537350 12.164290916 6.623328051 T T T
-1.917004017 5.528949388 6.623046311 T T T
5.744988587 5.529068181 6.622938145 T T T
-0.001411806 15.482156565 6.623250188 T T T
-3.832732793 8.846202860 6.622912053 T T T
3.829517340 8.846295900 6.623187648 T T T
-0.001226553 2.210859900 6.623370936 T T T
-1.916302446 12.164549422 6.623151785 T T T
5.745758292 12.164957705 6.623403443 T T T
1.914062218 5.529074134 6.623463094 T T T
9.576846545 5.529321584 6.623439074 T T T
-0.000954515 8.847096452 6.623574615 T T T
7.661410729 8.846961887 6.623258916 T T T
3.829983038 2.211551067 6.623359066 T T T
-3.831761099 11.058804914 5.074520269 T T T
5.745359101 9.952382768 8.245914527 T T T
3.830245899 17.694334441 5.074856313 T T T
7.661536204 4.423784521 0.307915309 F F F
7.661087988 11.058731530 5.074326780 T T T
9.577245502 5.529819753 1.872078483 F F F
-0.000392717 15.482642752 1.872043678 F F F
-3.831363583 8.847207327 1.872043678 F F F
3.830573503 8.847207327 1.872043678 F F F
-0.000397363 2.211771902 1.872043678 F F F
-5.746682130 12.165032661 1.871765810 F F F
1.915254956 12.165032661 1.871765810 F F F
-1.915715909 5.529597236 1.871765810 F F F
5.746221177 5.529597236 1.871765810 F F F
-1.915662561 14.376861508 0.308239829 F F F
5.746274525 14.376861508 0.308239829 F F F
1.915308416 5.529819753 1.872078483 F F F
1.915303660 7.741426083 0.308239829 F F F
3.830956437 17.694687334 0.307962051 F F F
-0.000014429 11.059251909 0.307962051 F F F
7.661922657 11.059251909 0.307962051 F F F
3.830951792 4.423816483 0.307962051 F F F
1.915250801 14.376640640 0.307926189 F F F
-1.915720065 7.741205215 0.307926189 F F F
5.746217021 7.741205215 0.307926189 F F F
1.915246156 1.105769790 0.307926189 F F F
-3.831367102 11.059219946 0.307915309 F F F
3.830569984 11.059219946 0.307915309 F F F
-0.000400882 4.423784521 0.307915309 F F F
9.577240746 7.741426083 0.308239829 F F F
5.746279282 12.165255178 1.872078483 F F F
-1.915657804 12.165255178 1.872078483 F F F
3.830953698 2.211803314 1.872088320 F F F
3.829981943 4.423357273 5.074367155 T T T
-1.916278258 14.376526746 5.074196352 T T T
5.745574507 14.376578054 5.074122921 T T T
1.914488212 7.741172164 5.074393403 T T T
9.576771359 7.741163129 5.074242930 T T T
-3.831310090 6.635287909 8.247497350 T T T
1.915069621 16.588517348 3.445317957 T T T
-1.915991366 9.953123550 3.445006523 T T T
5.745778079 9.953147578 3.445063770 T T T
1.914944539 3.317626332 3.444853138 T T T
-3.831559777 13.270842568 3.444976758 T T T
3.830213989 13.270664029 3.445441297 T T T
-0.000535326 6.635217506 3.445230018 T T T
7.661393764 6.635187083 3.445200178 T T T
-5.747037609 9.953373033 3.445547896 T T T
5.746014337 3.317887802 3.445617319 T T T
1.915095620 9.953159295 3.445547350 T T T
9.576869596 9.953122078 3.445292626 T T T
-0.000258786 13.270842070 3.445776981 T T T
-3.831369791 6.635328644 3.445475883 T T T
3.830481032 6.635297648 3.445683285 T T T
11.492527796 6.635271338 3.445774019 T T T
3.830958343 15.482674164 1.872088320 F F F
-0.000012523 8.847238739 1.872088320 F F F
7.661924563 8.847238739 1.872088320 F F F
-0.000676423 11.058794636 5.074398594 T T T
-0.000882446 13.270205910 8.246579869 T T T
1.914706460 7.741055436 9.438184366 T T T
1.914782316 8.678227172 9.335626847 T T T
2.726403296 7.272457172 9.335442710 T T T
1.103161325 7.272457172 9.335752520 T T T
Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16
Posted: Thu May 12, 2022 4:34 am
by kai_oshiro
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