on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 34
- Joined: Mon Jul 03, 2006 10:48 am
- Location: Madrid
on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
Hi,
I have suffered from time to time the error in the subject. In my case, appearing at the beginning of the scf procedure, in particular as third line after
--- Iteration 1( 1) ---
I've tried several solutions proposed earlier in the forum:
commenting out the line #define USE_ZHEEVX in rmm-diis.F, davidson.F, subrot.F, and wavpre_noio.F and recompiling
using IALGO = 48 (this just changes the error)
using a different lapack
adding "LSCALAPACK = .FALSE." in INCAR
all of them unsuccessful.
Then I found something surprising: with exactly the same input files, I find the problem when using 32 cores (i.e. 4 nodes having each two quad-core Opterons) but not if using 24 cores (i.e. three nodes of the said type). The problem (in my case) seems thus to be related with the way in which the work is distributed among nodes. Then I found that the problem is also avoided if I suppress the line
LPLANE = .FALSE.
which I had in my INCAR.
Hopefully this information can help others. Maybe there is also something to change in the code for future versions.
All the best,
I have suffered from time to time the error in the subject. In my case, appearing at the beginning of the scf procedure, in particular as third line after
--- Iteration 1( 1) ---
I've tried several solutions proposed earlier in the forum:
commenting out the line #define USE_ZHEEVX in rmm-diis.F, davidson.F, subrot.F, and wavpre_noio.F and recompiling
using IALGO = 48 (this just changes the error)
using a different lapack
adding "LSCALAPACK = .FALSE." in INCAR
all of them unsuccessful.
Then I found something surprising: with exactly the same input files, I find the problem when using 32 cores (i.e. 4 nodes having each two quad-core Opterons) but not if using 24 cores (i.e. three nodes of the said type). The problem (in my case) seems thus to be related with the way in which the work is distributed among nodes. Then I found that the problem is also avoided if I suppress the line
LPLANE = .FALSE.
which I had in my INCAR.
Hopefully this information can help others. Maybe there is also something to change in the code for future versions.
All the best,
Last edited by jcconesa on Thu Nov 10, 2011 11:41 pm, edited 1 time in total.
-
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
thank you very much!
Last edited by admin on Tue Nov 15, 2011 5:00 pm, edited 1 time in total.
-
- Newbie
- Posts: 1
- Joined: Sat Jul 04, 2009 11:04 am
- Location: Aksaray / Turkey
- Contact:
on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
Hi,
I have also suffered from this error for some calculations.
INCAR
_______________________________________________________________________
ISIF = 3
IBRION = 2
EDIFF = 1E-08 #stopping-criterion for ELM
EDIFFG = -1E-06 #stopping-criterion for IOM
NSW = 100
PREC = H
ENCUT= 450
LREAL = F
LWAVE = F
LCHARG = F
LMAXMIX = 6
_______________________________________________________________________
POSCAR
_______________________________________________________________________
Bulk
1.00000000000000
1.5581813806900786 -2.6988493187630396 0.0000000000000000
1.5581813806900786 2.6988493187630396 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.0471377090623681
2 1
Direct
0.6666666666666714 0.3333333333333286 0.5000000000000000
0.3333333333333286 0.6666666666666714 0.5000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
__________________________________________________________________________
many lapack (netlib(3.1.1, 3.4.0), goto, vasp.5.lib tested, but no solition
also the above methods unsuccessful.
Thanks for your reply in advance.
Haci Ozisik
I have also suffered from this error for some calculations.
INCAR
_______________________________________________________________________
ISIF = 3
IBRION = 2
EDIFF = 1E-08 #stopping-criterion for ELM
EDIFFG = -1E-06 #stopping-criterion for IOM
NSW = 100
PREC = H
ENCUT= 450
LREAL = F
LWAVE = F
LCHARG = F
LMAXMIX = 6
_______________________________________________________________________
POSCAR
_______________________________________________________________________
Bulk
1.00000000000000
1.5581813806900786 -2.6988493187630396 0.0000000000000000
1.5581813806900786 2.6988493187630396 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.0471377090623681
2 1
Direct
0.6666666666666714 0.3333333333333286 0.5000000000000000
0.3333333333333286 0.6666666666666714 0.5000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
__________________________________________________________________________
many lapack (netlib(3.1.1, 3.4.0), goto, vasp.5.lib tested, but no solition
also the above methods unsuccessful.
Thanks for your reply in advance.
Haci Ozisik
Last edited by hacioz on Sat Mar 10, 2012 1:40 pm, edited 1 time in total.
-
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
No error message appears using your input files.
Probably the installation of the LAPACK on your machine was not done properly.
Probably the installation of the LAPACK on your machine was not done properly.
Last edited by admin on Mon Mar 12, 2012 2:39 pm, edited 1 time in total.
- SKM
- Full Member
- Posts: 125
- Joined: Wed Oct 30, 2019 5:39 am
- License Nr.: 5-516
Re: on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
hi
i also got this error.
surprisingly, the first run for geometry optimisation completed (means wall time over) without such error.
but then when continued the next-run with CONTCAR copied to POSCAR, then the error occured after 2nd electronic step.
..... ......
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.981480160256E+04 0.98148E+04 -0.37255E+05 8496 0.985E+02
DAV: 2 0.508965503211E+03 -0.93058E+04 -0.90198E+04 11664 0.210E+02
Error EDDDAV: Call to ZHEGV failed. Returncode = 23 1 24
Can anyone help is sorting this out quickly? this problem eating away CPU time without success.
Regards
~
i also got this error.
surprisingly, the first run for geometry optimisation completed (means wall time over) without such error.
but then when continued the next-run with CONTCAR copied to POSCAR, then the error occured after 2nd electronic step.
..... ......
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.981480160256E+04 0.98148E+04 -0.37255E+05 8496 0.985E+02
DAV: 2 0.508965503211E+03 -0.93058E+04 -0.90198E+04 11664 0.210E+02
Error EDDDAV: Call to ZHEGV failed. Returncode = 23 1 24
Can anyone help is sorting this out quickly? this problem eating away CPU time without success.
Regards
~
Regards
SKM
SKM
-
- Global Moderator
- Posts: 520
- Joined: Fri Nov 08, 2019 7:18 am
Re: on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
This is an error of the diagonalization routine. What you can try is switching to a different method (i.e. ALGO) or using the positions of the second to last step instead of the very last one.
Also helpful is to look at the structure (e.g. in VESTA) to make sure it still looks like what you expect. Occasionally it can happen that two atoms get to close to each other during the relaxation. In particular check, whether all your electronic iterations within the ionic loop converged.
Also helpful is to look at the structure (e.g. in VESTA) to make sure it still looks like what you expect. Occasionally it can happen that two atoms get to close to each other during the relaxation. In particular check, whether all your electronic iterations within the ionic loop converged.
Martin Schlipf
VASP developer
- SKM
- Full Member
- Posts: 125
- Joined: Wed Oct 30, 2019 5:39 am
- License Nr.: 5-516
Re: on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
Thanks Martin.
I tried with different IALGO and then the error is gone for this task.
but another point you mentioned rightly, which i was wondering for quite some time, as you mentioned:-
If there is any other way, kindly let me know.
I tried with different IALGO and then the error is gone for this task.
but another point you mentioned rightly, which i was wondering for quite some time, as you mentioned:-
How do i pickup the CONTCAR values in between steps? May be its from OUTCAR file? if so, then how, as its in a bit disturbed structure, and that too if i use 'selective dynamics' then its further hard. Is there any bash script?..... or using the positions of the second to last step instead of the very last one.
If there is any other way, kindly let me know.
Regards
SKM
SKM
-
- Global Moderator
- Posts: 520
- Joined: Fri Nov 08, 2019 7:18 am
Re: on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
You would need to do that manually, the structure is written to the output, but not in a format that is compatible with a POSCAR file.
Martin Schlipf
VASP developer
-
- Hero Member
- Posts: 579
- Joined: Tue Nov 16, 2004 2:21 pm
- License Nr.: 5-67
- Location: Germany
Re: on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
Hi there,
XDATCAR contains all structures right from the beginning to the end. The header is printed just once, but it's much easier to process than the OUTCAR file. ;-)
Cheers,
Alex
XDATCAR contains all structures right from the beginning to the end. The header is printed just once, but it's much easier to process than the OUTCAR file. ;-)
Cheers,
Alex
- SKM
- Full Member
- Posts: 125
- Joined: Wed Oct 30, 2019 5:39 am
- License Nr.: 5-516
Re: on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
Thanks a lot Martin and Alex.
This helped me well to pickup the intermittent CONTCAR.
Regards.
This helped me well to pickup the intermittent CONTCAR.
![Smiley :)](./images/smilies/smiley.gif)
Regards.
Regards
SKM
SKM
-
- Newbie
- Posts: 1
- Joined: Sat Nov 16, 2019 6:36 pm
Re: on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
Just to add to the list, this error also can arise from NBANDS being too large. Try commenting it out.
-
- Newbie
- Posts: 4
- Joined: Fri Jul 17, 2020 8:02 am
Re: on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
I've been having a similar problem. I've been getting the same error but even after changing ALGO my simulation ends early, albeit without the error message. Strangely though the same input files will run the simulation fine however its on another HPC where I've been encountering this error.
-
- Global Moderator
- Posts: 474
- Joined: Mon Nov 04, 2019 12:41 pm
- Contact:
Re: on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
@ian_brewis You have started a separate thread for your problem: https://www.vasp.at/forum/viewtopic.php?f=4&t=18014
I believe that the reason you are seeing this error in your case is because of a mistake in your POSCAR (there are two overlapping atoms).
There are different reasons why this error might occur besides the ones suggested above.
To track down the source of error one needs to check carefully the inputs (INCAR, POSCAR, KPOINTS).
I believe that the reason you are seeing this error in your case is because of a mistake in your POSCAR (there are two overlapping atoms).
There are different reasons why this error might occur besides the ones suggested above.
To track down the source of error one needs to check carefully the inputs (INCAR, POSCAR, KPOINTS).
-
- Newbie
- Posts: 38
- Joined: Sun Nov 17, 2019 3:21 am
Re: on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
Hi, I am getting this error "Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8" in the second ionic iteration. Can I request suggestions to fix this error??
Plz find INCAR and a couple of the last line of error below:
INCAR--
error--
Plz find INCAR and a couple of the last line of error below:
INCAR--
Code: Select all
SYSTEM = GRPH
Electronic Relaxation 1
ISTART = 0
ICHARG = 2
ISPIN = 2
LWAVE =.False.
# NELMIN = 8
PREC = High
# NBANDS = 60
# ENCUT = 500
# ENAUG = 2275
LREAL = A
EDIFF = 1E-5
EDIFFG = -0.005
NSW = 1500
IBRION = 2
ISIF = 2
IVDW = 11
VDW_S6 = 1.0
VDW_SR = 1.176
# VDW_S8 = 0.722
LVDW= .TRUE.
VDW_C6 = 1.75 24.67
VDW_R0 = 1.452 1.639
# POTIM = 0.3
# PSTRESS = -22.2
DOS related values
ISMEAR = 0;
SIGMA = 0.005
# NGX =64 NGY = 64 NGZ = 98
# NGXF = 128 NGYF =128 NGZF = 196
Code: Select all
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.108192034478E+04 0.15007E+04 -0.23078E+04 18288 0.344E+02 0.499E+01
DAV: 2 0.831675609721E+03 -0.25024E+03 -0.31723E+03 20192 0.139E+02 0.616E+01
DAV: 3 0.823418167251E+03 -0.82574E+01 -0.14896E+02 20896 0.330E+01 0.660E+01
DAV: 4 0.824118487087E+03 0.70032E+00 -0.14678E+01 19648 0.977E+00 0.684E+01
DAV: 5 0.740936615364E+03 -0.83182E+02 -0.76067E+01 17728 0.202E+01 0.977E+01
DAV: 6 0.727521251193E+03 -0.13415E+02 -0.45806E+01 17920 0.101E+01 0.105E+02
DAV: 7 -0.199629089842E+06 -0.20036E+06 -0.14552E+06 28656 0.214E+04 0.265E+02
DAV: 8 -0.449766254500E+05 0.15465E+06 -0.27191E+05 26040 0.506E+03 0.276E+02
DAV: 9 -0.183518626167E+04 0.43141E+05 -0.88465E+03 15560 0.333E+02 0.257E+02
DAV: 10 -0.868961735116E+06 -0.86713E+06 -0.13083E+06 26260 0.948E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 196.00005 new 203.56769
0.347E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.793901674087011E-005
DAV: 11 -0.835653412222E+05 0.78540E+06 -0.23990E+05 18140 0.548E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 203.56769 new 210.46349
0.314E+02
Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8
Application 245234 resources: utime ~6873s, stime ~835s, Rss ~17704360, inblocks ~1412, outblocks ~410224
-
- Administrator
- Posts: 281
- Joined: Mon Sep 24, 2018 9:39 am
Re: on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx"
Please attach a full error report. That is include POSCAR and KPOINTS file.