Dear Vasp users,
I have running the MBJ calculation for LiSrP compound to find a band gap. But I am facing error code as follows
"Error EDDDAV: Call to ZHEGV failed. Returncode = 22 2 24". When I looked in internet I notice it was a problem of LAPACK installation. But I have installed the latest version of LAPACK and compiled vasp. But stil I am facing a same eror.
I am attaching my Inputs below.
INCAR
ISTART=1
ICHARG=0
ENCUT=300
EDIFF=1E-6
NELM=600
ISMEAR=0
ALGO = N
IMIX = 1
###MBJ:
METAGGA=MBJ
LASPH=.TRUE.
LMAXMIX=4
CMBJ=1.2327
POSCAR
Sr2Li2P2
4.39100697
0.86602535 -0.50000009 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.83878663
Sr Li P
2 2 2
Direct
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.50000000
0.33333333 0.66666667 0.25000000
0.66666667 0.33333333 0.75000000
0.33333333 0.66666667 0.75000000
0.66666667 0.33333333 0.25000000
KPOINTS
Automatically generated mesh
144
Reciprocal lattice
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Tetrahedra
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8 2 9 10 10
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8 2 3 5 11
8 3 5 6 11
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4 2 5 10 11
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8 3 4 6 12
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4 6 7 12 15
4 3 6 11 12
8 6 11 12 14
8 6 12 14 15
8 4 4 7 12
4 6 7 12 14
4 4 7 12 12
......
......
......
And I am using latest version of LDA POTCAR which is having kinetic energy density of the core-electrons.
PLEASE HELP ME WITH THIS ISSUE.
Error in MBJ calculation
Moderators: Global Moderator, Moderator
-
fabien_tran1
- Global Moderator
- Posts: 419
- Joined: Mon Sep 13, 2021 11:02 am
Re: Error in MBJ calculation
Hi,
It seems that you did not show the entire KPOINTS file, because there are lines "......" after it. Can you show the complete KPOINTS file? Please, also provide the following:
-OUTCAR file
-The precise name of the LDA POTCAR files that you used
-Details of the calculation: compiler (gfortran, Intel, ...), number of cores, etc.
It seems that you did not show the entire KPOINTS file, because there are lines "......" after it. Can you show the complete KPOINTS file? Please, also provide the following:
-OUTCAR file
-The precise name of the LDA POTCAR files that you used
-Details of the calculation: compiler (gfortran, Intel, ...), number of cores, etc.
-
scanmat_centre
- Newbie
- Posts: 28
- Joined: Mon Feb 01, 2021 1:53 pm
Re: Error in MBJ calculation
I am attaching a K-POINTS and OUTCAR files below
KPOINTS
Automatically generated mesh
144
Reciprocal lattice
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KPOINTS
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Reciprocal lattice
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-
scanmat_centre
- Newbie
- Posts: 28
- Joined: Mon Feb 01, 2021 1:53 pm
Re: Error in MBJ calculation
I have attached the K-POINTS and OUTCAR file with this reply. I have used ifort to compile the VASP. And I am using 4 core for the parallel calculations.
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-
fabien_tran1
- Global Moderator
- Posts: 419
- Joined: Mon Sep 13, 2021 11:02 am
Re: Error in MBJ calculation
Hi,
I have run your MBJ calculation with a more recent version of VASP on Intel (I don't have vasp.5.4.4 compiled on hand) and did not encounter problem (the OUTCAR is attached). Another difference is that my calculation converged quite fast in 21 iterations, while in your case the calculation was not finished after 157 iterations (when the error occurred), which is a bit strange. At the moment, I can not really say if your problem is specific to vasp.5.4.4 or due to something else like LAPACK. For the moment possible suggestions are:
-If you can, to upgrade to a more recent version of VASP.
-To use slightly different settings (e.g., ENCUT, KPOINTS) and hope that the error won't occur.
Meanwhile I will try to compile vasp.5.4.4 and use it for your calculation.
I have run your MBJ calculation with a more recent version of VASP on Intel (I don't have vasp.5.4.4 compiled on hand) and did not encounter problem (the OUTCAR is attached). Another difference is that my calculation converged quite fast in 21 iterations, while in your case the calculation was not finished after 157 iterations (when the error occurred), which is a bit strange. At the moment, I can not really say if your problem is specific to vasp.5.4.4 or due to something else like LAPACK. For the moment possible suggestions are:
-If you can, to upgrade to a more recent version of VASP.
-To use slightly different settings (e.g., ENCUT, KPOINTS) and hope that the error won't occur.
Meanwhile I will try to compile vasp.5.4.4 and use it for your calculation.
You do not have the required permissions to view the files attached to this post.
-
scanmat_centre
- Newbie
- Posts: 28
- Joined: Mon Feb 01, 2021 1:53 pm
Re: Error in MBJ calculation
Thank you for your reply @fabien_tran1. I have tried the MBJ calculation with a new version of vasp (6.2.1). Its ran without any hurdle. Thank you very much for your time.