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Error in MBJ calculation

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Error in MBJ calculation

Posted: Wed Apr 27, 2022 2:34 pm
by scanmat_centre
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
0.00000000000000 0.00000000000000 0.00000000000000 1
0.14285714285714 0.00000000000000 0.00000000000000 6
0.28571428571429 0.00000000000000 0.00000000000000 6
0.42857142857143 0.00000000000000 0.00000000000000 6
0.14285714285714 0.14285714285714 0.00000000000000 6
0.28571428571429 0.14285714285714 0.00000000000000 12
0.42857142857143 0.14285714285714 0.00000000000000 6
0.28571428571429 0.28571428571429 0.00000000000000 6
0.00000000000000 0.00000000000000 0.25000000000000 2
0.14285714285714 0.00000000000000 0.25000000000000 12
0.28571428571429 0.00000000000000 0.25000000000000 12
0.42857142857143 0.00000000000000 0.25000000000000 12
0.14285714285714 0.14285714285714 0.25000000000000 12
0.28571428571429 0.14285714285714 0.25000000000000 24
0.42857142857143 0.14285714285714 0.25000000000000 12
0.28571428571429 0.28571428571429 0.25000000000000 12
0.00000000000000 0.00000000000000 0.50000000000000 1
0.14285714285714 0.00000000000000 0.50000000000000 6
0.28571428571429 0.00000000000000 0.50000000000000 6
0.42857142857143 0.00000000000000 0.50000000000000 6
0.14285714285714 0.14285714285714 0.50000000000000 6
0.28571428571429 0.14285714285714 0.50000000000000 12
0.42857142857143 0.14285714285714 0.50000000000000 6
0.28571428571429 0.28571428571429 0.50000000000000 6
0.00000 0.00000 0.00000 0
0.01724 0.00000 0.00000 0
0.03448 0.00000 0.00000 0
0.05172 0.00000 0.00000 0
0.06897 0.00000 0.00000 0
0.08621 0.00000 0.00000 0
0.10345 0.00000 0.00000 0
0.12069 0.00000 0.00000 0
0.13793 0.00000 0.00000 0
0.15517 0.00000 0.00000 0
0.17241 0.00000 0.00000 0
0.18966 0.00000 0.00000 0
0.20690 0.00000 0.00000 0
0.22414 0.00000 0.00000 0
0.24138 0.00000 0.00000 0
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0.29310 0.00000 0.00000 0
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0.32759 0.00000 0.00000 0
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0.46552 0.06897 0.00000 0
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0.45402 0.09195 0.00000 0
0.44828 0.10345 0.00000 0
0.44253 0.11494 0.00000 0
0.43678 0.12644 0.00000 0
0.43103 0.13793 0.00000 0
0.42529 0.14943 0.00000 0
0.41954 0.16092 0.00000 0
0.41379 0.17241 0.00000 0
0.40805 0.18391 0.00000 0
0.40230 0.19540 0.00000 0
0.39655 0.20690 0.00000 0
0.39080 0.21839 0.00000 0
0.38506 0.22989 0.00000 0
0.37931 0.24138 0.00000 0
0.37356 0.25287 0.00000 0
0.36782 0.26437 0.00000 0
0.36207 0.27586 0.00000 0
0.35632 0.28736 0.00000 0
0.35057 0.29885 0.00000 0
0.34483 0.31034 0.00000 0
0.33908 0.32184 0.00000 0
0.33333 0.33333 0.00000 0
0.33333 0.33333 0.00000 0
0.32184 0.32184 0.00000 0
0.31034 0.31034 0.00000 0
0.29885 0.29885 0.00000 0
0.28736 0.28736 0.00000 0
0.27586 0.27586 0.00000 0
0.26437 0.26437 0.00000 0
0.25287 0.25287 0.00000 0
0.24138 0.24138 0.00000 0
0.22989 0.22989 0.00000 0
0.21839 0.21839 0.00000 0
0.20690 0.20690 0.00000 0
0.19540 0.19540 0.00000 0
0.18391 0.18391 0.00000 0
0.17241 0.17241 0.00000 0
0.16092 0.16092 0.00000 0
0.14943 0.14943 0.00000 0
0.13793 0.13793 0.00000 0
0.12644 0.12644 0.00000 0
0.11494 0.11494 0.00000 0
0.10345 0.10345 0.00000 0
0.09195 0.09195 0.00000 0
0.08046 0.08046 0.00000 0
0.06897 0.06897 0.00000 0
0.05747 0.05747 0.00000 0
0.04598 0.04598 0.00000 0
0.03448 0.03448 0.00000 0
0.02299 0.02299 0.00000 0
0.01149 0.01149 0.00000 0
0.00000 0.00000 0.00000 0
0.00000 0.00000 0.00000 0
0.00000 0.00000 0.01724 0
0.00000 0.00000 0.03448 0
0.00000 0.00000 0.05172 0
0.00000 0.00000 0.06897 0
0.00000 0.00000 0.08621 0
0.00000 0.00000 0.10345 0
0.00000 0.00000 0.12069 0
0.00000 0.00000 0.13793 0
0.00000 0.00000 0.15517 0
0.00000 0.00000 0.17241 0
0.00000 0.00000 0.18966 0
0.00000 0.00000 0.20690 0
0.00000 0.00000 0.22414 0
0.00000 0.00000 0.24138 0
0.00000 0.00000 0.25862 0
0.00000 0.00000 0.27586 0
0.00000 0.00000 0.29310 0
0.00000 0.00000 0.31034 0
0.00000 0.00000 0.32759 0
0.00000 0.00000 0.34483 0
0.00000 0.00000 0.36207 0
0.00000 0.00000 0.37931 0
0.00000 0.00000 0.39655 0
0.00000 0.00000 0.41379 0
0.00000 0.00000 0.43103 0
0.00000 0.00000 0.44828 0
0.00000 0.00000 0.46552 0
0.00000 0.00000 0.48276 0
0.00000 0.00000 0.50000 0
Tetrahedra
210 0.00085034013605
8 1 2 2 10
8 2 2 5 10
4 2 5 10 13
4 1 2 9 10
8 2 9 10 10
8 2 10 10 13
8 2 3 5 11
8 3 5 6 11
4 5 6 11 14
4 2 5 10 11
8 5 10 11 13
8 5 11 13 14
8 3 4 6 12
8 4 6 7 12
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.

Re: Error in MBJ calculation

Posted: Fri Apr 29, 2022 2:34 pm
by fabien_tran1
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.

Re: Error in MBJ calculation

Posted: Sat Apr 30, 2022 9:47 am
by scanmat_centre
I am attaching a K-POINTS and OUTCAR files below

KPOINTS
Automatically generated mesh
144
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.14285714285714 0.00000000000000 0.00000000000000 6
0.28571428571429 0.00000000000000 0.00000000000000 6
0.42857142857143 0.00000000000000 0.00000000000000 6
0.14285714285714 0.14285714285714 0.00000000000000 6
0.28571428571429 0.14285714285714 0.00000000000000 12
0.42857142857143 0.14285714285714 0.00000000000000 6
0.28571428571429 0.28571428571429 0.00000000000000 6
0.00000000000000 0.00000000000000 0.25000000000000 2
0.14285714285714 0.00000000000000 0.25000000000000 12
0.28571428571429 0.00000000000000 0.25000000000000 12
0.42857142857143 0.00000000000000 0.25000000000000 12
0.14285714285714 0.14285714285714 0.25000000000000 12
0.28571428571429 0.14285714285714 0.25000000000000 24
0.42857142857143 0.14285714285714 0.25000000000000 12
0.28571428571429 0.28571428571429 0.25000000000000 12
0.00000000000000 0.00000000000000 0.50000000000000 1
0.14285714285714 0.00000000000000 0.50000000000000 6
0.28571428571429 0.00000000000000 0.50000000000000 6
0.42857142857143 0.00000000000000 0.50000000000000 6
0.14285714285714 0.14285714285714 0.50000000000000 6
0.28571428571429 0.14285714285714 0.50000000000000 12
0.42857142857143 0.14285714285714 0.50000000000000 6
0.28571428571429 0.28571428571429 0.50000000000000 6
0.00000 0.00000 0.00000 0
0.01724 0.00000 0.00000 0
0.03448 0.00000 0.00000 0
0.05172 0.00000 0.00000 0
0.06897 0.00000 0.00000 0
0.08621 0.00000 0.00000 0
0.10345 0.00000 0.00000 0
0.12069 0.00000 0.00000 0
0.13793 0.00000 0.00000 0
0.15517 0.00000 0.00000 0
0.17241 0.00000 0.00000 0
0.18966 0.00000 0.00000 0
0.20690 0.00000 0.00000 0
0.22414 0.00000 0.00000 0
0.24138 0.00000 0.00000 0
0.25862 0.00000 0.00000 0
0.27586 0.00000 0.00000 0
0.29310 0.00000 0.00000 0
0.31034 0.00000 0.00000 0
0.32759 0.00000 0.00000 0
0.34483 0.00000 0.00000 0
0.36207 0.00000 0.00000 0
0.37931 0.00000 0.00000 0
0.39655 0.00000 0.00000 0
0.41379 0.00000 0.00000 0
0.43103 0.00000 0.00000 0
0.44828 0.00000 0.00000 0
0.46552 0.00000 0.00000 0
0.48276 0.00000 0.00000 0
0.50000 0.00000 0.00000 0
0.50000 0.00000 0.00000 0
0.49425 0.01149 0.00000 0
0.48851 0.02299 0.00000 0
0.48276 0.03448 0.00000 0
0.47701 0.04598 0.00000 0
0.47126 0.05747 0.00000 0
0.46552 0.06897 0.00000 0
0.45977 0.08046 0.00000 0
0.45402 0.09195 0.00000 0
0.44828 0.10345 0.00000 0
0.44253 0.11494 0.00000 0
0.43678 0.12644 0.00000 0
0.43103 0.13793 0.00000 0
0.42529 0.14943 0.00000 0
0.41954 0.16092 0.00000 0
0.41379 0.17241 0.00000 0
0.40805 0.18391 0.00000 0
0.40230 0.19540 0.00000 0
0.39655 0.20690 0.00000 0
0.39080 0.21839 0.00000 0
0.38506 0.22989 0.00000 0
0.37931 0.24138 0.00000 0
0.37356 0.25287 0.00000 0
0.36782 0.26437 0.00000 0
0.36207 0.27586 0.00000 0
0.35632 0.28736 0.00000 0
0.35057 0.29885 0.00000 0
0.34483 0.31034 0.00000 0
0.33908 0.32184 0.00000 0
0.33333 0.33333 0.00000 0
0.33333 0.33333 0.00000 0
0.32184 0.32184 0.00000 0
0.31034 0.31034 0.00000 0
0.29885 0.29885 0.00000 0
0.28736 0.28736 0.00000 0
0.27586 0.27586 0.00000 0
0.26437 0.26437 0.00000 0
0.25287 0.25287 0.00000 0
0.24138 0.24138 0.00000 0
0.22989 0.22989 0.00000 0
0.21839 0.21839 0.00000 0
0.20690 0.20690 0.00000 0
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Tetrahedra
210 0.00085034013605
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8 3 4 6 12
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4 9 17 18 18

Re: Error in MBJ calculation

Posted: Sat Apr 30, 2022 9:50 am
by scanmat_centre
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.

Re: Error in MBJ calculation

Posted: Mon May 02, 2022 2:43 pm
by fabien_tran1
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.

Re: Error in MBJ calculation

Posted: Wed May 04, 2022 9:22 am
by scanmat_centre
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.
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