Problems simulating Cu 211 facet

[ian_brewis]

I've recently been trying to run a relaxation calculation for a Cu 211 facet but have been getting the error:

Error EDDDAV: Call to ZHEGV failed. Returncode = 11 2 16

I'm not sure what might be going wrong and was wondering if anyone would be able to help?
Here's my input files, the POTCAR file used is the standard Cu PBE pseudopotential file:

POSCAR
Cu
1.0
12.5227279663 0.0000000000 0.0000000000
0.0000000000 10.2247638702 0.0000000000
0.0000000000 0.0000000000 8.8549051285
Cu
112
Cartesian
0.000000000 0.000000000 0.000000000
0.000000000 5.112381630 0.000000000
6.261363610 0.000000000 0.000000000
6.261363610 5.112381630 0.000000000
0.000000000 2.556190663 4.427451773
0.000000000 7.668572293 4.427451773
6.261363610 2.556190663 4.427451773
6.261363610 7.668572293 4.427451773
2.087121950 0.000000000 5.903269734
2.087121950 5.112381630 5.903269734
8.348485560 0.000000000 5.903269734
8.348485560 5.112381630 5.903269734
4.174243526 2.556190663 7.379086376
4.174243526 7.668572293 7.379086376
10.435607136 2.556190663 7.379086376
10.435607136 7.668572293 7.379086376
2.087121950 2.556190663 1.475817697
2.087121950 7.668572293 1.475817697
8.348485560 2.556190663 1.475817697
8.348485560 7.668572293 1.475817697
4.174243526 0.000000000 2.951634867
4.174243526 5.112381630 2.951634867
10.435607136 0.000000000 2.951634867
10.435607136 5.112381630 2.951634867
2.087119897 0.000000000 1.475816642
2.087119897 5.112381630 1.475816642
8.348483320 0.000000000 1.475816642
8.348483320 5.112381630 1.475816642
2.087119897 2.556190663 5.903268678
2.087119897 7.668572293 5.903268678
8.348483320 2.556190663 5.903268678
8.348483320 7.668572293 5.903268678
4.174240914 0.000000000 7.379085848
4.174240914 5.112381630 7.379085848
10.435604897 0.000000000 7.379085848
10.435604897 5.112381630 7.379085848
0.000000000 2.556190663 0.000000000
0.000000000 7.668572293 0.000000000
6.261363610 2.556190663 0.000000000
6.261363610 7.668572293 0.000000000
4.174240914 2.556190663 2.951634339
4.174240914 7.668572293 2.951634339
10.435604897 2.556190663 2.951634339
10.435604897 7.668572293 2.951634339
0.000000000 0.000000000 4.427451773
0.000000000 5.112381630 4.427451773
6.261363610 0.000000000 4.427451773
6.261363610 5.112381630 4.427451773
2.087121390 2.556190663 5.903268678
2.087121390 7.668572293 5.903268678
8.348485560 2.556190663 5.903268678
8.348485560 7.668572293 5.903268678
4.174242780 0.000000000 7.379086903
4.174242780 5.112381630 7.379086903
10.435606390 0.000000000 7.379086903
10.435606390 5.112381630 7.379086903
2.087121390 0.000000000 1.475817170
2.087121390 5.112381630 1.475817170
8.348485560 0.000000000 1.475817170
8.348485560 5.112381630 1.475817170
4.174242780 2.556190663 2.951634339
4.174242780 7.668572293 2.951634339
10.435606390 2.556190663 2.951634339
10.435606390 7.668572293 2.951634339
0.000000000 1.278095331 2.213725886
0.000000000 6.390476809 2.213725886
6.261363610 1.278095331 2.213725886
6.261363610 6.390476809 2.213725886
0.000000000 3.834286147 6.641177791
0.000000000 8.946667777 6.641177791
6.261363610 3.834286147 6.641177791
6.261363610 8.946667777 6.641177791
2.087121950 1.278095331 8.116994433
2.087121950 6.390476809 8.116994433
8.348485560 1.278095331 8.116994433
8.348485560 6.390476809 8.116994433
4.174243526 3.834286147 0.737908651
4.174243526 8.946667777 0.737908651
10.435607136 3.834286147 0.737908651
10.435607136 8.946667777 0.737908651
2.087121950 3.834286147 3.689543188
2.087121950 8.946667777 3.689543188
8.348485560 3.834286147 3.689543188
8.348485560 8.946667777 3.689543188
4.174243526 1.278095331 5.165359566
4.174243526 6.390476809 5.165359566
10.435607136 1.278095331 5.165359566
10.435607136 6.390476809 5.165359566
0.000000000 3.834286147 2.213725886
0.000000000 8.946667777 2.213725886
6.261363610 3.834286147 2.213725886
6.261363610 8.946667777 2.213725886
0.000000000 1.278095255 6.641177791
0.000000000 6.390476809 6.641177791
6.261363610 1.278095255 6.641177791
6.261363610 6.390476809 6.641177791
2.087121950 3.834286147 8.116994433
2.087121950 8.946667777 8.116994433
8.348485560 3.834286147 8.116994433
8.348485560 8.946667777 8.116994433
4.174243526 1.278095255 0.737908651
4.174243526 6.390476809 0.737908651
10.435607136 1.278095255 0.737908651
10.435607136 6.390476809 0.737908651
2.087121950 1.278095255 3.689543188
2.087121950 6.390476809 3.689543188
8.348485560 1.278095255 3.689543188
8.348485560 6.390476809 3.689543188
4.174243526 3.834286147 5.165359566
4.174243526 8.946667777 5.165359566
10.435607136 3.834286147 5.165359566
10.435607136 8.946667777 5.165359566

KPOINTS
Cu 211 surface
0
Monkhorst-Pack
4 4 1
0 0 0

INCAR

SYTEM=Cu
PSTRESS=000 # in kBar (1kB=0.1GPa) # for hand modification
#NBANDS=XX # for hand modification
#IALGO=48 # for hand modification
#incar
LPLANE=.TRUE. # parallelization
NPAR=4 # seems to give good results with all MPI
NSIM=4 # tune size vector/matrix product
LSCALU=.FALSE. # neglect scalapack
IBRION=2 # relax with Conjugate Gradient
NSW=51 # relax for long
ISIF=3 # relax appropriately
ISYM=2 # SYMMMETRY=ON
LWAVE=.TRUE. # WAVECAR=ON
LCHARG=.TRUE. # CHGCAR=ON
PREC=Accurate # avoid wrap around errors
ENMAX=500 # EMAX specifies the upper boundary of the energy range for the evaluation of the DOS
LREAL=.FALSE. # reciprocal space projection technique
EDIFF=1E-7 # high accuracy required
ALGO=Normal # ALGO = Normal: will select, IALGO=38 (blocked Davidson block iteration scheme)
ISMEAR=1 # for metal
SIGMA=0.1 # for metal
ISPIN=1 # SPIN=OFF

[henrique_miranda]

When running with this POSCAR I see this warning:

Code: Select all

 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The distance between some ions is very small. Please check the          |
|     nearest-neighbor list in the OUTCAR file.                               |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

Do you see it as well?
Maybe there is something wrong with your POSCAR

[ian_brewis]

I've seen the same error message you posted in my script. Do you have any suggestions on what may be wrong in my POSCAR file to be making this error occur?

[henrique_miranda]

Yes, you should follow the advice in the error message and check the nearest neighbors list in the OUTCAR file.
There you will see that some atoms have a nearest neighbour with 0 distance.
This likely means that you have a repeated atom in your POSCAR file.

[ian_brewis]

Thank you for your help. I've removed the repeated atoms that were in the POSCAR, however I still encounter the error:

Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8

I have tried adjusting ALGO to remove this error, however the simulation ends abruptly regardless. Could you suggest any other way to resolve this issue?

[henrique_miranda]

Could you please post the new POSCAR file you are using?
It is helpful if you provide the OUTCAR, OSZICAR, and the output in the terminal as well.