"LAPACK: Routine ZPOTRF failed" error occurred in VASP CI-NEB calculation.

Message

tracy · #1 Post by **tracy** » Mon Apr 06, 2009 9:15 pm

Hi,
I used interpolatePOS to generate 13 images which are written in 13 subdirectories named 00, 01, 02.....10, 11, 12. Then I did a CI-NEB calculation to found the transition state of my supercell, but VASP stopped with a error said "LAPACK: Routine ZPOTRF failed", also there is a warning :"The distance between some ions is very small". I don't know what the problems are. Could you please help me figure it out? I would appreciate your help! INCAR and out file are attached. Also My POSCAR file for interpolatePOS is attached
INCAR:
SYSTEM= transition state
PREC=Med
EDIFF=1e-05
EDIFFG=-0.01
ISMEAR=1
SIGMA=0.1
VOSKOWN=1
IBRION=3
#IBRION=1
LCLIMB=.TRUE
ICHAIN=0
SPRING=-5
LREAL=Auto
IMAGES=11
ISIF=2
POTIM=0.01
NSW=100
ISPIN=2
MAGMOM=32*4 0
ENCUT=350.0

out file:
01/POSCAR found : 2 types and 33 ions
LDA part: xc-table for Ceperly-Alder, Vosko type interpolation para-ferro
00/POSCAR found : 2 types and 33 ions
12/POSCAR found : 2 types and 33 ions

-----------------------------------------------------------------------------
| |
| 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 neigbor list in the OUTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------

POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 14
reading WAVECAR
LAPACK: Routine ZPOTRF failed! 21

POSCAR:

rep 13
3.4838013
2 0 0
0 2 0
0 0 2
32 1
C
0.000000 0.000000 0.000000
1.000000 0.000000 0.000000
0.000000 0.000000 1.000000
0.000000 1.000000 0.000000
1.000000 0.000000 1.000000
0.000000 1.000000 1.000000
1.000000 1.000000 0.000000
1.000000 1.000000 1.000000
0.500000 0.500000 0.000000
1.500000 0.500000 0.000000
0.500000 0.500000 1.000000
0.500000 1.500000 0.000000
1.500000 0.500000 1.000000
0.500000 1.500000 1.000000
1.500000 1.500000 0.000000
1.500000 1.500000 1.000000
0.500000 0.000000 0.500000
1.500000 0.000000 0.500000
0.500000 0.000000 1.500000
0.500000 1.000000 0.500000
1.500000 0.000000 1.500000
0.500000 1.000000 1.500000
1.500000 1.000000 0.500000
1.500000 1.000000 1.500000
0.000000 0.500000 0.500000
1.000000 0.500000 0.500000
0.000000 0.500000 1.500000
0.000000 1.500000 0.500000
1.000000 0.500000 1.500000
0.000000 1.500000 1.500000
1.000000 1.500000 0.500000
1.000000 1.500000 1.500000
0.000000 0.000000 0.500000
Fe32:
3.4838013
2 0 0
0 2 0
0 0 2
32 1
C
0.000000 0.000000 0.000000
1.000000 0.000000 0.000000
0.000000 0.000000 1.000000
0.000000 1.000000 0.000000
1.000000 0.000000 1.000000
0.000000 1.000000 1.000000
1.000000 1.000000 0.000000
1.000000 1.000000 1.000000
0.500000 0.500000 0.000000
1.500000 0.500000 0.000000
0.500000 0.500000 1.000000
0.500000 1.500000 0.000000
1.500000 0.500000 1.000000
0.500000 1.500000 1.000000
1.500000 1.500000 0.000000
1.500000 1.500000 1.000000
0.500000 0.000000 0.500000
1.500000 0.000000 0.500000
0.500000 0.000000 1.500000
0.500000 1.000000 0.500000
1.500000 0.000000 1.500000
0.500000 1.000000 1.500000
1.500000 1.000000 0.500000
1.500000 1.000000 1.500000
0.000000 0.500000 0.500000
1.000000 0.500000 0.500000
0.000000 0.500000 1.500000
0.000000 1.500000 0.500000
1.000000 0.500000 1.500000
0.000000 1.500000 1.500000
1.000000 1.500000 0.500000
1.000000 1.500000 1.500000
0.500000 0.500000 0.500000

tracy · #2 Post by **tracy** » Fri Apr 10, 2009 1:07 am

Has anybody had this problem, "LAPACK: Routine ZPOTRF failed 21", Any comments is welcomed! Thanks a lot!!!

graeme · #3 Post by **graeme** » Fri Apr 10, 2009 2:12 am

Look at your interpolated images along the NEB; some of the images will contain atoms that are too close together. This is most likely causing the lapack error.

#4 Post by **admin** » Fri Apr 10, 2009 4:52 pm

TRACY PLEASE POST YOUR QUESTIONS IN ONE FORUM ONLY,.
Find the answer in the Bugreports forum.
Your POSCAR file is completely unreasonable, please read about the differences to give atomic positions (in carthesian vs direct coordinates) in the online manual, chapter POSCAR

tracy · #5 Post by **tracy** » Sun Apr 12, 2009 2:53 am

Thanks a lot to graeme and admin! You are right, I used the wrong coordinates!
To admin: The reason why I posted in two forum is: After I first posted it in this forum, I realized I should post it in the Bugreports, so I posted it there again. Anyway, I will never do it again:)
Thanks again for your help! Have a nice weekend!
<span class='smallblacktext'>[ Edited Sun Apr 12 2009, 04:29PM ]</span>