LAPACK: Routine ZPOTRF failed

Message

okuno · #1 Post by **okuno** » Tue Oct 28, 2008 5:55 am

Dear Vasp users and administrators.

I'm now tring to calculate the magnetic anisotropies energy of
rather complex magnetic system (with 64 atom and bad symmetry
with impurity)

I had cauculated first SCF run without SO and then cauculate
2nd Non-SCF run with SO

LSORBIT=.TRUE.
ICHARG=11
SAXIS = 0 0 1
NBANDS=2 * number of bands of collinear run

but the calculation stopped with the message

LAPACK: Routine ZPOTRF failed.

it come from the subroutine from choleski2.f90

This error does not always occurs, I found rather complex matrials
that ferri-magneti with impurity and has very bad symmetry.
If I get rid of impurity, I can calculate.

I changed LAPACK BLAS library but same errors occurs.

IALGO=38 (Davidson) =48 RMMI also has a error.

How should we treat such an error?

mlusk · #2 Post by **mlusk** » Tue Feb 03, 2009 3:27 am

I am having same error appear when trying to run VASP for the first time after following installation instructions.

Has this been resolved? Any ideas?
Thanks

#3 Post by **admin** » Tue Feb 03, 2009 2:07 pm

at which electronic step does thi s error occur? Have you tired whether the error persists if you give reasonable starting guesses for MAGMOM and if you reduce the mixing parameters?

mlusk · #4 Post by **mlusk** » Tue Feb 03, 2009 3:17 pm

Hello,

I am installing VASP on an Ubuntu machine. When I run VASP from the install directory, this is the output:

-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| VASP found 21 degrees of freedom |
| the temperature will equal 2*E(kin)/ (degrees of freedom) |
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
| The new definition is more consistent |
| |
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Recently Corning got a patent for the Teter Allan Payne algorithm |
| therefore VASP.4.5 does not support IALGO=8 any longer |
| a much faster algorithm, IALGO=38, is now implemented in VASP |
| this algorithm is a blocked Davidson like method and as reliable as |
| IALGO=8 used to be |
| for ultimate performance IALGO=48 is still the method of choice |
| -- SO MUCH ABOUT PATENTS

|
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <---- |
| |
-----------------------------------------------------------------------------

I tried running a small file, h2o, to see what happened. Here is the output from that attempt:

:~/VASP/work/h2o$ ~/VASP/src/vasp.4.6/vasp
vasp.4.6.35 3Apr08 complex
POSCAR found : 2 types and 3 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
LAPACK: Routine ZPOTRF failed! 1

Thank you.

mlusk · #5 Post by **mlusk** » Wed Feb 04, 2009 2:23 am

Hello,

I've solved the issue with the initial VASP run; I edited the INCAR file and changed the IALGO line.

I am still, however, getting the error LAPACK: Routine ZPOTRF failed when I run other jobs.

Any help is appreciated.
Thank you.

#6 Post by **admin** » Thu Feb 05, 2009 3:17 pm

you are correct: IALGO=8 is copyright-protected and should be replaced by IALGO=38 (which is a little safer than 48).
If the ZPOTRF error occurs in the very first step, please first of all have a look whether your geometry input is resonable to give a reaonable starting density (i.e. check the atomic distances as written in OUTCAR).