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Hello,

I still am unable to run the initial benchmark file for my VASP install. I have tried everything suggested prior to this post as far as modifying the INCAR file and trying a different LAPACK package.

This is the output that I get.


vasp.4.6.35 3Apr08 complex
POSCAR found : 1 types and 8 ions
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 4
reading WAVECAR
LAPACK: Routine ZPOTRF failed! 1

Can someone please help? I would really like to get this running. Thank you very much.

hmm, strange, The Cu-benchmark runs without problems with vasp.4.6.35.
Which compiler do you use?
-- please check if the LAPACK (fftlib, if you use the one of fftw.org) and the BLAS have been compiled consistetly, i.e. with same compiler(version) as vasp.4.6.35. To be sure about the LAPACK and the FFT3D, please recompile the vasp.4.6.lib and use the lapack_double.o and also use the fft-packages of Jürgen Furthmüller which are provided with vasp.
-- Unless you use the Intel compiler: if this does not help, please re-compile vasp at the lowest optimization level to check whether the error might be due to too high optimization

Hi mlusk,
Check your POSCAR input. I ran into same problem few minutes ago. I have been running vasp without any problem till today, I needed to do some calculations at higher pressure. I set up the POSCAR file and I got an error message:
WARNING: wrap around errors must be expected
LAPACK: Routine ZPOTRF failed! 8
FORTRAN STOP