WAVECAR file size limitation?

Message

ye · #1 Post by ye » Thu May 19, 2011 6:11 pm

Does anyone know if VASP has any inherent limitation on the size of the WAVECAR files it can read? Some of my calculations generated WAVECARs exceeding 40GB on Cray XT5, but these files cannot be successfully read in continuation jobs. This may be a minor annoyance in relaxation jobs but probably not a good thing for e.g. DOS calculations. Thanks for your insight.

#2 Post by **admin** » Mon May 23, 2011 7:32 pm

in vasp.4.6, the size of the record length is checked to provide realistic values:
the number of plane waves (or bands+2) * the byte length of a complex number should not exceed 107. --> please check whether this may be the reason why your job cannot continue from WAVECAR

please also notice that ALL parameters (# of k-points, PW-coefficients, lattice parameters, bands,...) should be consistent for a continuation run.

ye · #3 Post by ye » Mon May 23, 2011 11:39 pm

Dear Admin,

Thanks a lot for your reply.

Does this limitation apply to Vasp 5.2?

Does Vasp use single or double precision complex numbers?

ye · #4 Post by ye » Tue May 24, 2011 4:47 am

Assuming double-precision complex numbers (16 bytes), the limit of 10E7 equals 625000 plane waves. Is my understanding correct?

ye · #5 Post by ye » Fri Jul 01, 2011 10:26 pm

Can the 10^7 limit be removed from the source code without affecting the integrity of the results for large systems? Thanks.