epsmat and eps0mat files are not exist, after finishing the epsilon step

[S Shi]

Dear Developers,

I have been doing absorption calculation for a bulk system with 8 atoms in the unit cell but the calculation failed at kernel step.

This is my operation：

After finishing epsilon step successfully( “Job Done" text is written at the end of the output file), there're NO epsmat and eps0mat files exist, and only epsmat.h5 and eps0mat.h5 files has been  generated.

I copied the epsmat.h5 file as epsmat , as well as copied the eps0mat.h5 file as eps0mat, then successfully finish the sigma step ( “Job Done" text is written at the end of the output file).

When running the kernel step,  the same trick was used(copy the epsmat.h5 file as epsmat). Unfortunately, the kernel.out file reported an error: forrtl: severe (24): end-of-file during read, unit 11, file /public1/home/441/kernel/epsmat

Questions：

1.Is it necessary to generate epsmat and eps0mat files , if so, what should I do？

2.Why does the trick of copying file epsmat.h5  to epsmat work in the sigma step but not in the kernel step？

3.How to solve the error in the kernel.out file？

Many thanks in advance and best regards,

Shuyi

[Mauro Del Ben]

Hi Shuyi,

eps0mat/epsmat and eps0mat.h5/epsmat.h5 contain the same data just in a different format (binary vs HDF5). You don't need to rename the files in h5 extension, by default kernel and sigma will look to read from h5 format. Just have the files present at execution and the codes should run fine. 

Best

-M

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[S Shi]

Thanks a lot!

Mauro Del Ben <mde...@lbl.gov>于2022年8月24日 周三02:12写道：