[CP2K-user] Reached the end of the trajectory file for REFTRAJ

sumit agrawal sumitag... at gmail.com
Thu May 6 17:03:26 UTC 2021


Hello cp2k users,

I am trying to calculated bulk phase vibrational spectra. I am following
the tutorial " Computing Bulk Phase Vibrational Spectra with CP2k and
TRAVIS (2018)". I have done  production run of 60000 steps in my HPC. Now
for electron density calculation i am facing some problem. I want to
calculate Raman and IR spectra only.  My first input file is working
correctly where i have started FIRST_SNAPSHOT form 1 to LAST_SNAPSHOT
15993. Now for second input file the FIRST_SNAPSHOT 16001 to LAST_SNAPSHOT
31993 i am facing problem.

It is showing an error "Reached the end of the trajectory file for REFTRAJ.
Number of steps *
 *    |          skipped equal to the number of steps present in the file"

Here i am attaching my second input file and out file.

Please help me on this.
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