Basis set file name differs in the output and the input file
Tamás Bihari
tamas... at gmail.com
Thu Jul 14 14:26:05 UTC 2016
Dear All,
We are testing a freshly compiled 3.0 version of CP2K, and in the output we
noticed a suspicious error-like behavior in the beginning of the run.
We requested to use the following basis set and potential file:
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
While this line was present in the output.
GLOBAL| Basis set file name GTH_POTENTIA
In the earlier versions (2.5.1) we have used the same input file and the
output was always consistent with the input.
What is the problem?
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