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Error when running example #2

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felipeZ opened this issue Feb 25, 2019 · 1 comment · Fixed by #3
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Error when running example #2

felipeZ opened this issue Feb 25, 2019 · 1 comment · Fixed by #3
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@felipeZ
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felipeZ commented Feb 25, 2019

When running the example at xtp-tutorials/tools/dftgwbse_CH4, I get the following error:

.. ... 2019-2-13 12:50:12 Electric Dipole is[e*bohr]:
                 dx=-2.87142264072e-05
                 dy=0.000595136421014
                 dz=0.000425607370249
... ... Writing result to system_dft.orb
... ... Parsing DFT data from system.log and system.gbw
... ... Readingsystem.log failed
(END)

There are not Readingsystem.log file.

@felipeZ felipeZ added the bug Something isn't working label Feb 25, 2019
@JensWehner
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dftgwbse.xml tries to parse system.log instead of system_dft.orb, so the input option is incorrect.

@felipeZ felipeZ closed this as completed Mar 6, 2019
@JensWehner JensWehner reopened this Mar 6, 2019
@JensWehner JensWehner mentioned this issue Mar 6, 2019
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