paw.txt not copied for lda+u calculations. This is an issue with pre-3 versions, but I believe it is also an issue with version 3+

[jjkas]

paw.txt needs to be copied from DFT/Out/system.save to the DFT/nscf_dir/Out/system.save or nscf run fails. In 2.9.6.3, the following fix works: insert at line 1094 of dft.pl: if( -e "../Out/$qe_data_files{'prefix'}.save/paw.txt" ) { copy "../Out/$qe_data_files{'prefix'}.save/paw.txt", "Out/$qe_data_files{$prefix}.save/paw.txt"; }

I think this also may need to be fixed in v 3.

[jtv3]

Which version of QE?

[jjkas]

qe-7.0 is the version.

On Tue, Oct 4, 2022 at 8:11 AM John Vinson @.***> wrote:

Which version of QE?

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[jtv3]

This should only happen if using PAW/Ultrasoft pseudopotentials. These aren't supported in OCEAN. I'm going to close this