[QE-users] charge-density file

[Paolo Giannozzi]

On Thu, Jan 23, 2020 at 11:25 AM Offermans Willem <willem.offermans at vito.be>
wrote:


> My calculations yield a pwscf.save directory, therein I can find a file,
> named charge-density.dat, and not charge-density.xml.
>

charge-density.dat was the old name and format. No problem as long as you
use the same (or similar) version to write and read, but you cannot read an
old file with recent versions

I would also expect to find a wave function file in pwscf.save directory.
> However I could not find it. It should be written by default, right?
>

yes, but for old versions, wavefunctions are inside the directory only if
wf_collect=.true. otherwise they are one level up.

There is a paw.txt file in pwscf.save directory. Is this also useful for a
> possible restart?
>

not sure

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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