[QE-users] charge-density file

[Offermans Willem]

Dear Quantum Espresso friends,

I like to feed my calculations with previously calculated charge-density files.

According to the documentation, setting startingpot=‘file’ should do the trick.
pw.x should then look for a file such as ./pwscf.save/charge-density.xml, though this
might look a bit different according to the settings of outdir and prefix. See snippet of
the documentation below.

My calculations yield a pwscf.save directory, therein I can find a file, named charge-density.dat,
and not charge-density.xml. Does this provide a problem for reading initial charge-densities?

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?

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


https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm822


startingpot     CHARACTER

 Available options are:


'atomic' :

starting potential from atomic charge superposition
(default for scf, *relax, *md)


'file' :

start from existing "charge-density.xml" file in the
directory specified by variables prefix<https://www.quantum-espresso.org/Doc/INPUT_PW.html#prefix> and outdir<https://www.quantum-espresso.org/Doc/INPUT_PW.html#outdir>
For nscf and bands calculation this is the default
and the only sensible possibility.





Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

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