[CP2K-user] [CP2K:17510] Re: REFTRAJ for LINRES

[Ronald Cohen]

Besides the basis set issues, I have a question about reftraj. I have
the proper inputs for reftraj now and it is running with linres, but I
am a little worried if it is doing the right thing. When it goes to a
new snapshot, I wonder if it is redoing the linear response
calculation or just using the files. The output shows for example:
INRES| Writing response functions to the restart file
<HSTISH-RESTART-nmr_dxp-2.lr>
 LINRES| Reading response wavefunctions from the restart file
<HSTISH-RESTART-nmr_dxp-3.lr>
         Response to the perturbation operators (dk-dl)xp up to state
805 have been read from restart
 LINRES| Writing response functions to the restart file
<HSTISH-RESTART-nmr_dxp-3.lr>

But  I do not see where it is recomputing the 805 states--it seems tro
just read from the file.

Sincerely,

Ron

---
Ron Cohen
recohen3 at gmail.com
skypename: ronaldcohen
twitter: @recohen3

On Thu, Aug 11, 2022 at 7:55 AM Ronald Cohen <recohen3 at gmail.com> wrote:
>
> The problems I have been having with NMR seem to be related to the basis sets. I was using the pcSseg basis sets, which seems to work fine for molecules, but was getting huge unphysical chemical shifts for periodic crystals (*****).  When I switched to EMSL 6-31G** I am getting reasonable numbers.
>
> Ron
>
>
> --
> Ron Cohen
> recohen3 at gmail.com
> On Jul 27, 2022, 4:27 AM -0400, Marcella Iannuzzi <marci.akira at gmail.com>, wrote:
>
> Dear Ron,
>
> I am on vacations and I could not look into you issues more carefully.
> In principle the calculation of properties should work along REFTRAJ, and also LINRES properties should be activated as a post_scf calculation
> after every SCF.
> See the module qs_energy_utils.F  and subroutine qs_energies_properties
> Concerning the not orthogonal box, I went through the tests I have archived and indeed they are all with orthorhombic cells.
> This is probably something that should  be tested more in depth.
>
> Best
> Marcella
>
> On Tuesday, July 26, 2022 at 9:47:20 PM UTC+2 reco... at gmail.com wrote:
>>
>> Is it possible to use REFTRAJ for LINRES calculations, or only for energies and forces? Thank you,
>> Ron Cohen
>>
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