REFTRAJ for LINRES

[Ronald Cohen]

Is it possible to use REFTRAJ for LINRES calculations, or only for energies and forces? Thank you,

Ron Cohen

[Marcella Iannuzzi]

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

[Ronald Cohen]

Thank you so much. I have been trying hexagonal ice Ih in a small cell. So far no success with it for linear response. I put this separately in the forum with input and output files. 

Sincerely,

Ron

--
Ron Cohen
reco...@gmail.com

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[Ronald Cohen]

It seems that REFTRAJ is not working with LINRES. I get after the input structure:
===============================================================================
 ENDED LINRES CALCULATION
 ===============================================================================


 -------------------------------------------------------------------------------
 - -
 - DBCSR STATISTICS
in spite of 
&MOTION
 &MD
 ENSEMBLE REFTRAJ
 &REFTRAJ
 EVAL_ENERGY_FORCES .TRUE.
 FIRST_SNAPSHOT 1000
 STRIDE 1000
 TRAJ_FILE_NAME MD-pos.dcd
 VARIABLE_VOLUME .TRUE.
 &END REFTRAJ
 &END MD
&END MOTION

Perhaps dcd will not work here, but I would expect an error message not just a stop.

Sincerely,

Ron

--
Ron Cohen
reco...@gmail.com

[Ronald Cohen]

Really there should be k-points for my nmr ice1h test, but I find this:

 Method not implemented for k-points                *

 *    |                                                                        *

 *  O/|                                                                        *

 * /| |                                                                        *

 * / \                                                kpoint_transitional.F:51 *

 *******************************************************************************

 ===== Routine Calling Stack ===== 

            3 linres_calculation_low

            2 linres_calculation

            1 CP2K

Sincerely,

Ron

---
Ron Cohen
reco...@gmail.com

[Ronald Cohen]

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
reco...@gmail.com

On Jul 27, 2022, 4:27 AM -0400, Marcella Iannuzzi <marci...@gmail.com>, wrote:

[Ronald Cohen]

So I a bit puzzled by basis sets for NMR. x2c-tavpall-s.1 from Basis Set Exchange

give crazy results for NMR. It is not a cut off issue because results change little doubling the cutoff from 100 to 200 Ryd. 

Is there an issue with what basis sets are supported, or is there a problem with the cp2k formats from www.basissetexchange.org?

There are no error messages.

I changed the subject for this post.

Thank you!

Sincerely,

Ron

# Version v0.9
# https://www.basissetexchange.org
#----------------------------------------------------------------------
#   Basis set: x2c-TZVPall-2c
# Description: x2c-TZVPall-2c

[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
reco...@gmail.com

skypename: ronaldcohen
twitter: @recohen3