[CP2K-user] [CP2K:17045] TDDFPT using PBE0 in version 9.1 versus in 4.1

[Jürg Hutter]

Hi

you can specify a truncated potential:

        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE TRUNCATED
          CUTOFF_RADIUS 5.0
          T_C_G_DATA t_c_g.dat
        &END

The long range correction only makes a significant contribution for very small
cutoff radius. I would not use it.

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Maria Fumanal <mfumanal at gmail.com>
Sent: Thursday, May 26, 2022 10:59 AM
To: cp2k
Subject: Re: [CP2K:17041] TDDFPT using PBE0 in version 9.1 versus in 4.1

Thanks a lot for your answer, this input works well  with 9.1 and gives (almost) same results than with the 4.1 version

I see however that now HF truncation is no longer specified, is it still considered though?
Another question I have is if it would be possible to use Longe Range correction and how to specify it?

Many thanks,

El miércoles, 25 de mayo de 2022 a las 14:15:15 UTC+2, jgh escribió:
Hi

this input should work with the current Trunk version of CP2K. You can find many
examples in tests/QS/regtests-tddfpt-*
Please note that we recently fixed a bug in the HFX-tddft code.

best, Juerg

&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL FULL
NSTATES 5
MAX_ITER 50
CONVERGENCE [eV] 1.0e-7
&END TDDFPT
&END PROPERTIES
&DFT
&QS
METHOD GPW
&END QS
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD basis_projection
ADMM_PURIFICATION_METHOD none
&END
&XC
&XC_FUNCTIONAL PBE0
&END
&END XC
........

________________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Maria Fumanal <mfum... at gmail.com>
Sent: Tuesday, May 24, 2022 5:22 PM
To: cp2k
Subject: [CP2K:17029] TDDFPT using PBE0 in version 9.1 versus in 4.1

Dear CP2K community,

I wanted to reproduce the TDDFPT results of a small system obtained with PBE0 with CP2K 4.1 and 9.1,
but I have seen that the TDDFPT input section has changed a lot and I do not manage to make it work to obtain the same results.

with CP2K 4.1 the simplest TDDFPT input I used to use is (see pbe0_41.inp/out):

&TDDFPT
NSTATES 3
MAX_ITER 2000
CONVERGENCE [eV] 1.0e-4
&MGRID
CUTOFF 200
&END
&END TDDFPT

This above does not work with the 9.1 version anymore.
The only way I have manage to make it work without failing is specifying the &XC subsection this way:

&TDDFPT
&XC
&XC_FUNCTIONAL
&PBE
SCALE_X 0.75
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&END XC
NSTATES 3
MAX_ITER 2000
CONVERGENCE [eV] 1.0e-4
&MGRID
CUTOFF 200 # separate cutoff for TDDFPT calc
&END
&END TDDFPT

It works but the TDDFPT results I obtained are very far from the ones I get with the older version. (see pbe0_91_XC.inp/out)

If I do not specify this &XC section it fails (see pbe0_91.inp/out, error "derivatives bigger than 1 do not work correctly ")

If I specify the same &XC settings than for the Ground State including the &HF section, &vdW_POTENTIAL, etc it fails (see pbe0_91_XC_HF.inp/out, error "ADMM is not implemented for a TDDFT kernel XC-functional which is different from the one used for the ground-state calculation. A ground-state 'admm_env' cannot be reused.)

Does anyone know why this is happening and how to solve it?

Thanks a lot in advance,

Maria

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