[CP2K-user] [CP2K:17058] TDDFPT using PBE0 in version 9.1 versus in 4.1

[Maria Fumanal]

Dear Anna,

Thanks a lot, this solved my problem! Now works perfectly.

Best regards,

Maria

El viernes, 27 de mayo de 2022 a las 9:40:38 UTC+2, hehn... at gmail.com 
escribió:

> Dear Maria
>
> the choice of GGA exchange functionals for the first-order correction term 
> of ADMM is restricted. Rerunning your input choosing EXCH_CORRECTION_FUNC 
> PBEX in the ADMM section however works fine for me. 
> Recommendations regarding the cutoff radius for exchange are the same as 
> before; standardly half of the smallest cell vector is a good start. 
>
> Best regards
>
> Anna 
>
> Am Do., 26. Mai 2022 um 16:01 Uhr schrieb Maria Fumanal <mfum... at gmail.com
> >:
>
>> Hello,
>>
>> If I add the truncation section to the previous input that works well 
>> (pbe0_jh.inp/out) as:
>>
>> &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
>> &HF
>> &INTERACTION_POTENTIAL
>> POTENTIAL_TYPE TRUNCATED
>> CUTOFF_RADIUS 5.0
>> T_C_G_DATA t_c_g.dat
>> &END INTERACTION_POTENTIAL
>> &END HF
>> &END XC
>>
>> it complains with the "derivatives bigger than 1 do not work correctly" 
>> error (see attached pbe0_jh_hf.inp/out)
>>
>> I understood that for periodic systems it is necessary to include this 
>> truncation of the HF with cutoff radius half of the smallest cell vector...
>> Is this different in this version?
>>
>> Many thanks,
>>
>> Maria
>>
>> El jueves, 26 de mayo de 2022 a las 13:02:34 UTC+2, jgh escribió:
>>
>>> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>>> Maria Fumanal <mfum... 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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