Dear Anna,<div><br></div><div>Thanks a lot, this solved my problem! Now works perfectly.</div><div><br></div><div>Best regards,</div><div><br></div><div>Maria<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El viernes, 27 de mayo de 2022 a las 9:40:38 UTC+2, hehn...@gmail.com escribió:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">Dear Maria<div><br></div><div>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. </div><div>Recommendations regarding the cutoff radius for exchange are the same as before; standardly half of the smallest cell vector is a good start. </div><div><br></div><div>Best regards</div><div><br></div><div>Anna </div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Do., 26. Mai 2022 um 16:01 Uhr schrieb Maria Fumanal <<a href data-email-masked rel="nofollow">mfum...@gmail.com</a>>:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div>Hello,</div><div><br></div><div>If I add the truncation section to the previous input that works well (pbe0_jh.inp/out) as:</div><div><br></div><div>&FORCE_EVAL<br>METHOD Quickstep<br>&PROPERTIES<br>&TDDFPT<br>KERNEL FULL<br>NSTATES 5<br>MAX_ITER 50<br>CONVERGENCE [eV] 1.0e-7<br>&END TDDFPT<br>&END PROPERTIES<br>&DFT<br>&QS<br>METHOD GPW<br>&END QS<br>&AUXILIARY_DENSITY_MATRIX_METHOD<br>METHOD basis_projection<br>ADMM_PURIFICATION_METHOD none<br>&END<br>&XC<br>&XC_FUNCTIONAL PBE0<br>&END</div><div><font color="#ff0000">&HF</font></div><font color="#ff0000">&INTERACTION_POTENTIAL<br>POTENTIAL_TYPE TRUNCATED<br>CUTOFF_RADIUS 5.0<br>T_C_G_DATA t_c_g.dat<br></font><div><font color="#ff0000">&END INTERACTION_POTENTIAL</font></div><div><font color="#ff0000">&END HF</font></div><div>&END XC<br></div><div><br></div><div>it complains with the "derivatives bigger than 1 do not work correctly" error (see attached pbe0_jh_hf.inp/out)</div><div><br></div><div>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...</div><div>Is this different in this version?</div><div><br></div><div>Many thanks,</div><div><br></div><div>Maria<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El jueves, 26 de mayo de 2022 a las 13:02:34 UTC+2, jgh escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Hi
<br>
<br>you can specify a truncated potential:
<br>
<br> &INTERACTION_POTENTIAL
<br> POTENTIAL_TYPE TRUNCATED
<br> CUTOFF_RADIUS 5.0
<br> T_C_G_DATA t_c_g.dat
<br> &END
<br>
<br>The long range correction only makes a significant contribution for very small
<br>cutoff radius. I would not use it.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>
<br>________________________________________
<br>From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Maria Fumanal <<a rel="nofollow">mfum...@gmail.com</a>>
<br>Sent: Thursday, May 26, 2022 10:59 AM
<br>To: cp2k
<br>Subject: Re: [CP2K:17041] TDDFPT using PBE0 in version 9.1 versus in 4.1
<br>
<br>Thanks a lot for your answer, this input works well with 9.1 and gives (almost) same results than with the 4.1 version
<br>
<br>I see however that now HF truncation is no longer specified, is it still considered though?
<br>Another question I have is if it would be possible to use Longe Range correction and how to specify it?
<br>
<br>Many thanks,
<br>
<br>El miércoles, 25 de mayo de 2022 a las 14:15:15 UTC+2, jgh escribió:
<br>Hi
<br>
<br>this input should work with the current Trunk version of CP2K. You can find many
<br>examples in tests/QS/regtests-tddfpt-*
<br>Please note that we recently fixed a bug in the HFX-tddft code.
<br>
<br>best, Juerg
<br>
<br>&FORCE_EVAL
<br>METHOD Quickstep
<br>&PROPERTIES
<br>&TDDFPT
<br>KERNEL FULL
<br>NSTATES 5
<br>MAX_ITER 50
<br>CONVERGENCE [eV] 1.0e-7
<br>&END TDDFPT
<br>&END PROPERTIES
<br>&DFT
<br>&QS
<br>METHOD GPW
<br>&END QS
<br>&AUXILIARY_DENSITY_MATRIX_METHOD
<br>METHOD basis_projection
<br>ADMM_PURIFICATION_METHOD none
<br>&END
<br>&XC
<br>&XC_FUNCTIONAL PBE0
<br>&END
<br>&END XC
<br>........
<br>
<br>________________________________________
<br>From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Maria Fumanal <<a rel="nofollow">mfum...@gmail.com</a>>
<br>Sent: Tuesday, May 24, 2022 5:22 PM
<br>To: cp2k
<br>Subject: [CP2K:17029] TDDFPT using PBE0 in version 9.1 versus in 4.1
<br>
<br>Dear CP2K community,
<br>
<br>I wanted to reproduce the TDDFPT results of a small system obtained with PBE0 with CP2K 4.1 and 9.1,
<br>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.
<br>
<br>with CP2K 4.1 the simplest TDDFPT input I used to use is (see pbe0_41.inp/out):
<br>
<br>&TDDFPT
<br>NSTATES 3
<br>MAX_ITER 2000
<br>CONVERGENCE [eV] 1.0e-4
<br>&MGRID
<br>CUTOFF 200
<br>&END
<br>&END TDDFPT
<br>
<br>This above does not work with the 9.1 version anymore.
<br>The only way I have manage to make it work without failing is specifying the &XC subsection this way:
<br>
<br>&TDDFPT
<br>&XC
<br>&XC_FUNCTIONAL
<br>&PBE
<br>SCALE_X 0.75
<br>SCALE_C 1.0
<br>&END PBE
<br>&END XC_FUNCTIONAL
<br>&END XC
<br>NSTATES 3
<br>MAX_ITER 2000
<br>CONVERGENCE [eV] 1.0e-4
<br>&MGRID
<br>CUTOFF 200 # separate cutoff for TDDFPT calc
<br>&END
<br>&END TDDFPT
<br>
<br>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)
<br>
<br>If I do not specify this &XC section it fails (see pbe0_91.inp/out, error "derivatives bigger than 1 do not work correctly ")
<br>
<br>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.)
<br>
<br>Does anyone know why this is happening and how to solve it?
<br>
<br>Thanks a lot in advance,
<br>
<br>Maria
<br>
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