<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 dir="ltr" class="gmail_attr">Am Do., 26. Mai 2022 um 16:01 Uhr schrieb Maria Fumanal <<a href="mailto:mfumanal@gmail.com">mfumanal@gmail.com</a>>:<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"><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> <br>-- <br>You received this message because you are subscribed to the Google Groups "cp2k" group. <br>To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a rel="nofollow">cp2k+uns...@googlegroups.com</a>>. <br>To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a07282d7-2ccf-4847-9213-2ff78a3a09bdn%40googlegroups.com" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/a07282d7-2ccf-4847-9213-2ff78a3a09bdn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/a07282d7-2ccf-4847-9213-2ff78a3a09bdn%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/a07282d7-2ccf-4847-9213-2ff78a3a09bdn%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. <br> <br>-- <br>You received this message because you are subscribed to the Google Groups "cp2k" group. <br>To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a rel="nofollow">cp2k+uns...@googlegroups.com</a>>. <br>To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/376870b1-e57d-4984-b755-73d05732634dn%40googlegroups.com" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/376870b1-e57d-4984-b755-73d05732634dn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/376870b1-e57d-4984-b755-73d05732634dn%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/376870b1-e57d-4984-b755-73d05732634dn%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. <br></blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0cb361af-307a-4216-ab94-038d6b0de624n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/0cb361af-307a-4216-ab94-038d6b0de624n%40googlegroups.com</a>.<br> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CACM8JBnLeKFUqOhy9v1WgVvEeC0Q0P9cbiq9pM5WsP_Co9XSjA%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACM8JBnLeKFUqOhy9v1WgVvEeC0Q0P9cbiq9pM5WsP_Co9XSjA%40mail.gmail.com</a>.<br />