Dear Prof, Hutter. <div><br></div><div>thank you for your email, I tried my input in the cp2k 5.1 and 6.1 and it worked fine. I guess it should be an issue in the CP2K 7.1 version in daint. </div><div><br></div><div><br></div><div>best, </div><div><br></div><div>Andres <br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, 20 September 2020 at 02:39:00 UTC+2 ha...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi man,<div><br></div><div>I got the same error while running with B3LYP (with the similar &XC section), looks like the &HF section does not support sec-derivatives ? <br><br></div><div>Let me know if you have solved this issue or not.</div><div><br></div><div>Thx</div><div>Haibei</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年9月16日星期三 UTC+8 下午9:18:46<jgh> 写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi
<br>your &XC section works for me using the current trunk version.
<br>I don't know if it's another part of your input or a recent fix
<br>in the code that is responsible.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>--------------------------------------------------------------
<br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" rel="nofollow" target="_blank">++41 44 635 4491</a>
<br>Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" rel="nofollow" target="_blank">++41 44 635 6838</a>
<br>Universität Zürich E-mail: <a rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a rel="nofollow">c...@googlegroups.com</a>>
<br>From: "<a rel="nofollow">andr...@epfl.ch</a>"
<br>Sent by: <a rel="nofollow">c...@googlegroups.com</a>
<br>Date: 09/16/2020 12:26PM
<br>Subject: [CP2K:13908] TDDFT second derivatives
<br>
<br>Dear CP2K Users,
<br>I was wondering if you could help me with something
<br>i am using the CP2K 7.1 version , I am trying to do TDDFT calculations.
<br>however I get this error
<br> *******************************************************************************
<br> * ___ *
<br> * / \ *
<br> * [ABORT] *
<br> * \___/ derivatives bigger than 2 not implemented *
<br> * | *
<br> * O/| *
<br> * /| | *
<br> * / \ xc/xc_xpbe_hole_t_c_lr.F:198 *
<br>
<br> *******************************************************************************
<br>
<br>
<br>
<br>
<br>However in my input i am not considering the PBE HOLE functional and I have included the derivatives. I.was wondering if this is an issue of the version 7?
<br>
<br>
<br>best.
<br>
<br>
<br>Andres
<br> &XC
<br> DENSITY_CUTOFF 1.0000000000000000E-10
<br> GRADIENT_CUTOFF 1.0000000000000000E-10
<br> TAU_CUTOFF 1.0000000000000000E-10
<br> &XC_FUNCTIONAL
<br> &PBE T
<br> SCALE_X 7.5000000000000000E-01
<br> SCALE_C 1.0000000000000000E+00
<br> &END PBE
<br> &END XC_FUNCTIONAL
<br> &HF
<br> FRACTION 2.5000000000000000E-01
<br> &SCREENING
<br> EPS_SCHWARZ 9.9999999999999995E-07
<br> SCREEN_ON_INITIAL_P F
<br> &END SCREENING
<br> &INTERACTION_POTENTIAL
<br> POTENTIAL_TYPE TRUNCATED
<br> CUTOFF_RADIUS 6.0000000000000000E+00
<br> T_C_G_DATA t_c_g.dat
<br> &END INTERACTION_POTENTIAL
<br> &MEMORY
<br> EPS_STORAGE_SCALING 1.0000000000000001E-01
<br> MAX_MEMORY 120000
<br> &END MEMORY
<br> &END HF
<br> &XC_GRID
<br> XC_DERIV SPLINE2_SMOOTH # this is needed for the 2nd derivatives of the XC functional
<br> &END XC_GRID
<br> &VDW_POTENTIAL
<br> POTENTIAL_TYPE PAIR_POTENTIAL
<br> &PAIR_POTENTIAL
<br> R_CUTOFF 1.0000000000000005E+01
<br> TYPE DFTD3(BJ)
<br> PARAMETER_FILE_NAME dftd3.dat
<br> REFERENCE_FUNCTIONAL PBE0
<br> D3BJ_SCALING 1.000 0.4145 1.2177 4.8593
<br> &END PAIR_POTENTIAL
<br> &END VDW_POTENTIAL
<br>
<br> &END XC
<br>
<br>
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