<div dir="ltr">Dear CP2K developers, I hope this email finds you well, I have been trying to running GEO-OPT for a preysller anion system using DFT_U PLUS. I keep getting errors.<div>I tried both MULLIKEN and MULLIKEN Charge method I was getting the following error messages <p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">*** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative *** <p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"> *** possibly due to unphysical Mulliken charges! *** <p class="gmail-p2" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:13px"> <p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"> 24 OT DIIS 0.80E-01 15.4 3.76939474 -70383.5344358301 -4.05E+04 <p class="gmail-p2" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:13px"> <p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"> *** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative *** *** possibly due to unphysical Mulliken charges! *** </div><div> </div><div>l also tried LOWDIN method, Lowdin method runs smoothly but also gave errors below <p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">*** WARNING in dft_plus_u.F:791 :: This is an experimental version of the ***<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"> ***forces calculation for the DFT+U method LOWDIN*** <p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"> Please guide me, I am a newbie in using cp2k. Thank you in advance</div><div>Regards</div><div>Quadri</div><div> </div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 14 Feb 2024 at 02:53, Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi what "TD-DFT coefficients" are you referring to? If you are talking about the "Excitation amplitudes", these are the square of the TDA excitation vector elements in the canonical orbital basis. Printed are the largest elements only. regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of <a href="mailto:mshakiba.k...@gmail.com" target="_blank">mshakiba.k...@gmail.com</a> <<a href="mailto:mshakiba.kerman.iran@gmail.com" target="_blank">mshakiba.kerman.iran@gmail.com</a>> Sent: Tuesday, February 13, 2024 4:08 PM To: cp2k Subject: [CP2K:19897] TD-DFT coefficients meaning Dear CP2K developers, I wanted to ask about the meaning of the TD-DFT coefficients as printed in CP2K. Are those the coefficients of individual determinants or the coefficients somehow related to the spin-adapted functions (configuration state functions)? Thank you in advance. -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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