From cy22resch11027 at iith.ac.in Fri Oct 28 11:47:18 2022 From: cy22resch11027 at iith.ac.in (Ibtesham Tarannum) Date: Fri, 28 Oct 2022 15:17:18 +0530 Subject: [ADF-LIST] Issue in SCF convergence of EDA Message-ID: Dear ADF Support Team, I have an issue in the EDA calculation on ADF. I have run a few EDA calculations and getting this type of error (attached screenshot) in all the cases. Everything looks fine but don't know why it is saying "NORMAL TERMINATION with error". Please help me out with this. [image: image.png] [image: image.png] [image: image.png] Thank you Sincerely Ibtesham Tarannum IIT Hyderabad, India -- Disclaimer:- This?footer text is to convey that this email is sent by one of the?users of IITH. So, do not mark it as SPAM. -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image.png Type: image/png Size: 11227 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image.png Type: image/png Size: 28600 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image.png Type: image/png Size: 31442 bytes Desc: not available URL: From goumans at scm.com Fri Oct 28 19:51:45 2022 From: goumans at scm.com (Fedor Goumans) Date: Fri, 28 Oct 2022 19:51:45 +0200 Subject: [ADF-LIST] Issue in SCF convergence of EDA In-Reply-To: References: Message-ID: <58d070f3-827a-fa93-6089-f0c429cc4bbd@scm.com> Dear Ibtesham Tarannum, It looks like one of your fragment calculations did not converge fully. I suspect using more than 1000 iterations will not help you much here. It may be tough to converge this system with 5 unpaired electrons. Perhaps your EDA will still give sensible results though? Kind regards, Fedor On 28/10/2022 11:47, Ibtesham Tarannum via ADFlist wrote: > Dear ADF Support Team, > I have an issue in the EDA calculation on ADF. I have?run a few EDA > calculations and getting this type of error (attached screenshot) in > all the cases. Everything?looks fine but don't know why it is saying > "NORMAL TERMINATION with error".? Please help me out with this. > image.png > image.png > image.png > Thank you > Sincerely > Ibtesham Tarannum > IIT Hyderabad, India > -- Dr. T. P. M. (Fedor) Goumans Chief Customer Officer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image.png Type: image/png Size: 31442 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image.png Type: image/png Size: 11227 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image.png Type: image/png Size: 28600 bytes Desc: not available URL: From marcel.swart at gmail.com Sat Oct 29 08:41:14 2022 From: marcel.swart at gmail.com (Marcel Swart) Date: Sat, 29 Oct 2022 08:41:14 +0200 Subject: [ADF-LIST] ADFlist Digest, Vol 94, Issue 2 In-Reply-To: References: Message-ID: <6750E703-E480-4397-9361-34A5B0D79F6E@gmail.com> Dear Ibtesham, Please try with the following settings: SCF Converge 1.0e-6 1.0e-4 DIIS Ok 0.01 End Mixing 0.20 Mixing1 0.10 Iterations 199 End Occupations Smear=0.0 And if not converged still, reduce the mixing and mixing1 parameters: SCF Converge 1.0e-6 1.0e-4 DIIS Ok 0.01 End Mixing 0.15 Mixing1 0.05 Iterations 199 End Occupations Smear=0.0 If still not converged, please send me the logfile with the ErrMat lines. Marcel Swart ICREA Research Professor at University of Girona (UdG) Director of Institut de Qu?mica Computacional i Cat?lisi, UdG Univ. Girona, Campus Montilivi (Ci?ncies) c/ M.A. Capmany i Farn?s, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart at gmail.com > On 28 Oct 2022, at 19:52, adflist-request at scm.com wrote: > > Dear Ibtesham Tarannum, > > It looks like one of your fragment calculations did not converge fully. > I suspect using more than 1000 iterations will not help you much here. > It may be tough to converge this system with 5 unpaired electrons. > > Perhaps your EDA will still give sensible results though? > > Kind regards, > > Fedor -------------- next part -------------- An HTML attachment was scrubbed... URL: