Dear Gabriele,
> well, I reasoned that the VdW correction might better account for > possible long range inter ligand non-bonding interactions (ie between the P > containing cages and the flat 2 rings ligand (bipyridine)) Ok, maybe that's correct, I am not an expert in that. But I would try without the VdW correction and see if it is possible to converge the calculation. Concerning pseudopotentials, I suggest to use those recommended in the SSSP library: https://www.materialscloud.org/discover/sssp/table/efficiency You use 25/250 Ry for the cutoff, which is probably too low. If you use SSSP then use the cutoffs recommended there. Also, I would try to perform a calculation with the Martyna-Tuckerman correction (if I am not wrong you can use this correction if the supercell is twice as large as the molecule). Greetings, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: [email protected] <[email protected]> Sent: Friday, June 26, 2020 5:55:19 PM To: Timrov Iurii Cc: [email protected] Subject: Re: [QE-users] help with turbo-davidson not converging hi thank you very much for the quick reply > That's the main problem! You should start exactly from this point. You need= > to understand every step you do, otherwise what is the point? > > > I would recommend to go through the tutorial about TDDFPT: > > http://indico.ictp.it/event/7921/session/325/contribution/1280/material/0/0= > .pdf > > > What is your input for PW calculation? In the links that you provided there= > is no one pointing to the PW input. But from the PW output it seems that y= sorry about that: by mistake I copied twice the same file. Now the correct scf input is in place: http://www.dsch.univ.trieste.it/~balducci/tmp/turbo-davidson-problem/scf.in.txt > ou are using the VdW correction - do you really need it? For an isolated mo= > lecule there is no need in the VdW correction. So maybe it would be useful = well, I reasoned that the VdW correction might better account for possible long range inter ligand non-bonding interactions (ie between the P containing cages and the flat 2 rings ligand (bipyridine)) thanks again cheers -g -- Gabriele Balducci - Dipartimento di Scienze Chimiche e Farmaceutiche - Via L. Giorgieri 1 I-34127 TRIESTE tel: I-040-5583957 fax: I-040-5583903 e-mail: [email protected] Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
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