I was wondering if there is an alternative as I already have done calculations which have taken up to 40 hrs to work. That is why I needed to find an alternative. Thank you Alberto though for the insight. EL-abed
El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group| School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 From: Alberto Garcia<mailto:alber...@icmab.es> Sent: Friday, 2 April 2021 7:01 AM To: siesta-l<mailto:siesta-l@uam.es> Subject: Re: [SIESTA-L] Finding fat bands without redoing the calculation Hi, You can follow the standard procedure of carrying out the ground-state calculation first, and then re-using the density-matrix to start a new calculation for the analysis you require. That will save you the work of re-converging the electronic structure. Please see the manual for the option dm-use-save-dm. Alberto ----- El 31 de Marzo de 2021, a las 18:56, El-abed Haidar ehai2...@uni.sydney.edu.au escribió: | Good evening, | | 1. I was wondering for a large SIESTA calculation, if I forgot the commands in | the fdf file to do a fat band calculation and do not want to repeat the | calculation, is there an alternative ? Maybe sisl can? | 2. Does anyone have another way around this? Or am I forced to redo it with the | fatband commands? | 3. If so, may I ask any advice by mentioning all the required fatband commands? | | | Thank you and looking forward to everyone’s thoughts. | | EL-abed | | | | El-abed Haidar | Doctor of Philosophy (Science) | Condensed Matter Theory (CMT) Group | School of Physics | THE UNIVERSITY OF SYDNEY | NSW | 2006 | | | | | -- | SIESTA is supported by the Spanish Research Agency (AEI) and by the European | H2020 MaX Centre of Excellence (https://protect-au.mimecast.com/s/wGTOC81V0PT6Xy7zNtnFnSY?domain=max-centre.eu)
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
