Hi, The PAO.Basis block is a way to define the basis set. So if you don't have it, you'll use some general settings for creating the PAO.Basis block. So what you are asking is whether basis set A is better than basis set B. I simply don't know, it is your system, your basis sets and you'll have to investigate whether the system is correctly described using the basis set you are using.
Den fre. 25. feb. 2022 kl. 22.02 skrev Mohammed Ghadiyali < mohammed.ghadiy...@kaust.edu.sa>: > Dear Prof. Nick, > > I reposted the question with some additional details, before receiving > your answer. > I looked in the manual and it helped. > But accuracy wise which is better, giving the PAO.Basis block or not? > > Regards, > Ghadiyali Mohammed Kader > Post Doctoral Fellow > King Abdullah University of Science and Technology > > > On Fri, Feb 25, 2022 at 12:02 AM Nick Papior <nickpap...@gmail.com> wrote: > >> Hi, it is not a bug, it is because the basis set range is different when >> you have the PAO.Basis block, compared to not having it. >> >> Did you read my suggested block in the manual? That is the reason. >> >> Quote: >> "It is extremely important that the electrodes only interact with one >> neighboring supercell due to the >> self-energy calculation [13]" >> >> / Nick >> >> Den ons. 23. feb. 2022 kl. 22.01 skrev Mohammed Ghadiyali < >> mohammed.ghadiy...@kaust.edu.sa>: >> >>> Hello, >>> >>> I'm a novice user of Siesta and working on computing IV of a 6-ZGNR with >>> magnetic edges. >>> I'm using pseudopotentials from simuneatomistics website along with the >>> provided basis set, given below: >>> >>> %block PAO.Basis >>> H 2 >>> n=1 0 2 E 40 -0.9 >>> 7.38657734676 2.5578156 >>> n=1 1 1 E 40 -0.9 Q 9.4900562 1.5464743 >>> 7.38657734676 >>> C 3 >>> n=2 0 2 E 40 -0.9 >>> 5.94869034392 2.5090419 >>> n=2 1 2 E 40 -0.9 >>> 7.63838693570 2.6226139 >>> n=2 2 1 E 40 -0.9 Q 6.4005365 .0100000 >>> 7.63838693570 >>> %endblock PAO.Basis >>> >>> However, I've noticed that if I use these basis sets I get an error >>> "Electrode connectivity is not perfect". If I remove them the calculation >>> works fine. It is a bug or I'm doing something incorrectly? >>> I've attached the input files and the pseudopotentials along with this >>> mail. >>> >>> Regards, >>> Ghadiyali Mohammed Kader >>> Post Doctoral Fellow >>> King Abdullah University of Science and Technology >>> >>> ------------------------------ >>> This message and its contents, including attachments are intended solely >>> for the original recipient. If you are not the intended recipient or have >>> received this message in error, please notify me immediately and delete >>> this message from your computer system. Any unauthorized use or >>> distribution is prohibited. Please consider the environment before printing >>> this email. >>> -- >>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/ >>> <https://urldefense.com/v3/__http://www.max-centre.eu/__;!!Nmw4Hv0!l3dD61gwUWVqbx53Ub62uJgpQXu0smIB2YvZZgG6qwga88Xs_AhmEhFNK6xav8nq_8iKVr4gNAU$> >>> ) >>> >> >> >> -- >> Kind regards Nick >> >> -- >> SIESTA is supported by the Spanish Research Agency (AEI) and by the >> European H2020 MaX Centre of Excellence ( >> https://urldefense.com/v3/__http://www.max-centre.eu/__;!!Nmw4Hv0!l3dD61gwUWVqbx53Ub62uJgpQXu0smIB2YvZZgG6qwga88Xs_AhmEhFNK6xav8nq_8iKVr4gNAU$ >> ) >> > > ------------------------------ > This message and its contents, including attachments are intended solely > for the original recipient. If you are not the intended recipient or have > received this message in error, please notify me immediately and delete > this message from your computer system. Any unauthorized use or > distribution is prohibited. Please consider the environment before printing > this email. > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
