Re: [SIESTA-L] Concerning K points in siesta, transiesta and tbtrans

Please see this discussion: https://www.mail-archive.com/siesta-l@uam.es/msg09386.html Den tir. 10. mar. 2020 kl. 22.10 skrev El-abed Haidar < ehai2...@uni.sydney.edu.au>: > Good afternoon, > I was doing transiesta and tbtrans calculation with siesta 4.1-b4 version > I wanted to find the DOS an

[SIESTA-L] XSF file for Al2O3

Hi, i want to create XSF file for Al2O3 with following calculation but when i give the command siesta < Al2O3.fdf> output , it does not work. here is fdf file. suggest me what should i add in fdf file. ### SystemName Bulk Al2O3 SystemLabel

Re: [SIESTA-L] mix:Pulay --inversion failed,

Hi, This has no influence, it is a message about the Pulay mixing algorithm which tries to solve the problem using SVD since the inversion failed. When an inversion fails in a Pulay mixing scheme it means that two iterations are extremely close and thus the matrix becomes non-invertible. When this