Hi Fei Mao,
The funny thing is it says "WARNING" but stops anyway :) ; well, it happened also to me sometimes. The problem is with the DZP, that by default chooses 0.15 for the split norm of the 2nd zeta function, whereas your pseudo says it cannot go below 0.17xx. There are ways to change the default behavior, but I don't have them ready in my head, check the manual for the "split norm" stuff. Best, Roberto On Fri, 2 Nov 2012, ???? wrote:
Hello, Siesta Users I encounter a problem in using the Siesta code. When I perform a geometry optimization with Ca.psf, which is produced by the ATOM code with the Ca.inp which is downloaded from the official website of Siesta. The run get stuck, and print the error as followed: WARNING: Minimum split_norm parameter: 0.17664. Will not be able to generate orbital with split_norm = 0.15000 I do not know what is the problem and how to fix it. Any comment or suggestion is appreciated. I attach the input and output files. Thank you in advance. Fei Mao Beijing Normal University
