Dear Sir/Madam, I want to optimize a heterostructure consisting of 235 atoms. But I am facing an error every time "SCF did not converge in the maximum number of steps". I have gradually increased the "MaxSCFIterations" however, I have not been able to solve this issue. Please help me in this regard.
Thanking you with regards Jyotirmoy Dr. Jyotirmoy Deb C/O Dr. G. Narahari Sastry & Dr. Lakshi Saikia DST-SERB National Post-Doctoral Fellow Advanced Computation and Data Sciences Division (ACDSD) CSIR-North East Institute of Science & Technology, Jorhat-785006, Assam, India. Ph. No: +917002140643/+919435589869 Email: deb.jyotirmo...@gmail.com Webpage: https://urldefense.com/v3/__https://sites.google.com/view/jyotirmoydftphy__;!!D9dNQwwGXtA!QXMXS7L8cCba3hBh8KgcbwyC9C-E5X98KJTAXUguv0CMpKRil5P5cMWK5ziJhwU4-c14ht8eejcbtj_czqW_iUBo$
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