Dear Tomasz, your carbon chain presumably doesn't want to bendbecause you keep the lattice constant (along the chain) too large, and fixed.Otherwise, if you want help please specify your problem - what you tried and what goes wrong.<< Problem starts when after hundred of calalculations the structer remaind the same >>does not seem to give a clue.Otherwise,you may have a look into my tutorial on a similar issue(an atomic - gold - chain; tendency to bend; stability; phonons) -an explaining presentation and the work directory with guidelines,http://www.home.uni-osnabrueck.de/apostnik/Lectures/Exercis-Phonons.pdfhttp://www.home.uni-osnabrueck.de/apostnik/Lectures/Execs_Barcelona_2017.zip at a Siesta school in Barcelona, May 2017.Good luckAndrei- -- prof. Andrei Postnikov -- tel. +33-372749149 ---- University of Lorraine - Laboratoire de Chimie/Physique - A2MC ICPM, 1 Bd Arago - BP 95823, F-57078 Metz Cedex 03, France ------------------------------------------------------------------------
----- Tomasz Kepczynski <kepczynskisie...@gmail.com> a écrit : >Ive just started using Siesta and wanted to simulate something basic. My tutor >adviced me to do for example carbon atomic chain but asked me to try simulate >it with 2 carbon atoms in a primitive cell with one placed out of the Main >axis So the atomic chain would be bend/ VVV shaped. Problem starts when after >hundred of calalculations the structer remaind the same and creats carbon >"dimers" at best Hope you can help me start my adventure with Siesta
