On Wed, 20 Feb 2008, Dongdong Kang wrote: DK> Dear Paolo DK>
DK> Thank you for your answer, but I still have some questions. As you DK> konw there are several options for ion_dynamics in input file of CP DK> code , such as 'sd','cg','damp','verlet'. I want to know which DK> option can implement dynamic simulation annealing. and is there DK> option in input file to choose or change cooling rate with nose DK> thermostat ? to get a specific annealing strategy, you will have to program it yourself. QE provides a framework, but it does not have every imaginable feature right from input parameters. if you are simply after geometry optimizations, both cg and damp will serve you well. one more general note, i've been noticing recently, that quite a few people tend to use the word "implement" when they actually mean "use". amongst people who write software, "implement" is usually interpreted as "program", i.e. writing source code and not using it. i hope that may clear some confusions. cheers, axel. DK> DK> thanks DK> DK> DK> Dongdong Kang DK> National University of Defense Technology, P R China DK> 410073, Hunan, Changsha DK> DK> DK> --------------------------------- DK> ????1G?????????????????????? DK> ????????-?????????????????? -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
