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See csa.in input file : csa.in and fort.1 in case of the first calculation, it is true that you don't have fort.1 cd source0 vi makefile make make a2ps (only for program analysis) cd util1 vi makefile make make a2ps (only for program analysis) cd util2 vi makefile make make a2ps (only for program analysis) cd primitive_test vi makefile make make a2ps (only for program analysis) example folders exam0 --> enthalpy optimization for a given external pressure (e.g., PSTRESS = 400. in INCAR_*) exam1 --> direct band gap crystal structures exam2 --> quasi two dimensional crystal structures Reference computer programs for generating random symmetric structures See http://elk.sourceforge.net/spacegroup.pdf evince csa_vasp.ps in vi/vim you can use :syntax off :syntax on Linux/Unix commands: /usr/local/bin/a2ps ( https://www.gnu.org/software/a2ps/ ) /opt/intel/Compiler/12.1.6/bin/intel64/ifort /usr/bin/evince /usr/bin/make /usr/bin/vim /usr/bin/nohup /bin/nice In-Ho Lee: [email protected] ! Conformational Space Annealing (CSA) with First Principles Electronic Structure Calculations ! Atomic positions and six lattice parameters (a,b,c, alpha, beta, gamma) are dynamical variables for the CSA. ! References: Phys. Rev. Lett. 91, 080201 (2003); Phys. Rev. B 90, 115209 (2014); ! Sci. Rep. 5, 18086 (2015); Phys. Rev. B 93, 085201 (2016); Comput. Phys. Commun. 203, 110 (2016). ! ! ###### ###### ### ## ## ### ###### ######## ! ## ## ## ## ## ## ## ## ## ## ## ## ## ## ! ## ## ## ## ## ## ## ## ## ## ## ! ## ###### ## ## ####### ## ## ## ## ###### ######## ! ## ## ######### ## ## ######### ## ## ! ## ## ## ## ## ## ## ## ## ## ## ## ## ! ###### ###### ## ## ### ## ## ###### ## ! ! # # # # ###### ####### # # ##### ! # # ## ## # # # # # # # # # ! # # # # # # # # # # # # # # ! # # # # # # # # # ##### # # ##### ! ####### # # ####### # # # # # # ! # # # # # # # # # # # # # ! # # # # # # ###### ####### ##### ##### ! Ab initio MAterials DEsign Using cSa !