goodstructures_poscars is a file, made available in v.9 of USPEX. graphical files ( *.TIFF ) for rapid analysis of results. hardness.dat an estimate of hardness of all structures. Parameters.txt this is a copy of the INPUT.txt file used in this calculation, for your reference. OUTPUT.txt summarizes input variables, structures produced by USPEX, and their characteristics. BESTgatheredPOSCARS, BESTfitness the same data for the best structure in each generation. gatheredposcars, fitness.dat relaxed structures, their fitnesses (may or may not be identical to enthalpies, depending on what you ask the code to optimize!). extended_convex_hull only for variable-composition calculations, where it gives all thermodynamically stable compositions, their enthalpies (per atom). BESTIndividuals gives this information for best structures of each generation. The subdirectory resultsx contains many files and folders: The most important files are: Individuals gives details of all produced structures (energies, unit cell volumes, space groups, variation operators that were used to produce this structure, k-points mesh that was used to compute its final energy, degrees of order, etc.).
Brief tutorial on data and their analysis. To login the HPC server, using SSH/Secured Shell client and following information: Host: user name: USPEX Password: 123abc W0. To use STM4: double click on go.bat/stm4.bat icon.
1 7 00:40 1/11 Manual for the mini-workshop Manual for the mini-workshop Information SSH/STM4 softwares are installed in D:\ drive, you may find shortcut in D:\.