Dear E. Márquez,calLa_Pre reads data from case_initial.struct and case.outputeos files and then by using value of pressure (reads from ".pressure" file) and Murnaghan equation (reads data from "case.outputeos") creates "init.struct" file at constant c/a and b/a ratio ( calculates new lattice parameters under pressure and at constant c/a and b/a ratio). to call the program in the terminal for specific data you must update program or copy the specific data as Wien2k formats ( as case_initial.struct and case.outputeos files). What is your specific data??? Is your specific data as Wien2k formats files??
With bestMorteza Sent from Yahoo Mail on Android On Thu, Aug 24, 2023 at 2:47, ECKER YAEL MARQUEZ RICO<[email protected]> wrote: Dear Professor Morteza Jamal, I am Ecker Márquez, from a research group in the Faculty of Chemistry at the National Autonomous University of Mexico. I am writing in reference to one of your contributions to the WIEN2k code, calLa_Pre. Is there any way to call the program in the terminal for specific data? Or the program is automatically called when an optimization is made? If so, where are the results printed? I read the user guide but did not find information. Thank you in advance. Best regards,Ecker Márquez
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