I think some improvements are needed to IRelast from one of the developers:
a) Change and provide Peter with a better installation script. It seems that there are numerous problems with this. b) Go through the code/scripts and provide detailed user error & warnings. These are not for the expert, rather they should be for a very novice who understands little to no coding or Linux. I know b) is a pain, but it is needed. I think IRelast must be close to the top for user problems on the list! As one example of good practice, the code could check for the existence of an executable C_setupc1112 using, for instance, "which C_setupc1112" -- then give a readable error. (There is already a lot of this in the main scripts.) -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Sat, Sep 3, 2022, 7:33 AM Peeyush Kumar Kamlesh < [email protected]> wrote: > Dear Users, > I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of a > material of space-group 225, i am facing following error: > > setup information for (c11+2c12) elastic constant calculation: > > C_setupc1112: command not found > > chmod: cannot access 'CUBIC.job': no such file or directory > > Kindly help in resolving the issue. > Thank you! > > Best Regards! > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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