Dear S. HILL,What is your Wien2k Version??Please update it. If your Wien2k is old-version please move (not copy) initIR_lapw from SRC_IRelast/script-elastic subdirectory to the main directory of WIEN2k ?and thenIn Wien2k directory typechmod +x initIR_lapw
and press ENTER. With best,Morteza On Tue, Aug 26, 2025 at 5:44, silent hill<[email protected]> wrote: Dear Morteza, I am trying to run IRelast for elastic constants, but the calculation stops during the automatic initialization for strain step Styp_1_-2.0. Below is the error output I receive: Start for AUTO initialization Styp_1_-2.0 ########################################## 1 Atoms found: with labels Bi1 generate atomic configuration for atom 1 : Bi1 next is setrmt next is nn /home/ubuntu/wien2k/SRC_IRelast/script-elastic/x: Command not found. n stop error n clmextrapol_lapw did not extrapolate new density because of missing elast.rsp head: cannot open 'elast.inm' for reading: No such file or directory head: cannot open 'elast.inm' for reading: No such file or directory no elast.clmsum(_old) file found, which is necessary for lapw0 ! grep: *scf1*: No such file or directory grep: lapw2*.error: No such file or directory > stop error ----------------------------------------------------- ERROR status in Styp_1_-2.0 thank you
_______________________________________________ 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
