[Wien] Help Needed – IRelast Initialization Error

[morteza jamal]

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<hsilent4 at gmail.com> 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  
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