[Wien] Run-time problem

[Peter Blaha]

Most likely the userconfig did not work.

Open a new window and type:

echo $WIENROOT

which lapw1

These commands must give meaningful results.

If you use the bash login shell, check  ~/.bashrc

Does it exist ? (if not:  touch .bashrc);
does it have entries from wien2k (produced by  userconfig)


Debojyoti Mukherjee schrieb:
> Dear Wien users,
> Just after installing the new Wien2k software, I tried to run a simple 
> structure. The structure file ans the inst file was the following:
> 
>  
> 
> bct Sn
> 
> B   LATTICE,NONEQUIV. ATOMS: 1
> 
> MODE OF CALC=RELA
> 
>   6.944565  6.944565  6.944565 90.000000 90.000000 90.000000
> 
> Atom= -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> 
>           MULT= 1          ISPLIT= 8
> 
> Sn         NPT=  781  R0=0.00001000 RMT=    2.0000   Z: 50.0
> 
>                      1.0000000 0.0000000 0.0000000
> 
>                      0.0000000 1.0000000 0.0000000
> 
>                      0.0000000 0.0000000 1.0000000
> 
>    0 SYMMETRY OPERATIONS:
> 
>  
> 
>  
> 
> Sn
> 
> Kr 5 5
> 
> 4, 2,2.0  N
> 
> 4, 2,2.0  N
> 
> 4,-3,3.0  N
> 
> 4,-3,3.0  N
> 
> 5,-1,1.0  N
> 
> 5,-1,1.0  N
> 
> 5, 1,1.0  N
> 
> 5, 1,0.0  N
> 
> 5,-2,1.0  N
> 
> 5,-2,0.0  N
> 
> ****     End of Input
> 
> ****     End of Input
> 
>  
> 
> And then I gave the command :init_lapw and the output was
> 
>  
> 
> init_lapw
> 
> next is setrmt
> 
> Automatic determination of RMTs. Please specify the desired RMT reduction
> 
> compared to almost touching spheres.
> 
> Typically, for a single calculation just hit enter, for force minimization
> 
> use 1-5; for volume effects you may need even larger reductions.
> 
>  
> 
> Enter reduction in %
> 
>  
> 
> setrmt_lapw: Command not found.
> 
> Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):
> 
> a
> 
> cp: test1.struct_setrmt: No such file or directory
> 
>  >   nn  (11:27:04) Unmatched `.
> 
>  
> 
>  The program stopped here. Can anyone tell me where is the problem?
> 
> Debojyoti Mukherjee
> 
>  
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------