[Wien] How to calculate work function

[Gavin Abo]

Regarding the "head: cannot open 'super.inm' for reading: No such file 
or directory", yes, that is most likely because you missing a necessary 
step.

There should be different methods that you could use to solve that:

1) Since super.inm is automatically created by init_lapw, use the 
terminal command: init_lapw

2) If you use w2web, after clicking "initialize calc." in the menu, 
create the super.inm file by clicking on the button: Prepare input files

Note: Make sure you clicked the "x lstart" button first to create 
super.inm_st before clicking the "Prepare input files" button.

3) Create the case.inm yourself by using the two commands:
      x lstart
      cp super.inm_st super.inm

Regarding the "no super.clmsum(_old) file found", did you run "x dstart" 
during your "x symmetry, copy struct_st, instgen_lapw, etc" steps to 
create the super.clmsum file?

On 6/27/2018 1:36 PM, prasad jayasena wrote:
> Dear Prof Gavin Abo
>
> Thank you for your valuable instruction and for your time.
>
> I couldn't get this corrected yet. I am giving all the steps I 
> followed  and the recieved error below.
>
> I am doing the calculation in "super" folder only
>
> 1. mkdir super
> 2. cd super
> 3. makestruct
> 4. cp init.struct super.struct ( MgO structure correctly viewed 
> through XCRYSDEN - so  n doubt about up to this step)
> 5. x supercell (1x1x5 supercell with 30 bohr vacuum in z direction 
> created)
> 6 cp super_super.struct super.struct ( structure is correct, viewed 
> through xcrysden)
> 7. x nn
> 8. (warning appeared) cp super.struct_nn super.struct
> 9. x nn
> 10. x sgroup
> 11. cp super.struct_sgroup super.struct
>
> After this I did the other initilize steps as it is through w2web 
> interface
> x symmetry, copy struct_st, instgen_lapw, etc
>
> When I run SCF calculation now I am getting the following error in STDOUT
>
> head: cannot open 'super.inm' for reading: No such file or directory
> head: cannot open 'super.inm' for reading: No such file or directory
> no super.clmsum(_old) file found, which is necessary for lapw0 !
>
> >   stop error
>
>
> I am not sure whether I am following the correct path or if I am 
> missing some necessary steps.
>
> Truly I am not sure the correct way to do this. I believe after 
> correct supercell I should do initilize the structure and then run the 
> required run_lapw or runsp_lapw with -orb -dm -so options as required.
>
> I appreciate very much if someone can correct me on this. I am really lost
>
> Thank you in advance
>
> Prasad
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