[Wien] How to calculate work function

[prasad jayasena]

 Dear Prof. Gavin Abo
Thank you very much. Yes it worked and I could finish one scf calculation with spin polarization.
I have one more question.

I know that, WF= VZERO -FERMI. Since I have given the vacuum along z-direction I believe I need z-component of Vzero . I found the values below from scf0 file and I am not quite sure which one is the relevant value.
:VZERO:v0,v0c,v0x  -1.73141  -0.86375  -0.86766 v5,v5c,v5x   0.38171   0.39653  -0.01482
:VZERY:v0,v0c,v0x  -0.49951   0.00000  -0.49951 v5,v5c,v5x  -0.49951   0.00000  -0.49951
:VZERX:v0,v0c,v0x  -0.86692  -0.32162  -0.54530 v5,v5c,v5x  -0.91974  -0.41621  -0.50353

I checked the userguide::VZERO   Gives the total, Coulomb and xc-potential at z=0 and z=0.5 (meaningfull only for slabcalculations)a


I think  VZERY and VZERX are not relevant and not meaningful in my case since I have the slab in the z direction. But I am  not sure which value is at z=0.5? 
I am sorry that I tried userguide and the mailing list to find any description on this. But I couldn't.
Thank you for your understanding and for your valuable comments

Prasad





    On Wednesday, June 27, 2018, 6:32:22 p.m. CST, Gavin Abo <gsabo at crimson.ua.edu> wrote:  
 
  
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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