[Wien] How to calculate work function

[prasad jayasena]

 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 super2. cd super3. 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 nn8. (warning appeared) cp super.struct_nn super.struct9. x nn10. x sgroup11. 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



   On Tuesday, June 26, 2018, 8:13:03 p.m. CST, Gavin Abo <gsabo at crimson.ua.edu> wrote:  
 
  
If it helps, there are the following related posts:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06138.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03184.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01143.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012327.html
 
 Regarding the super.in0 error, if you have a folder X, usually you have X.struct in the folder that you use to create X_super.struct (generated by "x supercell").  Did you use the same directory for your supercell after that:
 
 save_lapw -d X_unitcell
 cp X_super.struct X.struct
 init_lapw <- Used to create X.in0
 
 or did you create a new Y folder (called super) for the supercell calculation; for example, using something like:
 
 mkdir super
 cp super.struct ./super/super.struct
 cd super
 init_lapw <- Used to create super.in0
 
 However, I cannot be of much help beyond that.
 
 On 6/26/2018 4:42 PM, prasad jayasena wrote:
  
  Dear developers and users 
  I need to calculate work function of a semiconductor. I have not done this calculation before. 
   I tried to complete the MgO example in the web (2016-work shop by prof. Blaha) and watched the video too. It explains the way for creating supercell nicely and I could generate the seven layer supercell with a gap. But after that I am lost. 
  Can anyone tell me what I have to do next please? I tried running scf, but it crashed with the error  "stop error: the required input file super.in0 for the next step could not be found" 
  Can I do this for systems with hubbard U and Spin Orbital coupling, If possible how I should add them? Thank you in advance. 
  Prasad
   
 
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