[Wien] How to calculate work function

Thu Jun 28 21:55:08 CEST 2018

 v5,v5c,v5x are at z=0.5. v5 (1st number) is the total potential, v5c is
the Coulomb and v5x is the exchange. (For a good calculation v5x should be
small, it will never be zero.)

Whether one should use v5 or v5c is something I have debated with myself. I
suspect that there are enough uncertainties in the XC used that they are
equally bad.

On Thu, Jun 28, 2018 at 2:21 PM, prasad jayasena <prasad.j86 at yahoo.com>
wrote:

> 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 slab
> calculations)
> 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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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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