[Wien] Fw: Re: How to calculate work function

Tue Jul 3 17:31:28 CEST 2018

 Dear developers and users
I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic). However I ended up with an error. Can someone suggest me a way to do it please.

 Fatal Error occured:
 Unknown lattice type: CYZ

Thank you
Prasad

   ----- Forwarded Message ----- From: prasad jayasena <prasad.j86 at yahoo.com>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>Sent: Thursday, June 28, 2018, 2:14:24 p.m. CSTSubject: Re: [Wien] How to calculate work function

Dear Professor Laurence Marks

Thank you so much for your answer. This discussion was very valuable

Prasad
    On Thursday, June 28, 2018, 1:55:22 p.m. CST, Laurence Marks <L-marks at northwestern.edu> wrote:  

 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 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 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

______________________________ _________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac. at
http://zeus.theochem.tuwien. ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/ wien at zeus.theochem.tuwien.ac. at/index.html

-- 
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.eduPartner of the CFW 100% program for gender equity, www.cfw.org/100-percentCo-Editor, Acta Cryst A_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180703/c1b7b12a/attachment.html>