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-ma...@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....@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 <gs...@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
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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.eduPartner of the CFW 100% program for gender equity,
www.cfw.org/100-percentCo-Editor, Acta Cryst
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