[Wien] prepare_xsf_lapw error with AFM Calculation. ( vcoul potential)

[tran at theochem.tuwien.ac.at]

Hi,

In case.inxsf, you need to specify next to "D9" which file you want
prepare_xsf_lapw to use (vcoul for you).
A the end prepare_xsf_lapw will create the file case.xsf that can be
read by xcrysden.

FT

On Monday 2018-06-25 20:58, Eric Kenney wrote:

>Date: Mon, 25 Jun 2018 20:58:47
>From: Eric Kenney <kenneyef at bc.edu>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] prepare_xsf_lapw error with AFM Calculation. ( vcoul potential)
>
>Good morning!  I'm attempting an AFM calculation with the R2V option enabled.
>
>Here's what I've done:
>
>I've replaced the normal case.cumsum file with the case.vcoul file so that I can look at the coulomb potential.
>
>I've created my case.inxsf file.
>
>I then try to run prepare_xsf_lapw.
>
>Now, for non-spin polarized calculations, this works fine.  But for a spin polarized, AFM calc, I find that I get the following error: 
>
>OPEN FAILED
>  ERROR IN OPENING UNIT:           9
>        FILENAME:
> NaMnO2AFM.clmval
>
>                         STATUS: old          FORM:formatted
>OPEN FAILED
>Traceback (most recent call last):
>  File "/usr/public/wien2k/18/prepare_xsf_lapw", line 359, in <module>
>    write_xsf_grid(xcrzeilen, gridmatrix)
>  File "/usr/public/wien2k/18/prepare_xsf_lapw", line 298, in write_xsf_grid
>    rho = open(os.path.basename(os.getcwd())+".rho_"+str(i+1),"r")
>
>This is a bit odd; first off, lapw5 should be creating case.clmval, so I'm not sure why it is trying to open it.  Aside from that, I don't understand why the
>program is crashing in general.  Is it because I'm doing an AFM calculation?  It's worth nothing that I can calculations in xcrysden via the GUI just fine --
>but I need a 3D calculation, not just a 2D one. If anyone has any insight, it would be greatily appreciated.
>
>Thank you!
>
>
>