UT theoretical chemistry code forum

Dear developers,
I have downloaded from the web page the vtst and bader software, to use it with the VASP program (in its newest version 5.3.5). When compiling the system with these, I have found that after executing the instruction

mkbdrpro.pl bdr_changes

the resulting bdrpro.F contains, before subroutine BDRPROJ_SET and after subroutine SPHPRO_DESCRIPTION, the lines

! for projection in Bader volume
io_begin
WRITE(*,*) "FINISH DOS PROJECTION IN BADER VOLUMES"
io_end
! end of change

111111

which seem to make no sense and produce error during compilation. Should I just delete those lines in bdrpro.F or is something different needed?

I have also noted that, while in some earlier versions of the vtst software the web page indicated the need to replace in main.F a block of lines beginning with
CALL CHAIN_FORCE(T_INFO%NIONS,….
with another longer block, the new web page omits such recommendation. Is this omission a mistake, and the replacement should be done (as in the previous versions, or is the replacement no longer needed?
Thanks,
José-Carlos Conesa

Hi José-Carlos,

We have not used the bader-projection scheme in vasp for a long time. In fact, it was never fully tested and others have reported concerns about the results. As such, I am going to remove it from the vtstcode, or at least from the documentation.

You clearly have the jump on us with respect to the new documentation! This was started just a week or two ago and has not replaced the old web page yet: http://theory.cm.utexas.edu/vtsttools/downloads/ Thank you for the correction; the student working on this will update the new documentation to reflect the necessary change in main.F

Graeme

Hi
Thank you for the notice, I have updated the text, please be patient with the hyperlinks to come up...
Thanks!

Hi,
I see that the web page has changed. And the bader program itself has disappeared. Maybe not only the bdrpro.F file, but also the bader program itsef, were both faulty? If so, then why are files bdr_changes and mkbdrpro.pl retained?
Will a good new version of bader program be available soon?
Regards,
José Carlos Conesa

[quote="jcconesa"]Hi,
I see that the web page has changed. And the bader program itself has disappeared. Maybe not only the bdrpro.F file, but also the bader program itsef, were both faulty? If so, then why are files bdr_changes and mkbdrpro.pl retained?
Will a good new version of bader program be available soon?
Regards,
José Carlos Conesa[/quote]

Hi Jose

the intended bader page is under this link: http://theory.cm.utexas.edu/henkelman/code/bader/

The link on vtsttools page should not be there, and I will remove the page soon !
Sorry about the confusion !