UT theoretical chemistry code forum

Hi everyone,

I have found that VASP/Bader analysis appears to give a pathologically incorrect result for the buckled dimers of Si(100)-2x1. I am using VASP 5.2.11 with the latest version of your add-ins for CI-NEB etc, and the latest version of "bader", the latest versions of your perl scripts.
(as ...

And here is the last file:

Hope this is some interest,
thanks again for your time and for the scripts, which we do greatly appreciate.
best regards... Iain

That worked, now the next file(s) as possible:

Dear Graeme,
sorry for the long delay. I am not having much success uploading my files to this site. My zipped chgcar's are 37 Mb. I am now trying to upload them one at a time. This is the first file.

Hi, Graeme,
Thanks for the swift response.
I have significant good news. I downloaded the current version of the scripts and tried again.

chgdiff still appears to give an incorrect charge difference after two operations,
However,
chgsum with factors 1/-1 or 1.0/-1.0 gives the correct answer ...

Dear All,

I have recently encountered some strange results using chgdiff.pl and chgsum.pl, as follows.

I am trying to subtract TWO parts from a whole in this way:

CHGCAR_total - CHGCAR_surface - CHGCAR_molecule.

I have done this as follows
chgdiff.pl CHGCAR_total CHGCAR_surface
mv CHGCAR_diff ...

Dear All,
apologies if this is well known, but please could you tell me the correct way in which to cite my use of your code in my build of VASP and subsequent calculations?
In particular, how should I best acknowledge your Bader add-ons?
Thanks for your help,
Iain

Dear Graeme,
That's wonderful. I was now able to build VASP.5.2.11 with the vtst codes.
Thank you very much for your help.

best regards... Iain

Thanks for the swift reply.
If you know which modules need to be modified to get a successful build, that would be very helpful.
I have a successful build of 5.2.11 on SciNet (IBM AIX power6 cluster with imbs mpxlf90 compiler)
but I have not been able to make a build using VTST modules.

My build ...

Dear All,

Is it known if there are any issues with the VTST tools and vasp 5.2.11 (latest release as of December 2010) ?

All advice gratefully received.

Iain

Hi,
thanks for your help, just a quick note.

I tried increasing NGX(YZ) as you suggested, but found that the resulting pDOS values
for surface atoms were negative (I guess this makes them meaningless).

I will use VASP's built in pDOS for now.

best regards... Iain

Dear All,

I would value your advice. I have hit a situation in which asking for a bader pDOS in VASP causes the program to die - it gets as
far as writing
START DOS PROJECTION IN BADER VOLUMES
and then stops working and does a core-dump, but gives no error message.

This problem only occurs if ...

Thank you very much for your help. I greatly appreciate it.
best regards... Iain

Dear All,
First, thank you, thank you, thank you.... wonderful utilities to use with VASP. It is very kind of you to make them available.

Second, I am a new user of bader, and only a recent VASPer, so please forgive my stupid questions.

I have built a version of VASP4.6 with the bader extensions ...