UT theoretical chemistry code forum

Dear Prof Graeme, Thank you for your quick reply. 1. As I check again, I'm actually using total charge not total charge density. I have divided CHGCAR with volume. 2. I went through the output plane by plane (Z = 1, 2....until end of grid) using MATLAB and summed up the total charge inside the atomi...

Dear Prof. Graeme, I guess I have to ask this questions after stuck for few weeks. I'm trying to understand the Bader analysis by re-calculating using MATLAB . I read the journals and implement the same procedure to test my understanding towards Bader analysis. Could you please correct my understand...

Dear Prof, Since my result produce less than RCORE, I'm trying to understand how VASP works. Therefore, now I'm trying to understand the POTCAR file. I look up different POTCAR file of Cerium and there are 2 different LDA POTCAR for Ce. Both of them have the same VRHFIN but different number of valen...

Thank you, Prof for your comments...

Thank you, Prof for your comments.. Yes, the charge calculation seems legit. I assumed the charge should be positive from the electronic configuration because we still couldn't find the exact charge of Ru from any experiment. From the experiment, we only know that Ce is +3. But my calculation gives ...

Dear Prof, I have done everything written on the page that you have suggested. I added AECCAR0 and AECCAR2 by chgsum.pl. Then, I run bader CHGCAR -ref CHGCAR_sum but still getting the same value. I changed the LDA POTCAR file but still receive Ru as -3. The problem is I'm calculating Ru in CeRu2Al10...

Dear Prof,

What if the total number of electrons is smaller than what it should be?
Even if in a closed shell, the material should be optimized right?

Thank you for your comments.

Dear Prof, So in that case, in order to check whether the analysis is a success or not from the min. distance, I have to know the radius of the atom + core charge? Another thing is, I calculated Ru in a semiconductor material (closed shell) and I got this result. The partial charges is -3.7988 when ...

Dear Prof, Can you please explain more on the meaning of min. distance from the ACF.dat? I understand that it is the min. distance from the surface but what does it has to do with charges? Is the partial charges given from the output are corresponding to the nuclear point only or it is a distributio...

Hello there, I know this is a stupid question, but I still want to ask to make sure my understanding is correct. How to make sure that the total charges is correct that we don't have to repeat the calculation? Is that means the [partial + charges (from BADER analysis) = ~POTCAR valance, should be to...

I'm sorry. I just tried and I don't think that I have understand on how to do it clearly. I have downloaded the script : vtstscripts.tgz and uncompiled it in C:\. And then I tried to run by cmd : ''chgsum.pl AECCAR0 AECCAR2'' and received this error '' 'chgsum.pl' is not recognized as an internal or...

Thank you...I get the idea of how to install and to use it now.

Hello,
I'm new with Bader analysis and has been trying to download chgsum.pl in order to add both AECCAR0 and AECCAR2. However, as I click the chgsum.pl link, the 404 error is obtained. Am I doing it correctly? I am using Windows 8