UT theoretical chemistry code forum

Dear all,

I have a general NEB question that I would like to pick your brains on.

I'm trying to find the diffusion barrier for an atom adsorbed on a nanowire. On nanowires that others have determined to be structurally rigid, my NEB calculations converge properly. On nanowires that are flexible ...

Hi tarzan11_11,

Which version of Materials Studio are you using? As far as I know, you need version 4.4 and above to visualize the cube files. Do an "Edit | Insert from..." to load the cube file to the structure file.

Hope this helps.

I've attached the plots for the bader charges for my system. The numbers in the file name stands for the NGXF x NGYF x NGZF grid points. There is a marked difference for the bader charges of the hydrogens that are parallel to the x-axis in those plots especially. So even though the charge ...

Hi graeme, I scaled my system down and tried the calculation with VASP; turns out that my system needs a VERY dense grid before the bader charges start to look symmetric...

Hi graeme,

Thanks for the suggestion! I'm not using VASP, but I added a gaussian core charge to each atomic center of my system so that the bader code will correctly identify the maximas. I tried the method of

bader chg_valence -ref chg_total

and while the results are slightly better, the ...

Hi,

Please go to ftp://ftp.ihpc.a-star.edu.sg/outgoing/yeops/ and download the file called cube.zip. Inside contains the cube file and also a color map of the bader charges that are decidedly asymmetric.

Please let me know when you have downloaded the file so that I can remove it.

Thank you!

Hi,

I'm wondering if the underlying reason for this issue has been discovered? I'm facing this problem of asymmetrical bader charges on a symmetrical hydrocarbon species too. I'm using version 0.27 of the bader program. I'm willing to post the cube file for my system somewhere if someone is willing ...

Many thanks!

My apologies, I've zipped the files so the transfer should be faster now. Thank you!

Hi graeme,

I've uploaded the PARCHG file for my system and the weird looking cube file to ftp://ftp.ihpc.a-star.edu.sg/outgoing/yeops

Unfortunately the files are really huge so I can't keep them up for long. Please let me know when the download is done so that I may remove them.

Thanks so much ...

Hi all,

I've been using the chg2cube.pl utility to convert the PARCHG file generated by VASP to the cube format to be read by Materials Studio. The chg2cube.pl utility has been working fine for me so far except for one case where the isosurface looks really strange: the isosurfaces on top and below ...