UT theoretical chemistry code forum

Thank you for the response!

Looks like it's simply the version difference. Using the most recent version got rid of the zero bader charge error. Thanks!

Hello, I am a little confused with bader charge analysis for a system with C, O, Sb, and Ti. C atom in CO2 molecule requires the use the core charge electrons in the CHGCAR (using LAECHG=True tag) to get a non-zero bader charge. For systems involving CO2 adsorbed on M/TiO2 surface, I used a similar ...

Hello, I am not sure why VASPsol results in positive total energies upon solvation of atomic H and O. I verified my values for H2O, CH3CONH2 which worked fine with the calculations in https://wiki.bnl.gov/CFN-Computation/images/9/95/Tutorial7.pdf. But for atomic H and O (so far), resulted in strange...

Thank you so much. You are amazing :)

Hi I have for example HCN which also has a possible configuration as CNH. In this case, if I use linear interpolation, I will have, for some images very close atomic positions for C and N. So I was thinking if there are some other interpolation tools to account for cases where linear interpolation f...

Thank you :)

Sorry. I don't know why, but I put in Vasp.pm script in the working directory and everything looks fine.

Hi I have a basic question on how to link VASP. I get the following error when I run nebmake.pl as follows: $./nebmake.pl POSCAR1 POSCAR2 9 This is what I get as error $Can't locate vasp.pm in @INC (@INC contains: /research/dir/ch6/neb /usr/local/lib64/perl5 /usr/local/share/perl5 /usr/lib64/perl5/v...