UT theoretical chemistry code forum

Well, I guess you are right. Using the script chgcarsum.pl seems to work and I get the charges with the old and new method. Thank you for your efforts and hopefully the weight method overcomes the slow convergence with repsect to the number of grid points, which is quite painful for isolated molecul...

Here are the files. I usually use my own program to sum the charge densities AECCAR0 and AECCAR2. My program also led to another minor "bug" in v0.28 which occurred due to the usage of atomic coordinates in double precision, which could not be read correctly by your Bader analysis tool. ht...

Thank you for your reply. The files are comparable large. I'll send the files asap.

Best regards
Lars

Dear developers, recently I used your new Beta version 0.95, basically to check out your new weight method with VASP. However, already before I could try I encountered a strange new error, which did not occur in version 0.28. The error message is: Divid by zero in matrix inverse Some details about m...

Thanks a lot for this information, I didn't know that in case of highly symmetric system the method scales worse then for 'noisy' systems. In the end I want to compare charge transfer of molecules adsorbed on graphene. Therefore, I need supercells of graphene containing more then 150 carbon atoms. W...

As you suggested I used a 48x48x(144) FFT grid and now I obtained the following expected (correct) results with Voronoi decomposition: VORONOI ANALYSIS RESULT # X Y Z CHARGE ATOMIC VOL ---------------------------------------------------------------------- 1 0.0000 2.6741 13.9999 4.0003 259.4105 2 2....

Thank you for your reply. The asymmetry is preserved even for Voronoi decomposition of the density. I'm still worried about the order of magnitude of the deviations between expected charge (4 electrons per atom) and obtained charge with Bader/Voronoi analysis (3.89 and 4.11 electrons) because it is ...

Hi, I used Quantum Espresso to calculate the charge density distribution for graphene (hexagonal). For the calculations four valence electrons per carbon atom have been considered, the remaining two electrons have been treated within the framework of pseudopotentials. Although I expect a symmetric c...