UT theoretical chemistry code forum

Dear all, As I know the unit in CHGCAR is \frac{electron/A^3} or maybe \frac{electron/Bohr^3} as the electron density, also, the unit in CUBE file could probably be the Electron. So, neither of them has something with energy, I mean eV or Hartree, then I was wondering why the 1=BOHR/HARTREE or 2 ...

Dear Graeme, Thank you for your answer. I knew about DFT+U, but I do not know how to interpret the result, I even wrote in VASP forume about it, but no answer I could get. For example below are the "occupancies and eigenvectors" of "Ni" and "B" atoms in one calculation, I would be appreciated if you ...

Dear all, As I know by the bader analysis, the transferred charge between two atoms in the unit cell can be seen, but , I was wondering how I can see the probable transferred charge between two different orbitals in the one atom of the cell? For example, I want to know how much charge are going from ...

Dear all, I was wondering if it is trivial showing up a series of below massage in the beginning of my "case.out" before entering to the main loop when the "LAECHG-flag" is turned on for bader analysis? My INCAR is coming in following as well, and NG(X,Y,Z)F grids are supported grids and are two ...

No suggestion concerning to the "doslplot.pl" and enclosed series of DOSxx?

++++++++++++++++++++++++++++++++++++++++ Thank you for your prompt reply. Please find attached the dos directory of my calculation. Concerning to the end points images problem and nebbarrier.pl, I just copy the OUTCAR of two end points (00 and 08) separately calculation which I had before with ...

+++++++++++++++++++++++++++++++++++++++++++++++++++ Dear VTSTTOOLS developer, I got nicely converged CI-NEB calculation for dissociation of OH on Ni(111) surface, most of the vtsttools scripts like "nebef.pl" and "nebconverge.pl" work well with my calculation, however, two script including ...

[quote="chill"]There isn't any issue with using SCALAPACK and the VTSTCODE NEB as far as I am aware. Please report any issue you may find.[/quote] ++++++++++++++++++++++++++++++++++++++++++++++ Thank you Graeme and Chill for your answer, in VASP manual, page No. 86 some statements about "LscaLAPACK ...

++++++++++++++++++++++++++++++++++++++++++++++ Dear VTSTTools users, It is easy to restart a usual relaxation (ISIF =2) crashed by time limit (cp CONTCAR POSCAR and then start from scratch), however, I was wondering if it is possible to restart a CI-NEB calculation which has stopped just because of ...