UT theoretical chemistry code forum

Thanks very much.

If possible, would you please send a copy of the code to me? Or please let me know as soon as you post the code.
My email adress is: fanchen061@mail.ecust.edu.cn

Thanks.

Hi, graeme, Thanks very much for your reply. Now I know that the atomic volume of the surface atoms from Bader calculation contains the vacuum space. Then how can I get the actual atomic volume of the surface atoms? Can I simply subtract the vacuum volume from the Bader calculated atomic volume of t...

My INCAR file for the Bader calculation is also attached. SYSTEM = default Start parameter for this Run: ISTART = 0 ICHARG = 2 INIWAV = 1 Electronic Relaxation: ENCUT = 400 ENAUG = 650 PREC = Accurate IALGO = 48 NELM = 600 NELMIN = 8 # surface = 8, bulk = 4 NELMDL = -12 # When IALGO = 38, 0 EDIFF = ...

Hi, all I have recently performed the Bader charge analysis on a p(3*3) four-layer Ni(111) slab With VASP code. After I obtained the CHGCAR and CHGCAR_sum (the sum of AECCAR0 and AECCAR2), I typed "bader CHGCAR -ref CHGCAR_sum". The result in the ACF.dat file is listed as follows. # X Y Z ...

graeme wrote : > This is very strange. I suggest that you look at the electronic > convergence. Did the 3rd image converge within the 600 electronic > iterations that you allowed? If not, the energy can be nonsense. > > What about the spin state? Has the 3rd image in the NEB is converging to a > dif...

Hi, all, I am runing the NEB calculation with 5 images which are interpolated between the stable initial and final states with the "nebmake.pl". During the calculation, the total energy of one of the images is sharply decreased. The result for typing the "nebef.pl" is listed as f...

Yes. I agree with you about "there has to be some limit to the energy of the unoccupied states included in the average." But the VASP code has already limited the energy range (e.g., the defult is from -10 to 10 eV). So I think the "w" value in your script may be unnecessary, sin...

Hi, Thanks for your kind reply. Do you mean that the d-band center should be the center of the occupied states of the d band? As I know, the d-band center should be the center of the entire d band (correct me if i am wrong). so i think the unoccupied states should not be neglected in the calculation...

Hi, Recently, I used the dosanalyze.pl script to calculate the d-band center. I found that in the latest version of the dosanalyze.pl script, the width of the quarter-height of maximum DOS times a value of "w" (the defult value of "w" is set to 2.5) is used to obtain a new integr...