UT theoretical chemistry code forum

Hello, I am reporting the similar problem mentioned above. The coordinates of atoms do not change during geometry optimization by using the optimizers involved in the VTST code, and there is no output of the vef.pl script. I am sure the VTST code is involved in the VASP build. Code: VASP.5.3.3 VTST ...

Update again: I added the option of "-heap-arrays 64" in the line of "FFLAG" in the makefile and compiled the code again. It was found the standard output became as follows: ====================== Starting job 3975221 ("Catalysis") on compute-10-23,compute-11-[21,28],co...

Update:

I have tried the same mession using Vasp.4.6.36, and no grogress was found.

Yi-An

Hello wenjie,

Enclosed you can find the files.

Looking forward to hearing from you soon.

Thank you.

Yi-An

Hello, I am trying your new DOS code , in cojunction with the bader 0.27. If only a surfce is invloved in the slab, both the two codes work fine in a preliminary calculation. However, If adsorbates (e.g., a propylene molecule) are introduced, DOS projection in Bader volume fails to run. The standard...

Hi,

Yes. Now it works. Thank you.

Yi-An

Hi,

This is the directory in which the script "vfin.pl" has been run.

Thanks.

Yi-An ZHU

Hi,

This is the directory in which the script "vfin.pl" has been run.

Thanks.

Yi-An ZHU

Hi, After a neb calculation, I run the vfin.pl to clean up the directory. Then, the neb2dim.pl script is used to setup a dimer run. However, the output is " FORMING DIMER BETWEEN IMAGES 2 and 3 ZERO DISTANCE BETWEEN IMAGES AND" and no directory named saddle_dimer is established. I have dow...

Hi, I remember, in version 2.03b, the lbfgs method can already be used for the rugular (e.g., geometry optimization) calculations. Then, what's new in the lbfgs method? I also remember in this page (http://theory.cm.utexas.edu/vtsttools/optimizers/), it was said all the optimizer methods can be used...

Hi,

I further increase the FFT grid to 200X200X480, and get the total electron number of 1039. I think it is an acceptable result and I can get the valence charge based on this CHGCAR_sum.

Thank you and happy new year.

Yi-An ZHU

Hi, I am using the VASP code to calculate the core charge and valence charge for a Ag-doped Ni surface, and then using the bader code to get the local valence charges of individual surface atoms. Now I have some problems to get the exact core charge. There are 35 Ni and 1 Ag atoms involved in the sy...

Thanks a lot.

Yi-An

Hi, I have found two different MEPs between one initail state and two different final states using the CI-NEB method. However, it seems that there is a secondary-saddle point between the two transition states. I want to know if I can find the secondary-saddle point using the dimer method and if it i...

Thanks a lot.

Yi-An