Search found 44 matches

by hlzya
Wed Mar 06, 2013 8:48 pm
Forum: VTSTTools
Topic: VTST 3.x code updates
Replies: 11
Views: 38936

Re: VTST 3.x code updates

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 ...
by hlzya
Fri Aug 06, 2010 2:07 am
Forum: Bader
Topic: problems with the inclusion of adsorbates
Replies: 4
Views: 11102

Re: problems with the inclusion of adsorbates

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...
by hlzya
Sat Jul 31, 2010 8:44 am
Forum: Bader
Topic: problems with the inclusion of adsorbates
Replies: 4
Views: 11102

Re: problems with the inclusion of adsorbates

Update:

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

Yi-An
by hlzya
Wed Jul 28, 2010 2:22 am
Forum: Bader
Topic: problems with the inclusion of adsorbates
Replies: 4
Views: 11102

Re: problems with the inclusion of adsorbates

Hello wenjie,

Enclosed you can find the files.

Looking forward to hearing from you soon.

Thank you.

Yi-An
by hlzya
Tue Jul 27, 2010 2:41 am
Forum: Bader
Topic: problems with the inclusion of adsorbates
Replies: 4
Views: 11102

problems with the inclusion of adsorbates

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...
by hlzya
Thu Apr 23, 2009 3:23 am
Forum: VTSTTools
Topic: about the neb2dim.pl script
Replies: 5
Views: 9677

Re: about the neb2dim.pl script

Hi,

Yes. Now it works. Thank you.

Yi-An
by hlzya
Sat Apr 11, 2009 8:51 am
Forum: VTSTTools
Topic: about the neb2dim.pl script
Replies: 5
Views: 9677

Re: about the neb2dim.pl script

Hi,

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

Thanks.

Yi-An ZHU
by hlzya
Sat Apr 11, 2009 8:49 am
Forum: VTSTTools
Topic: about the neb2dim.pl script
Replies: 5
Views: 9677

Re: about the neb2dim.pl script

Hi,

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

Thanks.

Yi-An ZHU
by hlzya
Thu Apr 09, 2009 3:25 pm
Forum: VTSTTools
Topic: about the neb2dim.pl script
Replies: 5
Views: 9677

about the neb2dim.pl script

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...
by hlzya
Thu Apr 09, 2009 7:08 am
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 90848

Re: VTST 2.0 code update

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...
by hlzya
Thu Jan 01, 2009 4:38 pm
Forum: Bader
Topic: the total charge
Replies: 2
Views: 5091

Re: the total charge

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
by hlzya
Wed Dec 31, 2008 3:48 pm
Forum: Bader
Topic: the total charge
Replies: 2
Views: 5091

the total charge

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...
by hlzya
Sat Nov 15, 2008 8:29 pm
Forum: VTSTTools
Topic: about the secondary-saddle point
Replies: 2
Views: 5266

Re: about the secondary-saddle point

Thanks a lot.

Yi-An
by hlzya
Mon Nov 10, 2008 9:24 pm
Forum: VTSTTools
Topic: about the secondary-saddle point
Replies: 2
Views: 5266

about the secondary-saddle point

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...
by hlzya
Sun Nov 09, 2008 9:56 pm
Forum: VTSTTools
Topic: about the dimer and CI-NEB method
Replies: 2
Views: 4923

Re: about the dimer and CI-NEB method

Thanks a lot.

Yi-An