UT theoretical chemistry code forum

hi, I want to calculate the d band center of the whole system, including all the atoms. What should I need type?
I type that "dosanalyze.pl d 1" and it give the only value of no. 1 atom's d band center. I want the d band center of the whole system. Waht should I do?
Thanks very much!

So, is there any progress for this problem. I have got the same question: Total DOS is zero.Thank you.

hi,
recently, one TS I calculated is well convergent after ci-neb calculation. These images are:
0 0.015991 -159.536108 0.000000
1 0.022558 -159.527371 0.008737
2 0.043312 -159.466460 0.069648
3 0.046132 -159.250819 0.285289
4 0.045178 -159.200728 0.335380
5 0.028051 -159.262260 0.273848
6 0 ...

hi,
Prof. graeme, you said "Then, test convergence by changing your finite difference step in the range of 0.01 to 0.001 Ang. Only if the modes do not change, can you trust them."
I don't understand "the modes do not change", how should I confirm that the mode keep unchanged? Thanks!

hi,
I calculated a system whose energy using ISYM=2 is lower than that of ISYM=0. When doing cineb calculations, which value of ISYM should I chose?
Prof. graeme suggested ISYM=0 is preferred for cineb calculations. But the endpoints is more stable using ISYM=2 that ISYM=0. Any suggestions? Thanks ...

Always, I get more than one imaginary frequency when I do frequency calculations for the converged saddles.
Can you give suggestions for getting only one imaginary frequency? Thank you very much!

Thanks! The image 5 cannot be converged at EDIFFG=0.02 and it oscillates at the forces of 0.06 although I have tried many kinds of optimizers. Further, I have used four images to CI-NEB calculations and it has converged like this:

0 0.019203 -156.342942 0.000000
1 0.038514 -156.241991 0.100951
2 ...

Recent I got a converged CI-NEB results(EDIFFG=-0.05), which has two saddle points like this:
0 0.019203 -156.342942 0.000000
1 0.023043 -156.310846 0.032096
2 0.041036 -156.224943 0.117999
3 0.045308 -156.043714 0.299228
4 0.040988 -155.808322 0.534620
5 0.029823 -155.830571 0.512371
6 0 ...

Yes. I got MODECAR using the latest scripts. Thanks very much!

I have download the latest version of vtstscript, but the genarated MODECAR is still empty. Pls give suggestions! Thanks!

hi, sungeng
"I just tried to replace my script neb2dim.pl and modemake.pl with the revised ones 835 and 806 by Henkelman group, and now it works well."

How to get the revised ones 835 and 806? Thanks very much!

Maybe the six line of POSCARs should not contain element name.

hi graeme,
you suggested that we can freeze one atom in the same location for each image to fix the problem instead of increasing the number of images. After using nebmake.pl to generate images, we freeze one atom in their location for all images. But the locations of the same atom are different ...

OK! Thanks vry much!

hi,
In my CNEB calculation experience, I found that if I used few images (e.g. 4 images) and the distance between images is large (always exceed 1.0 anstrg), and the calculations always failed. If 8 images were used, the distance between images is about 0.5 anstrg, and the calculations will converge ...