Search found 51 matches

by lgxyz
Wed Nov 20, 2013 5:38 am
Forum: VTSTTools
Topic: Question about dosanalyze.pl
Replies: 28
Views: 45640

Re: Question about dosanalyze.pl

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!
by lgxyz
Thu Oct 10, 2013 8:36 am
Forum: VTSTTools
Topic: Question about dosanalyze.pl
Replies: 28
Views: 45640

Re: Question about dosanalyze.pl

So, is there any progress for this problem. I have got the same question: Total DOS is zero.Thank you.
by lgxyz
Mon Aug 05, 2013 1:10 am
Forum: VTSTTools
Topic: Incorrect vibration mode after ci-neb convergency
Replies: 0
Views: 11135

Incorrect vibration mode after ci-neb convergency

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 0.040377 ...
by lgxyz
Sat Jun 01, 2013 12:27 am
Forum: VTSTTools
Topic: peak of NEB barrier has multiple imaginary frequencies...
Replies: 5
Views: 13674

Re: peak of NEB barrier has multiple imaginary frequencies..

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? Tha...
by lgxyz
Fri May 31, 2013 1:58 am
Forum: VTSTTools
Topic: ISYM=0 or 2 for high symmetric systems
Replies: 1
Views: 5235

ISYM=0 or 2 for high symmetric systems

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 v...
by lgxyz
Mon Mar 18, 2013 2:26 am
Forum: VTSTTools
Topic: Vibrational frequency analysis for CI-NEB result
Replies: 5
Views: 11162

Re: Vibrational frequency analysis for CI-NEB result

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!
by lgxyz
Sat Nov 03, 2012 3:42 am
Forum: VTSTTools
Topic: Two saddle points along the CI-NEB images
Replies: 3
Views: 7922

Re: Two saddle points along the CI-NEB images

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 0.0...
by lgxyz
Fri Nov 02, 2012 9:35 am
Forum: VTSTTools
Topic: Two saddle points along the CI-NEB images
Replies: 3
Views: 7922

Two saddle points along the CI-NEB images

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 0.029259 -15...
by lgxyz
Thu Sep 20, 2012 9:17 am
Forum: VTSTTools
Topic: Empty MODECAR
Replies: 13
Views: 18275

Re: Empty MODECAR

Yes. I got MODECAR using the latest scripts. Thanks very much!
by lgxyz
Wed Sep 19, 2012 3:04 am
Forum: VTSTTools
Topic: Empty MODECAR
Replies: 13
Views: 18275

Re: Empty MODECAR

I have download the latest version of vtstscript, but the genarated MODECAR is still empty. Pls give suggestions! Thanks!
by lgxyz
Thu Sep 06, 2012 1:24 am
Forum: VTSTTools
Topic: Empty MODECAR
Replies: 13
Views: 18275

Re: Empty MODECAR

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!
by lgxyz
Sun Sep 02, 2012 1:35 am
Forum: VTSTTools
Topic: Empty MODECAR
Replies: 13
Views: 18275

Re: Empty MODECAR

Maybe the six line of POSCARs should not contain element name.
by lgxyz
Fri Aug 31, 2012 3:31 am
Forum: VTSTTools
Topic: Energy and coordinates in NEB are oscillating
Replies: 5
Views: 11185

Re: Energy and coordinates in NEB are oscillating

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 due...
by lgxyz
Sun Aug 05, 2012 3:35 am
Forum: VTSTTools
Topic: the distance between images along the CNEB band
Replies: 2
Views: 6048

Re: the distance between images along the CNEB band

OK! Thanks vry much!
by lgxyz
Sat Aug 04, 2012 5:46 am
Forum: VTSTTools
Topic: the distance between images along the CNEB band
Replies: 2
Views: 6048

the distance between images along the CNEB band

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...