UT theoretical chemistry code forum

Thank you for your advice. I compiled the vasp library again and the compiling using new VTSTcode was finished. Thanks a lot!

I have compiled the regular vasp. The compile was successed

Hello, I tried to compile vasp using your new VTSTcode on my computer and got the errors as following. I used intel ifort, mkl and impi for compiling. optics.o: In function `calc_nabij_': optics.f90:(.text+0x513c): undefined reference to `rdatab_' optics.f90:(.text+0x528c): undefined reference to `r...

Hello, andri, I am sorry for response to your reply so later. Because the Linux system has not worked till this morning. Thank you very much! I have set $PATH and run the script this morning. There are also some wrong when I run the vfin.pl and nebspline.pl. The information is: SGI% vfin.pl ok1 ****...

Hello, andri. Thank you for your detailed reply! I tried to run the script for the whole day! The neb.dat is correct. But it is also failed when I run the vfin.pl. The output directory is empty. I don’t know how to set the location of the vtstscripts/ in my $PATH environmental variables. I found the...

Thanks,Andri. 1.In my system, the unconstrained atoms have lager forces in y direction but the calculation is completed. Are the results credible? What is the means about ‘the length of the force vector on each atom has to be less than the criteria’? Is the criteria is the number of EDIFFG? 2.The en...

Dear all, I would like to ask some questions about the CI-NEB and some of scripts. 1. I start the parameter the EDIFFG=-0.05, EDIFF=0.0001, IBRION=3,POTIM=0.01 and the calculation is completed after 311 ionic steps. But I found the “total force” in OUTCAR is lager than 0.05 for some images. I want t...

Thank you! It means that my settings in INCAR is right, doesn't it? I will try to calculate it with 8 images.
I want to know that the OUTCAR files of IS and FS must be put the directories of 00 and nn+1 when I start with setting EDDIFG = -0.05. I used your scripts.

Hello, everyone! I need your help! When I found the saddle points using the CI-NEB, I found the coordinates in some images go beyond the coordinates of the initial state and the final state after some iterations. I got the images by linear interpolation. I want to know the reason, and how should I d...