UT theoretical chemistry code forum

Thank you for your reply. I sent you the source files for the VASP and VTST code.

Prof. Graeme, Thanks for your reply. I have implemented it and am still now getting the same error. I also tried VASP.6.3.2 with VTST6.3 and I was able to compile the code. However, the problem is still there. After the test run, I checked with 'grep VTST OUTCAR', and it came null, although the exec...

Hello, I am also getting a similar error (using vtst6.4+vasp6.4.3) saying that: main.o: In function `MAIN__': main.f90:(.text+0x2500f): undefined reference to `__chain_MOD_chain_stress' collect2: error: ld returned 1 exit status make[2]: *** [vasp] Error 1 cp: cannot stat ‘vasp’: No such file or dir...

juganta wrote: > Prof. Graeme, Thanks a lot for your suggestions. I ran the endpoints with > the same version of VASP & VTST (as like NEB), however, I got the same > energies as before. I also completed the NEB calculations with the same > version of the VASP & VTST, the relative energy stil...

Prof. Graeme, Thanks a lot for your suggestions. I ran the endpoints with the same version of VASP & VTST (as like NEB), however, I got the same energies as before. I also completed the NEB calculations with the same version of the VASP & VTST, the relative energy still now the same. Looks l...

Prof. Graeme,

Thanks for your reply. I have attached the compressed folder herewith.

VTST Community, In my first NEB calculation I observed very strange relative energy. The procedure I followed as mentioned in the VTST tools. I have optimized the IS and FS with standard VASP (the energy is almost same with VTST). In NEB calculation forces were converged for all the images, however,...

Thanks for your reply.

[quote=graeme post_id=8695 time=1487287132 user_id=2] I don't know why some charge density files are like this. By negative values I mean that the file contains negative charge densities, which is not physical. [/quote] I have checked CHGCAR_sum and the negative value is coming from core charge cont...

Thanks for your reply.

Thanks a lot for your quick reply. Do you have any suggestion how to overcome it? To generate CHGCAR_sum file I follow as mentioned in the bader analysis website. chgsum.pl AECCAR0 AECCAR2 (fft grid was 240*240*960 which was checked for the conversed atomic charge). You have mentioned "negative...

Thanks a lot ! Here is the link for CHGCAR and CHGCAR_sum.

https://www.dropbox.com/s/6cajmi7keojnd ... ar.gz?dl=0

Regards,

I have tried to upload files but it failed. Would you please tell me what is the max size of the uploaded files? Thanks

Here is the ACF.dat.

Thanks a lot Professor. What I have mentioned regarding "-vac off", is it a standard procedure? Because you have mentioned that something wrong with CHGCAR_sum file, if this error pop up "ERROR: should be no new maxima in edge refinement" . For my case I got: VACUUM CHARGE: 0.544...