UT theoretical chemistry code forum

I do have made a stupid mistake.
"USE mbdrpro" was put in a wrong place in main.F file. The right place should be after "PROGRAM VAMP". Like

PROGRAM VAMP
USE prec
USE mbdrpro
USE......

Hi,

I tried to build the "DOS Projection in Bader Volumes "script into vasp5.2.2. An error occured:


/opt/intel/impi/4.1.0.024/bin64/mpiifort -FR -assume byterecl -I/opt/intel/mkl/include/fftw-FR -O0 -c main.f90
main.f90(114): error #6218: This statement is positioned incorrectly and/or has ...

Dear all,

First, many thanks to the Vasp tools developers in UT, I am a big fan of them, especilly the NEB code. Recently, I am studying the charge transfer in a slab. For Mulliken charge result uing CASTEP, I am quite confused that the sum of the charge on each atom is not equal to the the number ...

Hi, everyone:
Recently when performing the NEB, I encounted the convergence problem. Forces in one IMAGE are as follows
FORCES: max atom, RMS 0.063526 0.036842
FORCES: max atom, RMS 0.063462 0.036976
FORCES: max atom, RMS 0.064805 0.037374
FORCES: max atom, RMS 0.066617 0.037910
FORCES: max ...

graeme wrote :
> That looks actually fairly well converged. Using a larger POTIM with
> IBRION=3 should speed up the final convergence. Also, the IOPT=1 should be
> suitable, perhaps with a lower INVCURV value such as 0.002. If the IOPT=1
> optimizer is not working, we would be interested to look ...

Thanks for your reply, professor. In fact first I use "IBRION=3 and POTIM=0.01", the NEB nearly converged to my criterion, but it was just close, can not reached even running for many steps. Result(nebbef.dat) by run nebresult.pl is as follows:
0 0.00000000 -540.60921800 0.00000000
1 0.02128900 ...

Dear everyone：
Recently I was confused a lot by my NEB performance. Below is one of my IMAGE force.
FORCES: max atom, RMS 0.081813 0.041618
FORCES: max atom, RMS 0.081572 0.041002
FORCES: max atom, RMS 0.081090 0.040789
FORCES: max atom, RMS 0.082272 0.041200
FORCES: max atom, RMS 0.081963 0 ...

[quote="dano"]If you are just interested in finding minima I would use a method like basin hopping where you make a random kick and then minimize.

If however you want to find connected states and kinetic information you could use dimer searches to find all relevant saddles around a minima and then ...

[quote="graeme"]It uses the force that is printed in the OUTCAR. This is the derivative of the energy, not the free energy.[/quote]
hi,graeme,I have checked that in section 7.5 of vasp handbook, it mention that "the finite tempeture LDAforces are defined as the derivative of the generalized free ...

[quote="graeme"]yes it can; we have not seen any problems yet[/quote]
Hi, graeme:
I have another question,that is, during the neb calculation, it need the perpendicular component of the true force ,but how does it get the true force, does it get the true force directly from the OUTCAR of vasp which ...

Dear everyone:
We just got the new version vasp5.2,I want to know whether the NEB code now available compatible with it.
Best regards
ross

[quote="dano"]I don't think so. If there is really no saddle try tightening the convergence criteria and see if both minima converge to a single minima.[/quote]
Hi,dano,I also encounter such a problem, they are really minima according to the VASP, and can not converge to one. I use forces(EDIFFG<0 ...

Hi, everyone:
Recently, I encountered a problem beyond my ability. When I did the NEB calculation, I found more stable states with lower energy near the two endpoints. I optimized the two endpoints again with VASP, they all converged which mean that the endpionts were minimum or at least local ...

[quote="graeme"]If you post the headers and a few atomic coordinates from each file type, we'll be able to debug the problem.[/quote]
I think I had made some mistakes, and now it works.
Thank a lot,graeme.

[quote="graeme"]jmol is one option[/quote]
dear graeme, I have downloaded jmol, however, when I tried to open movie.xyz,nothing happened.Could you please tell me some details (maybe some changes to the file name)?
Thank you very much!