UT theoretical chemistry code forum

"It is essential to increase the FFT grid (NGXF, NGYF, and NGZF) until the core charge converges to the expected value. "

From where I can see that the core charge converges to the expected value?

The standard output on the screen? or by

bader AECCAR0

??

If just the valance electrons are related in bonding, may be the static SCF CHGCAR is just OK for bader population analysis. Why it is important for core electrons instead?

I have make a CNEB run with 4 images, and found the first imgae (in 01/) seen to be the TS. So I add a new image between the 00 and 01. So, the interval between images will set to be equal in the following converging process?

When I wrote a STOPCAR (LSTOP = TRUE) in the NEB run directory, I found the the job did not stop as supposed to be. And, in the files 0X/OSZICAR, there were different ion steps. What happen to this state?

have you compiled the vtstool code to the vasp?

I have relaxed the 7th line CONTCAR and found that it transformed to tht 8th FS. The INCAR for NEB(just main tag listed): ENCUT = 380 EDIFF = 1E-3 EDIFFG = -1 IBRION = 3 POTIM = 0 IOPT = 3 CHAIN = 0 ISPIN = 2 The INCAR for relax: ENCUT = 480 EDIFF = 1E-4 EDIFFG = -0.02 IBRION = 1 POTIM = 0.4 ISPIN =...

To strop ca NEB run, to set LSTOP = TRUE in STOPCAR in run directory?

I have got a neb.dat read like below: 0 0.000000 0.000000 -0.010838 0 1 0.867271 -0.837088 -1.279897 1 2 1.768503 -1.026423 -1.128849 2 3 2.584773 -0.937171 -2.621561 3 4 3.429818 -0.846114 -0.975741 4 5 4.433803 -1.987181 -2.796546 5 6 5.509804 -2.035966 -3.951533 6 7 6.561177 -2.989551 0.890184 7 ...

In the nebbarrier.pl code $dist_cum+=$dist; dist_cum is used as the distance.
So a curve is longer than between the two endpoints straightforward.

Then, why the nebclean.sh code only copy and tar the CHGCAR and WAVECAR to the run1, but without leave a copy in the original directory?

It is safe to change the code to make it?

Then, after that the vfin.pl has been run, how about the CHGCAR in the 0X/？ The coverged CHGCAR and WAVECAR are usefull for a restart run? And we need to set ISTART = 1and ICHARG = 1 in the INCAR?

Thanks a lot!

Thank you so much!

In some cases without a energy barrier, a simple NEB (not Cl-NEB) may be just OK. But, how can I run the simple NEB with the vtstool embeded vasp? My INCAR file written like below: IBRION = 3 POTIM = 0.5 EDIFFG = -1 EDIFF = 1E-3 CHAIN = 0 SMASS = 2 IMAGES = 4 SPRING = -5 NSW = 10 When I checked the ...

I always run a NEB or Cl-NEB with the EDIFFG<0.

But, I can not make sure that the EDIFFG<0 is set to scale the the forces between images?

Can I set a EDIFFG>0 (basing on energy) for the NEB/Cl-NEB run?