UT theoretical chemistry code forum

Hello
Thank your for immediate reply.
In addition, I wonder to know how to obtian the charge of some atom, with the ACF.dat file? Is there anyone simple instruction?

hello,
I download the bader program, and want to obtain the charge of a doped Au atom in my system, so that I can judge the oxidation state of the Au atom.
In my calculation, the USPP was adopted all the time. Now I perform the 'bader CHGCAR '. But I am not sure whether the results generated can ...

Hi,
I am doing the neb calculation. Now I have a question about restart of neb jobs. During my neb calculation, I first set a samll value to the NSW and found the NSW is not enough to converge the job. So I want to know whether I can restart the neb calculation by the setting 'ISTART=1'!
I still ...

Thank you very much. In fact, the covergance of force and energy didn't change after 300 steps. I want to do find the transition, whether I can use the high point in this curve, or I need to run a dimer calculation ?

hello, Sir!
I have performed a neb run now. The Incar file is as follows
SYSTEM=NH2-H
ENCUT=420
ENAUG=700
ISTART=1;ICHARG=2
ISMEAR=2; SIGMA=0.2
NSW=600
POTIM=0.05
IBRION=3
ALGO=V
GGA=91
PREC=medium
LWAVE=.FALSE.
LCHARG=.FALSE.

ICHAIN = 0
IMAGES = 4
SPRING= -5.0
LCLIMB = .TRUE ...

Hi,
I have done the neb calculation wth vasp, now the result is as below. In this calculation, only one intermediate is inserted, and the LCLIMB is set as true. Can anyone help me to check whether this result is right?

NEB: forces: par spring, perp REAL, dneb 9.233748 5.664520 0.000000
NEB ...

I have run the dimer calculation~ but the results seems to be terrible. A modecar has been generated, but after 200 steps (unfinished), the structure is not between the initial and final states! It deviates the reaction path. The following is the DIMCAR after 260 steps, can you tell me how to
solve ...

Professor,

I want to know whether the vtst code can run with serial version? Because now I have no parallel envirement/ If not, how can I obtain the transition state?

Dear Professor,
I want to consult you a question. I have just completed the compilation of parallel version of vasp. But I found the parallel computation brought wrong results. For example, the different cpu numbers will genera te different energy which is far from the right result. In addition ...

Hi, Sir!
I am puzzled with one problem. When I do the neb calculation with one node containing 2 CPU, only the 01 has generated files, and the 02 is empty. How did it happen? The following is what parameters I used. Thank you for instruction.

SYSTEM=Pt(111)_top
ENCUT=420
ENAUG=700
ISTART=0 ...

Hi,
I am doing the dimer calculation. The procedure I followed is as below:
a. get the reactant and product by optimization.
b. generate the MODECAR
c. do the DIM calculation from reactant
But at the beginning, after about 20 cycles, the DIMCAR file is as follows:
1 0.77095 33.40430 -136.67848 ...

Hi Sir,
I am doing dimer calculation. I want to do zero point energy correction to the reaction coordinates using vasp . Can you give me some advice? Thank you !

ok, thanks

Hi,
I have carried out the dimer calculation. I found that during the total process, the obtained strcuture in the XDATCAR is alway the same one. Again, the DIMCAR file is empty. Why did this err occur?
The INCAR is as follows:
SYSTEM=Pt(111)_topa
ENCUT=420
ENAUG=700
ISTART=1;ICHARG=2
ISMEAR=2 ...

my task just stopped because of other outer reason/ I want to known how to restart the jobs . Thanks