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?
Search found 24 matches
- Sun Dec 28, 2008 1:44 am
- Forum: Bader
- Topic: bader analysis with USPP
- Replies: 3
- Views: 9785
- Mon Dec 22, 2008 10:08 am
- Forum: Bader
- Topic: bader analysis with USPP
- Replies: 3
- Views: 9785
bader analysis with USPP
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 be ...
- Thu May 22, 2008 9:09 am
- Forum: VTSTTools
- Topic: neb restart
- Replies: 1
- Views: 6900
neb restart
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 hav...
- Thu Apr 10, 2008 9:22 am
- Forum: VTSTTools
- Topic: neb results analysis
- Replies: 3
- Views: 9515
Re: neb results analysis
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 ?
- Thu Apr 10, 2008 2:02 am
- Forum: VTSTTools
- Topic: neb results analysis
- Replies: 3
- Views: 9515
neb results analysis
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. LTANGENT= .TRUE. . Now...
- Thu Jan 03, 2008 8:40 am
- Forum: VTSTTools
- Topic: about NEB convergence
- Replies: 0
- Views: 11267
about NEB convergence
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: distance...
- Thu Dec 13, 2007 2:59 am
- Forum: VTSTTools
- Topic: about vtst
- Replies: 2
- Views: 7540
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 ...
- Wed Dec 12, 2007 3:30 am
- Forum: VTSTTools
- Topic: about vtst
- Replies: 2
- Views: 7540
about vtst
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?
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?
- Sat Nov 17, 2007 11:46 pm
- Forum: VTSTTools
- Topic: error arised from parallel calculation
- Replies: 1
- Views: 6866
error arised from parallel calculation
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, whe...
- Tue Sep 18, 2007 12:55 am
- Forum: VTSTTools
- Topic: about NEB calculation
- Replies: 1
- Views: 6556
about NEB calculation
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;ICHARG=2 ...
- Sat Sep 15, 2007 1:16 am
- Forum: VTSTTools
- Topic: about dimer calculation
- Replies: 1
- Views: 7787
about dimer calculation
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 22.13...
- Wed Sep 05, 2007 12:24 am
- Forum: VTSTTools
- Topic: how to do zero point energy correction by vasp
- Replies: 1
- Views: 17022
how to do zero point energy correction by vasp
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 !
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 !
- Tue Sep 04, 2007 1:33 am
- Forum: VTSTTools
- Topic: err with dimer calculation
- Replies: 3
- Views: 9145
- Mon Sep 03, 2007 8:35 am
- Forum: VTSTTools
- Topic: err with dimer calculation
- Replies: 3
- Views: 9145
err with dimer calculation
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; SIGM...
- Sat Sep 01, 2007 3:29 am
- Forum: VTSTTools
- Topic: how to restart dimer calculation?
- Replies: 1
- Views: 6580
how to restart dimer calculation?
my task just stopped because of other outer reason/ I want to known how to restart the jobs . Thanks