Search found 71 matches

by jianmin
Tue Jul 03, 2018 7:08 am
Forum: Bader
Topic: Bader code paused during an analysis
Replies: 8
Views: 33896

Re: Bader code paused during an analysis

Dear Prof. Graeme, Thanks a lot for your reply. 1. So how do we solve the problem? By using the command "bader -vac off CHGCAR -ref CHGCAR_sum"? 2. Will the problem vanish if we put the cluster in the non-cubic periodic box like 19x20x21? 3. Can we trust the spin charge density from the &q...
by jianmin
Mon Jul 02, 2018 6:59 am
Forum: Bader
Topic: Bader code paused during an analysis
Replies: 8
Views: 33896

Re: Bader code paused during an analysis

Finally the CHGCAR file.
by jianmin
Mon Jul 02, 2018 6:25 am
Forum: Bader
Topic: Bader code paused during an analysis
Replies: 8
Views: 33896

Re: Bader code paused during an analysis

The AECCAR2 file for this time.
by jianmin
Mon Jul 02, 2018 3:33 am
Forum: Bader
Topic: Bader code paused during an analysis
Replies: 8
Views: 33896

Re: Bader code paused during an analysis

Dear Prof. Graeme, Attached please find the CHGCAR, AECCAR0 and AECCAR2 files, whose sizes are huge by the way. It is an SCF converged single-point energy calculation, after 769 SCF iterations though. The command "bader -b weight CHGCAR -ref CHGCAR_sum" could not make it, but "bader -...
by jianmin
Tue Jun 26, 2018 6:26 am
Forum: Bader
Topic: Bader code paused during an analysis
Replies: 8
Views: 33896

Bader code paused during an analysis

Dear all and especially Prof. Graeme, I tried to analyze the Bader charges of a Ce16O31 cluster in a 20x20x20 cubic box. In this job, only the gamma point was used for k-point sampling. After I issued the command "bader -b weight CHGCAR -ref CHGCAR_sum", the code paused at a point and neve...
by jianmin
Mon Nov 28, 2016 2:16 am
Forum: VTSTTools
Topic: partial DOS
Replies: 5
Views: 18516

Re: partial DOS

Thanks a lot for your offer. Since I will probably deal with CeO2 a lot in the foreseeable future, I would prefer to fix this bug once and for all. But since I do not know anything about Python coding, could you be more specific on how to modify the split_dos.py or split_dos? or simply e-mail the mo...
by jianmin
Mon Nov 28, 2016 1:10 am
Forum: VTSTTools
Topic: partial DOS
Replies: 5
Views: 18516

Re: partial DOS

"Our scripts do not go up to f-electrons. I'm not sure about the DOSCAR." Prof. Graeme, when will the f-electrons of elements be included and processed in the split_dos script ? It seems an obvious bug of the VTST tools. Recently I calculated the PDOS of CeO2(111) surface, in which Ce atom...
by jianmin
Fri Jan 22, 2016 5:25 am
Forum: Bader
Topic: Bader charges not converged with increasing NGX(/Y/Z)F grid
Replies: 5
Views: 17489

Re: Bader charges not converged with increasing NGX(/Y/Z)F grid

Dear Prof. Graeme,
Thanks for the reply.
Instead of issuing the command: bader CHGCAR -ref CHGCAR_sum
I shoud issue a command like: bader -b weight CHGCAR -ref CHGCAR_sum
Is this what you meant?
by jianmin
Fri Jan 22, 2016 1:44 am
Forum: Bader
Topic: Bader charges not converged with increasing NGX(/Y/Z)F grid
Replies: 5
Views: 17489

Re: Bader charges not converged with increasing NGX(/Y/Z)F grid

Dear Prof. Graeme, Take NGXF=154 for an example, the |e| value for all 27 Ce atoms is 62.36, meaning 27 Ce atoms lose 62.36 electrons while 54 O atoms gain 62.36 electrons. What I am asking is that: should it be that the |e| value should not vary but rather converge to a value with increasing NGX(Y,...
by jianmin
Thu Jan 21, 2016 8:25 am
Forum: Bader
Topic: Bader charges not converged with increasing NGX(/Y/Z)F grid
Replies: 5
Views: 17489

Bader charges not converged with increasing NGX(/Y/Z)F grid

Dear all, I have built a CeO2(111) 3x3x9 surface with 27 Ce atoms and 54 O atoms and a 15-Angstrom vaccuum, and got the total charges of Ce atoms and O atoms with respect to NGXF as follows (|e| means number of charges): NGFX 154 179 205 230 256 |e| of Ce atoms 62.36 61.44 60.41 61.21 62.06 |e| of O...
by jianmin
Mon May 18, 2015 1:18 am
Forum: VTSTTools
Topic: What is wrong with my dynamic matrix calculation?
Replies: 1
Views: 6828

What is wrong with my dynamic matrix calculation?

Hi guys and especially Prof. Graeme, Recently I tried to run a dynamic matrix calculation for the gas phase H2O molecule in a 15x15x15 Angstroms^3 box to get its vibrational frequencies. The INCAR parameters are: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ENCUT = 400.0 eV # energy ...
by jianmin
Wed May 13, 2015 2:11 am
Forum: Bader
Topic: Do not set LAECHG=.TRUE. in the new VASP version?
Replies: 2
Views: 13920

Re: Do not set LAECHG=.TRUE. in the new VASP version?

Thanks for the tip. Problem solved.
by jianmin
Thu May 07, 2015 4:29 am
Forum: Bader
Topic: Do not set LAECHG=.TRUE. in the new VASP version?
Replies: 2
Views: 13920

Do not set LAECHG=.TRUE. in the new VASP version?

Dear Prof. Graeme, I am learning how to perform the Bader charge analysis. I was told that I should set LAECHG=.TRUE. in the INCAR file and then run the job. By this I will get the corresponding output files AECCAR0 AECCAR1 AECCER2. But I don't see this piece of information in the webpage: http://th...
by jianmin
Fri Jan 31, 2014 3:33 pm
Forum: VTSTTools
Topic: How do we choose SIGMA
Replies: 1
Views: 13104

How do we choose SIGMA

Hi guys, For adsorptions of small molecules on metal slabs, I have always been using ISMEAR=1 and SIGMA=0.2 (SIGMA=0.2 is recommended for metals in VASP the Guide). The other day, I tried SIGMA=0.1 and SIGMA=0.05 just out of curiosity, and got different energies from those of SIGMA=0.2. As we know, ...
by jianmin
Thu Apr 18, 2013 4:14 pm
Forum: Bader
Topic: Problem related to Bader Charge Analysis
Replies: 5
Views: 22500

Re: Problem related to Bader Charge Analysis

Thanks.
By the way, we want to calculate the X-ray form factor, which is given by the Fourier transform of the total charge distribution. How do we do it by VTST tools?