Search found 71 matches
- Tue Jul 03, 2018 7:08 am
- Forum: Bader
- Topic: Bader code paused during an analysis
- Replies: 8
- Views: 34505
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...
- Mon Jul 02, 2018 6:59 am
- Forum: Bader
- Topic: Bader code paused during an analysis
- Replies: 8
- Views: 34505
Re: Bader code paused during an analysis
Finally the CHGCAR file.
- Mon Jul 02, 2018 6:25 am
- Forum: Bader
- Topic: Bader code paused during an analysis
- Replies: 8
- Views: 34505
Re: Bader code paused during an analysis
The AECCAR2 file for this time.
- Mon Jul 02, 2018 3:33 am
- Forum: Bader
- Topic: Bader code paused during an analysis
- Replies: 8
- Views: 34505
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 -...
- Tue Jun 26, 2018 6:26 am
- Forum: Bader
- Topic: Bader code paused during an analysis
- Replies: 8
- Views: 34505
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...
- Mon Nov 28, 2016 2:16 am
- Forum: VTSTTools
- Topic: partial DOS
- Replies: 5
- Views: 18738
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...
- Mon Nov 28, 2016 1:10 am
- Forum: VTSTTools
- Topic: partial DOS
- Replies: 5
- Views: 18738
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...
- Fri Jan 22, 2016 5:25 am
- Forum: Bader
- Topic: Bader charges not converged with increasing NGX(/Y/Z)F grid
- Replies: 5
- Views: 17847
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?
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?
- Fri Jan 22, 2016 1:44 am
- Forum: Bader
- Topic: Bader charges not converged with increasing NGX(/Y/Z)F grid
- Replies: 5
- Views: 17847
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,...
- Thu Jan 21, 2016 8:25 am
- Forum: Bader
- Topic: Bader charges not converged with increasing NGX(/Y/Z)F grid
- Replies: 5
- Views: 17847
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...
- Mon May 18, 2015 1:18 am
- Forum: VTSTTools
- Topic: What is wrong with my dynamic matrix calculation?
- Replies: 1
- Views: 6878
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 ...
- Wed May 13, 2015 2:11 am
- Forum: Bader
- Topic: Do not set LAECHG=.TRUE. in the new VASP version?
- Replies: 2
- Views: 14247
Re: Do not set LAECHG=.TRUE. in the new VASP version?
Thanks for the tip. Problem solved.
- Thu May 07, 2015 4:29 am
- Forum: Bader
- Topic: Do not set LAECHG=.TRUE. in the new VASP version?
- Replies: 2
- Views: 14247
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...
- Fri Jan 31, 2014 3:33 pm
- Forum: VTSTTools
- Topic: How do we choose SIGMA
- Replies: 1
- Views: 13154
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, ...
- Thu Apr 18, 2013 4:14 pm
- Forum: Bader
- Topic: Problem related to Bader Charge Analysis
- Replies: 5
- Views: 22947
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?
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?