Search found 11 matches

by ketong
Sun Aug 18, 2019 2:21 pm
Forum: Ground state
Topic: Band gap of FeO using DFT+U calculations [SOLVED]
Replies: 4
Views: 345

Re: Band gap of FeO using DFT+U calculations [SOLVED]

Dear Eric In the mean time, I can already tell you that for the non-collinear calculation+soc you have to remove all the symmetries (nsym=1) because the symmetries are not yet validated for non-collinear and fails in some specific cases. You are also going to face more converge problems and you'll h...
by ketong
Tue Aug 06, 2019 2:58 am
Forum: Ground state
Topic: Band gap of FeO using DFT+U calculations [SOLVED]
Replies: 4
Views: 345

Re: Band gap of FeO using DFT+U calculations [SOLVED]

Dear Ke Tong, The error message with soc looks indeed a bug. Could you send also the output file to be sure the soc was not switched on? Regarding the gap, I cannot see nor download the tif files you put but I can give the following comments: - it is always better to initialise the spinat to a larg...
by ketong
Thu Aug 01, 2019 9:36 am
Forum: Ground state
Topic: Band gap of FeO using DFT+U calculations [SOLVED]
Replies: 4
Views: 345

Band gap of FeO using DFT+U calculations [SOLVED]

Dear ABINIT friends, I am trying to make some calculations with FeO. The DFT+U method is used in the literature to correct for the localized Fe d-electrons. Therefore, Same thing was done within ABINIT by adding a Hubbard potential U to the Fe d electrons. I am using the official recommended pseudop...
by ketong
Tue May 14, 2019 8:33 am
Forum: Input file
Topic: String Calculation issue with pawovlp [SOLVED]
Replies: 5
Views: 614

Re: String Calculation issue with pawovlp [SOLVED]

Dear Ke Tong, I don't see an option to print the overlap of the spheres when they don't go beyond the max... You could add some writing lines in the source file "src/65_paw/m_paw_tools.F90" where you have the chkpawovlp module, which makes the test of overlaping and print the error messag...
by ketong
Sun May 12, 2019 10:13 am
Forum: Input file
Topic: String Calculation issue with pawovlp [SOLVED]
Replies: 5
Views: 614

Re: String Calculation issue with pawovlp [SOLVED]

Dear Ke Tong, Quick response: there is also the option pawovlp=-1, which I've forgot to mention in the last posts. Best wishes, Eric Dear Eric Thank you very much for your suggestion. Here is a piece of good news. The problem in this topic has been solved when I set the "pawovlp" to 25. I...
by ketong
Wed May 08, 2019 4:16 am
Forum: Input file
Topic: String Calculation issue with pawovlp [SOLVED]
Replies: 5
Views: 614

String Calculation issue with pawovlp [SOLVED]

Dear ABINIT friends, I want to calculate the energy barrier of a hopping oxygen atom on a ZrO2(111) surface. The initial and final configurations have been optimized. When I do the string calculation, a strange error occurs. --- !ERROR src_file: m_paw_tools.F90 src_line: 211 mpi_rank: 0 message: | P...
by ketong
Wed May 08, 2019 3:47 am
Forum: Input file
Topic: Again issue with pawovlp
Replies: 8
Views: 1100

Re: Again issue with pawovlp

Dear Willem, I agree that this is not convenient to have a stop of the code, a warning would be better. The dev might have been too conservative with this. What I'm doing is to set very large value of pawovlp (e.g. 25) during relaxation because the calculation goes sometimes to crazy jump before fi...
by ketong
Wed May 08, 2019 3:31 am
Forum: Ground state
Topic: String Calculation Visualisation of Images
Replies: 1
Views: 469

Re: String Calculation Visualisation of Images

Hi woffermanns, I think you can use VESTA/OVITO/VMD to visualize the string calculations. If you want to use them, you need to convert the *_GSR.nc to supported format by them. At this time, Abipy is your friend. You can get detailed information from m. VESTA can visualize every image conveniently. ...
by ketong
Tue Apr 30, 2019 4:33 am
Forum: Ground state
Topic: Improving calculation performance?
Replies: 17
Views: 1952

Re: Improving calculation performance?

Hi ryne60,

Anyway, thank you very much!
by ketong
Fri Apr 26, 2019 6:44 am
Forum: Ground state
Topic: Improving calculation performance?
Replies: 17
Views: 1952

Re: Improving calculation performance?

Dear ryne60,

Thank you for your information.

In addition, do you have some suggestions or tricks about the setting of "iprcel", "diemac" and "diemix"?

Thanks again!
by ketong
Thu Apr 25, 2019 11:10 am
Forum: Ground state
Topic: Improving calculation performance?
Replies: 17
Views: 1952

Re: Improving calculation performance?

Hi woffermans, it seems the culprit was iprcel; because of this, the first few SCF cycles took so many hours. In my opinion, somehow the following note about iprcel in the online manual is a bit misleading: For non-homogeneous relatively large cells iprcel = 45 will likely give a large improvement ...