Search found 7 matches

by Salah
Mon Mar 29, 2021 7:32 am
Forum: Ground state
Topic: Tolerance to allow the computation of the eigenvectors of the SCF cycle for a supercell
Replies: 1
Views: 1243

Re: Tolerance to allow the computation of the eigenvectors of the SCF cycle for a supercell

Dear Dr Bernard Amadon, It is certainly disappointing and unhelpful that you have not yet advised on solving such a present question. Your extended expertise in this field undoubtedly would have made it easy for you to simply provide a couple of sentences as a helpful guideline for solving this issu...
by Salah
Sat Mar 06, 2021 10:49 pm
Forum: Ground state
Topic: Tolerance to allow the computation of the eigenvectors of the SCF cycle for a supercell
Replies: 1
Views: 1243

Tolerance to allow the computation of the eigenvectors of the SCF cycle for a supercell

Dear All, I am writing in order to seek your insightful feedback and helpful advice for explaining and solving the issue of "not good enough tolerance to allow the computation of the eigenvectors of the SCF cycle" for a supercell. The current tolerance used in the input file is “toldff 0.5d-11”, whi...
by Salah
Thu Dec 31, 2020 10:47 pm
Forum: Response calculations
Topic: Computing the relaxed ion elastic tensor
Replies: 8
Views: 1536

Re: Computing the relaxed ion elastic tensor

Dear Eric and Marcin, Many thanks for your replies. I highly appreciate your insightful replies and helpful consideration. I have been acting accordingly for several days continuously. In fact, I have improved the code accordingly and have run the computations again and have got better results. For ...
by Salah
Wed Dec 09, 2020 12:39 am
Forum: Response calculations
Topic: Computing the relaxed ion elastic tensor
Replies: 8
Views: 1536

Re: Computing the relaxed ion elastic tensor

Dear Marcin and Eric, Many thanks for your insightful feedback and consideration. I highly appreciate the insightful suggestions of each of you. Your insightful suggestions have enlightened the way for me for resolving that issue. I have modified the input file for the DFPT. The relaxed ion elastic ...
by Salah
Tue Dec 08, 2020 6:55 pm
Forum: Response calculations
Topic: Computing the relaxed ion elastic tensor
Replies: 8
Views: 1536

Re: Computing the relaxed ion elastic tensor

Dear Marcin, Thank you for your reply and consideration. I highly appreciate your suggestion and your attempt to help in solving that issue. I have scrutinized the keyword “rfphon” and have found that it is basically used in “Response Function with respect to PHONons” ( https://docs.abinit.org/varia...
by Salah
Mon Dec 07, 2020 11:22 am
Forum: Response calculations
Topic: Computing the relaxed ion elastic tensor
Replies: 8
Views: 1536

Re: Computing the relaxed ion elastic tensor

Dear Eric, Thank you for your reply and consideration. You are most welcome. I highly appreciate your valuable contributions to the Abinit Forum and your insightful feedback. I have scrutinized the output file of the DFPT calculations and have found that the SCF in the DFPT has not converged. The fo...
by Salah
Tue Dec 01, 2020 8:19 pm
Forum: Response calculations
Topic: Computing the relaxed ion elastic tensor
Replies: 8
Views: 1536

Computing the relaxed ion elastic tensor

Dear All, I have been trying to compute the relaxed ion elastic tensor. I used DFPT for computing the shear and normal stress/strains components. The relevant contents of the DFPT input file are: rfstrs 3 # Response Function with respect to STRainS; rfdir 1 1 1 # Response Function: DIRections; Gives...