Re: [Wien] core leakage problem

Dear L. Dobysheva Thank you for your suggestions. I have over come the problem. The forces have reached around 1 mRy/**. Now the issue is the Si 100 layer saturated with H but the system is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations.

Re: [Wien] core leakage problem

Yes. Please think. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what

Re: [Wien] core leakage problem

I used the command run_lapw -p -I -i 60 -fc 1. DO I need to change it ? On Mon, Jul 13, 2015 at 11:33 AM, Laurence Marks l-ma...@northwestern.edu wrote: No. On Jul 13, 2015 4:37 PM, Muhammad Sajjad sajja...@gmail.com wrote: Thank you professor L.Marks I followed your first two points and

Re: [Wien] core leakage problem

On 13.07.2015 14:51, Muhammad Sajjad wrote: I used the command run_lapw -p -I -i 60 -fc 1. DO I need to With this command you found a self-consistent solution of a density functional problem with a certain accuracy - forces accuracy is equal 1. As you can see the forces in your system are

Re: [Wien] core leakage problem

Thank you Prof. L. Marks As I am not expert in using Wine2k, please suggest me the change, For me I can just change convergence criteria like 0.5 instead of 1. On Mon, Jul 13, 2015 at 1:10 PM, Laurence Marks l-ma...@northwestern.edu wrote: Yes. Please think. --- Professor Laurence Marks

Re: [Wien] core leakage problem

No. On Jul 13, 2015 4:37 PM, Muhammad Sajjad sajja...@gmail.com wrote: Thank you professor L.Marks I followed your first two points and ran calculation. I did not fix the center of slab but relax the whole structure and the minimized forces are :FOR001: 1.ATOM 60.004776

Re: [Wien] core leakage problem

A few points: a) Your Si-H distance is too small, it should be about 1.45 Angstroms and you have 1.0 Angstroms. With a better value most of your problems will probably go away. b) To do a surface calculation you must use the DFT equilibrium lattice parameters, not the bulk ones. If you do not

[Wien] core leakage problem

Dear All I am performing structural relaxation for Si (100) with H at its top and bottom (structure is attached, vacuum is 12 A). I have inspect the mailing list in detail (like http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf AND