Re: [Wien] Constrained LDA calculations to find effective U

Dear all I have got result similar to that of Mr Gavin with the version 14.2 and using the script but I need to know how to change the imput files for another compound (for example : NiS) Best Regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

Re: [Wien] Constrained LDA calculations to find effective U

On Fri, Jun 17, 2016 at 12:07 PM, Peter Blaha wrote: > Checking your description: > > You cannot use the default in1 file (you point 5). > > Modify it as indicated in the instructions on the web. > > On 06/16/2016 02:40 PM, SOHAN LAL wrote: > >> Respected Dr. P.

Re: [Wien] Constrained LDA calculations to find effective U

Checking your description: You cannot use the default in1 file (you point 5). Modify it as indicated in the instructions on the web. On 06/16/2016 02:40 PM, SOHAN LAL wrote: Respected Dr. P. Blaha, Thank you for your reply. I tried to reproduce the effective U for NiO according

Re: [Wien] Constrained LDA calculations to find effective U

The calculation in http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf is from an older version of WIEN2k. So it probably cannot be reproduced exactly with the latest WIEN2k version (14.2), but you should be able to get a result close to it. Try the attached script that gave me 0.441 Ry

Re: [Wien] Constrained LDA calculations to find effective U

Respected Dr. P. Blaha, Thank you for your reply. I tried to reproduce the effective U for NiO according to the procedure given in the textbook section of wien2k.at. I computed the value of U=0.09 Ry, which is much less than as mentioned in notes where U=0.438 Ry. I think some mistake may