Re: [Wien] Poisson and clmsum

2016-11-23 Thread Laurence Marks
The normal way the core density is generated by lcore is only within the Muffin tins. If the file .lcore is present the core density outside the Muffin tins is approximated using dstart. It should be in the User Guide. If the core density noticeably spills out of the Muffin tins during init, the

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

2016-11-23 Thread Abderrahmane Reggad
Dear prof Tran I am sorry for the error of the gap value . The gap value that i want to reproduce is 0.1 ev . Thank you for your intersting -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

2016-11-23 Thread Laurence Marks
I am quite disturbed by some aspects of this thread. Trying to adjust the U, the C in mBJ or something else in order to get a better "fit" to the band gap verges on misleading science. If you are using the band-gap as a calibrant and then intend to look at some other property, e.g. charge transfer

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

2016-11-23 Thread tran
I don't understand. In a previous email you mentioned an experimental gap of 0.1 eV, and now you want to approach 1 eV. So, what is the experimental value? FT On Wednesday 2016-11-23 12:40, Abderrahmane Reggad wrote: Date: Wed, 23 Nov 2016 12:40:55 From: Abderrahmane Reggad

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

2016-11-23 Thread tran
As I already wrote previously, 0.06 and 0.1 eV are very close to each other such that it makes absolutely no sense to try to improve further the agreement. Also, as mentioned by L. Marks, you need to figure out if your procedure of searching for the method giving the correct band gap is

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

2016-11-23 Thread Abderrahmane Reggad
To Prof Tran Since the unmodified version of Beck-Johnson allows me to get 0.06 ev which corresponds to the value of C parameter equal to the unity (01). I think that to increase of this value would improve the gap value to 1 ev. The question is: Which value for C parameter shall I use to get

[Wien] [second time query] overestimated band gap by PBE

2016-11-23 Thread Dr. K. C. Bhamu
Dear Prof Peter, Please comment of my query when you get time:This is in the queue on my previous query regarding CH3NH3PbI3: > > I used two strategy and got different results: > > > The experimental band gap is 1.67 eV for orthorhombic lead halide > perovskite. > > I ran two cases (with PBE); >

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

2016-11-23 Thread Abderrahmane Reggad
Thank you again Prof Tran and Prof Laurence for your notes and guidenesses. For the procedure to searching the best method giving the best gap I am looking for . Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

2016-11-23 Thread Abderrahmane Reggad
Thank you Prof Laurence for your precious notes. In my strudy and at the first step, I am intersting to 2 quantities: energy gap and the magnetic moment. I am using 3 methods which are the GGA+U, mBJ and EECE and I want to know the effect of the exchange energy on these 2 quantities through

[Wien] regarding on-site screen parameter Ueff

2016-11-23 Thread Dr. K. C. Bhamu
Dear Wie2k members, For the response of reviewers comments, I have to do DFT+U calculation for 2H-AgAlO2 for Ag. I did mBJ in paper and the band gap is in acceptable error (+/_2). I took Ueff=6eV from a scientific report paper and performed calculations with varying Ueff (from 5.0eV to 9eV

Re: [Wien] [second time query] overestimated band gap by PBE

2016-11-23 Thread Peter Blaha
The total energy is not variational with respect to the number of k-points, i.e. a lower total energy does not mean a better calculation when you compare 2 k-meshes. Clearly the 1000k calculation should be better. PS: The size of the basis set is variational: a larger RKmax has to give you a

Re: [Wien] [second time query] sorry for my last email regarding "overestimated band gap by PBE" it was already answered by Prof. Xavier

2016-11-23 Thread Dr. K. C. Bhamu
Dear Prof. Xavier I could not see your reply (it was in spam). I got the point. Thank you very much Prof. Xavier and Gavin Cheers!!! Bhamu On Wed, Nov 23, 2016 at 4:15 AM, Dr. K. C. Bhamu wrote: > Dear Prof Peter, > > Please comment of my query when you get time:This

Re: [Wien] Just to inform Prof Peter

2016-11-23 Thread Dr. K. C. Bhamu
Dear Prof, Peter, I apologize for my last reminder for the query on overestimated band gap by PBE It is nicely explained by Prof. Xavier and Gavin.