Re: [Wien] LIBXC 3.0

2017-01-04 Thread Abderrahmane Reggad
You may download the compiled version (compiled with the compiler ifort ) from this link : https://drive.google.com/open?id=0B-QmTukdEFfQX29LcHRSbzktYjQ and you may follow this video for the installation of the new version of wien2k_2016.1 https://www.youtube.com/watch?feature=player_embedded&v=V

[Wien] LIBXC 3.0

2017-01-04 Thread Abderrahmane Reggad
You may download the compiled version (compiled with the compiler ifort ) from this link : https://drive.google.com/open?id=0B-QmTukdEFfQX29LcHRSbzktYjQ and you may follow this video for the installation of the new version of wien2k_2016.1 https://www.youtube.com/watch?feature=player_embedded&v=

[Wien] The results of the 2Doptimize package

2017-01-04 Thread Abderrahmane Reggad
Dear wien users I have optimized an hexagonal structure with the package 2Doptimize and I want to know in which file we find the optimal values of the volume V and the ratio c/a. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF

Re: [Wien] Different convergences in Non-SP and SP methods

2017-01-04 Thread Abderrahmane Reggad
Thank you again Prof Blaha for your answer Sorry for difference value. it's 0.0001 Ry. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ Wien

Re: [Wien] Different convergences in Non-SP and SP methods

2017-01-04 Thread Peter Blaha
From the plot you sent earlier the difference in these 2 calculations was 0.0001 Ry, not 0.001 !!?? Of course, with your default convergence criterium these 2 calculations are the same. On 01/04/2017 04:16 PM, Abderrahmane Reggad wrote: Thank you Dr Pieper for you answer According to th

Re: [Wien] Different convergences in Non-SP and SP methods

2017-01-04 Thread Abderrahmane Reggad
Thank you Dr Pieper for you answer According to the results with a difference of 0.001 Ry , can we considere the 2 calculations are the same ? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Alg

Re: [Wien] shifteig in wien2wannier

2017-01-04 Thread Elias Assmann
On 01/03/2017 04:35 AM, Koyel Bandopadhyay wrote: > When do we need to do shifteig? > Is it done before/after w2w step? Normally (when you have a correct Fermi energy), you do not need it at all. If you need to use it, it is between w2w and wannier90, since it acts on case.eig. If you want to ad

Re: [Wien] Different convergences in Non-SP and SP methods

2017-01-04 Thread pieper
I would argue that you did NOT find a difference between two calculations of the same thing. You only told the program to stop early. If you want to distiguish between states with a difference in energy smaller than the default 0.001 Ry, then you have to converge (with regard to ALL numeric pa