Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

2016-11-07 Thread Abderrahmane Reggad
Thank you Prof Blaha for the fruitful information and sorry for the misunderstanding Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

2016-11-07 Thread Peter Blaha
On 11/06/2016 06:54 PM, Abderrahmane Reggad wrote: I think there is a misunderstanding 1/ The problem lies in the expert mode of the graphical interface w2web. I think I have always to use the instgen -ask script before doing the initialization within the expert mode even for a non

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

2016-11-06 Thread Abderrahmane Reggad
I think there is a misunderstanding 1/ The problem lies in the expert mode of the graphical interface w2web. I think I have always to use the instgen -ask script before doing the initialization within the expert mode even for a non spin-polarized calculation. 2/ I didn't understand this

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

2016-11-06 Thread Peter Blaha
I don't believe (or understand) you. instgen -nm init -b run_lapw or instgen init -b run_lapw should give you the same energy. When you do and FM or AFM calculation, you cannot use instgen -nm Am 06.11.2016 um 13:31 schrieb Abderrahmane Reggad: But when I have used the spin polarized

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

2016-11-06 Thread Abderrahmane Reggad
But when I have used the spin polarized atoms for a non spin-polarized calculation I have found a different energy . I have done a non spin polarized initialization using the expert mode and when comparing the results with two other calculations fm and afmI to determine the most stable magnetic

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

2016-11-06 Thread Peter Blaha
No, it is not a bug. a) For a non-spinpolarized calculation it does not matter and you can start with either spin-polarized or non-spinpolarized atoms. b) For antiferromagnetic and some ferromagnetic cases you have to run instgen -ask BEFORE you run init_lapw -b Am 06.11.2016 um 12:35

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

2016-11-06 Thread Abderrahmane Reggad
Thank your Prof Blaha for your quick answer I have used the command "instgen -ask " and I have found the difference between them as follows: Non spin-polarized case: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,2.0 N 4,-1,1.0 N 4,-1,1.0 N Thank your Prof Blaha for your quick answer I

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

2016-11-05 Thread Peter Blaha
Use instgen -ask and compare what you get in the different cases. Am 05.11.2016 um 16:00 schrieb Abderrahmane Reggad: Dear Wien2k Users I want to know if there is a difference between the case.inst files for the non spin-polarized and spin-polarized cases. We take the example of Ni: Ni