Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

Thanks Pr Blaha for the answer Best regrds -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list

Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

Of course, somebody "understanding" WIEN2k can do it, but it requires "tricks" that are not recommended for a regular user. So the general rule is: don't mix spin-polarized and unpolarized calculations in one directory. Am 04.12.2019 um 21:33 schrieb Abderrahmane Reggad: Hello again I have

Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

Hello again I have just found where it's mentionned that we can do a spin polarized calculation from a non spin polarized calculation but for another code. " Often it is, however, faster first to perform a self-consistent NM calculation and then using this to start the spin-polarized

Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

First I have to thank Pr Blaha for the clarification and I am sorry the wrong statement and I have to correct it as I have found it in the book " Planewaves Pseudopotentials and the LAPW Method" at the page 81 which the author stated " Further, the FSM procedure is quite useful in obtaining good

Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

Rather than removing the Broyden files, an alternative is to inject a Pratt step. To do this, look at the values of the GREED (i.e. grep :MIX case.scf) and chose a moderately small number, e.g. 0.025. Then do "echo 0.025 > .pratt". This injects a single step without losing the memory. For

Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

I don't know from where you have this recipe, but it does not work. From a non-spinpolarized calc. you cannot go to a spin-polarized solution. For difficult spin-polarized calculations you may need more than the 40 default iterations. Continue and specify more iterations (-i 80 or more).

[Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

Hello wien users When we encounter a problem of converge in a spin polarized calculation there is a solution which states that we do a non spin polarized calculation which is known with its faster convergence and using the new densities as starting densities for a new spin polarized calculation.