[Wien] LSDA+U

[Peter Blaha]

LDA+U calculations MUST be done spinpolarized (though there is a runsp_c_lapw
when you want to constain the moment to zero)

When you add SO, you break the cubic symmetry. initso thus writes a new
struct file with LESS than 48 symmetry operations.

I guess you are still using the original 48 symops. in a runsp -so calculation.
(Even when this works it is wrong!!!, probably only runsp -s -orb crashes).


> (1)QUESTIOn number-1,
>                 Is it absulately  necessary to change the
> spin-unpolarised structure file inthe case of SPIN-POLARISED calculation as suggested by the
> initso_lapw program ?
>                But I did the SPIN_POLARISED+SO calculation taking the the
> Fcc structre.Whther my approach is right ?
> (2)Now i introduced the Hubb U in the calculation ie, LSDA+U calculation,
> but it failed when i run the subprogram,
> ./x lapwdm -so -c -up
>
> When I tried to figure out the cause of the crash of this program, I
> find out that the one of the subprogarm in SRC_lapwdm subdirectory, call
> sym.f is giving problem.AS one STOP condition is given if some condition
> is satisfied
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
>   if (1.-abs(det(i)).gt.1.0d-2)then
>   write(6,*)???????????????????
>   STOP
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
>   Here loop is over the number of symmetry operations.For i=2 ,in my case,
> the ./x lapwdm -so -c -up crashed.
>
> Thanking in Advance
> ASHOK KUMAR VERMA
>
>
>
>
>
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>


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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