[Pw_forum] Re: Relativistic GGA ?

[Lazaro Calderin]

Thanks Andrea. 

I have been trying ... but I haven't found a way to run relativistic GGA
jobs with pwscf.

Below are the input options and the corresponding errors that I get for
some quick and dirty tests for fully relativistic GGA jobs. 

The following tests were done for Hg using TM and US fully relativistic
GGA(PBE) pseudopotentials and PWSCF version 3.2. 

------------------------------------------------------------------------
Using: GGA(PBE) fully relativistic Troullier-Martins pseudopotential for
Hg

1)
    noncolin=.true.,
    lspinorb=.true.,
    starting_magnetization(1)=0.0,

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from stres_gradcorr : error #         1
     noncollinear stress + GGA not implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

NOTE: The same test (same input file) but using relativistic LDA psp
runs without errors. 

2)
    noncolin=.false.,
    lspinorb=.true.,
    starting_magnetization(1)=0.0,

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from setup : error #         1
     wrong beta functions
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

3)
    noncolin=.false.,
    lspinorb=.false.,
    starting_magnetization(1)=0.0,

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from setup : error #         1
     wrong beta functions
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

4)
    nspin=1,

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from setup : error #         1
     wrong beta functions
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


-----------------------------------------------------------------------
Using: GGA(PBE) fully relativistic ultra soft pseudopotential for Hg
(the same happens with BLYP)


1)
    noncolin=.true.,
    lspinorb=.true.,
    starting_magnetization(1)=0.0,

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from stres_gradcorr : error #         1
     noncollinear stress + GGA not implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

NOTE: The same test (same input file) but using relativistic LDA psp
runs without errors. 

2)
    ncolin=.false.,
    lspinorb=.true.,
    starting_magnetization(1)=0.0,

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from setup : error #         1
     US j-average not yet implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


3)
    ncolin=.false.,
    lspinorb=.false.,
    starting_magnetization(1)=0.0,

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from setup : error #         1
     US j-average not yet implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


So far it seems that: 

I)   Fully Relativistic GGA is not implemented yet for spin polarized
systems. 

II)  It is not implemented yet neither for non-spin polarized systems
using US pseudopotentials. 

III) For Troullier-Martins kind of psps I get an error related to the KB
projectors ( wrong beta functions ) for the non-spin polarized
calculations. So it could be that it is possible to do the fully
relativistic GGA in this case, but I must figure out first why the
"wrong beta functions" error in this case.

Is that the actual situation or I am missing something?

I will do the same kind of tests for the scalar relativistic options
soon.

Thanks, L.
 

>It is possible but not well tested. It should work well 
>for nonmagnetic systems, while it could have 
>problems for magnetic systems. In any case if you find
>strange behavior please report it to the forum.
>
>Andrea
>
>
>On Wed, 2007-04-18 at 16:00 +0200, Lazaro Calderin wrote:
>> Hi guys, 
>> 
>> Is it possible to do relativistic GGA calculations with pwscf?
>>         
>> Thanks, Lazaro