The ABINIT Users Mailing List ( CLOSED )

[Matteo Giantomassi <gmatteo@pcpm.ucl.ac.be>]

On Fri, 30 Nov 2007, hyello25@gmail.com wrote:

> Dear Abinit forum members:
>   When I did the GW calculation of LaMnO3, if I use the T-M 
> pseudopotentials(La.3.pspnc, Mn.7.pspnc, O.6.pspnc), it can go ahead with 
> kssform=1 or kssform=3.
>   However, when I use the H-G-H pseudopotentials(La.11.hgh, Mn.15.hgh, 
> O.6.hgh),if I set kssform=1, it doesn't do the calculation at all,and the 
> message in the log flie is:
>
> chkinp: machine precision is   2.2204460492503131E-16
>
> chkinp: Checking input parameters for consistency, jdtset= 1.
>
> chkinp: Checking input parameters for consistency, jdtset= 2.
>
> chkinp: Checking input parameters for consistency, jdtset= 3.
>
> leave_new : decision taken to exit ...
 When kssform =1 one cannot use pseudopotentials with more than one projector 
per angular state or spin-orbit characteristic

> And if I do the SCF calculation at first to get the *.DEN file, the I do a 
> calculation to get the *.KSS file, it can't go,and the message in log file is:
> chkinp: machine precision is   2.2204460492503131E-16
>
> chkinp: Checking input parameters for consistency.
>
> leave_new : decision taken to exit ...
>
>
>
> When I set kssform=3 with H-G-H pseudopotentials, it can go through, but I 
> can't get the *_KSS.file, the message in the log is:
> Calculating and writing out Kohn-Sham electronic Structure file
> Using conjugate gradient wavefunctions and energies (kssform=3)
>
> outkss: ERROR -
> Variable mpspso should be 1 !!
> Program does not stop but _KSS file will not be created...
> -P-0000  leave_test : synchronization done...
>
> What does the variable mpspso mean?the module?

 mpspso =1 corresponds to a calculation without spin-orbit interaction
 In your case mpspso =2 which means that your pseudopotentials contain a spin-orbit part 
> The GW calculation seems to be related to the choice of pseudopotentials.And 
> can I do GW calculation with H-G-H pseupotentials?

   Technically it's possible but one should hack a little bit the code. We 
are still testing the
   implementation because there are problems in the screening part when HGH 
pseudos are used
   Maybe this constraint will be removed in one of the next releases.

   Best Regards,
   Matteo Giantomassi

>   Best Regards,
>
>
> G.R. Qian
> NJU CN