The ABINIT Users Mailing List ( CLOSED )

[TORRENT Marc <marc.torrent@cea.fr>]

Dear Jean-Yves,

RF is not yet available with PAW (be patient: I'm currently working on it).
Does your run crash in the third dataset or not ?
It not, could you give more details and Abinit version ?

Marc

jyraty@ulg.ac.be a écrit :
> Dear All,
>
> I can not find the origin of the following error at execution. I guess I am 
> missing something obvious, but I can not find it(looking at sources seems to 
> indicate that 'optrad' is for some reason not set to 1)
>
> Maybe somebody had the same error before ?
>
> Thanks a lot
> Jean-Yves Raty - University of Liège
>
>
> -1---ERROR MESSAGE-------
> ,Min el dens=  9.1252E-03 el/bohr^3 at reduced coord.  0.9333  0.1833  0.9833
> ,Max el dens=  3.1772E-01 el/bohr^3 at reduced coord.  0.0833  0.2500  0.6167
>
>  pawgylm : BUG -
>   rfgd array must be allocated (atom   1) !
>   Action : contact ABINIT group.
>
> .Delivered    0 WARNINGs and   1 COMMENTs to log file.
> ---------------------------------------------
>
> -2-INPUT FILE ----------
> The relevant part of the input file is the following :
>
> prtden1 1
> prtden2 1
> prtwf1 1
> prtwf2 1
> ... skip atomic data...too long
> chkprim 0
> spgroup 0
> nsym 1
> symrel  1 0 0 0 1 0 0 0 1
>
> ndtset 1
> jdtset 3 
>
> ecut   9.0
> pawecutdg 18.0
> diemac 1000.0
> diemix 0.5  
> occopt 7
> tsmear 0.00201   !nonscf  with 600K smearing (actual T)
> ixc 11
> nstep 30
> getocc 1
>
> !DATASET 1 SCF calculation specific data!
> !----------------------------------------
> occopt1 3
> tsmear1 0.015 
> toldfe1 1.0d-8
> nstep1  50
>
>
> !DATASET 2 NSCF calculation specific data!
> !----------------------------------------
>
> getden2  1
> getwfk2  1
> iscf2  -3
> tolwfr2 1.0d-10
>
> !DATASET 3 RF calculation part1         !
> !----------------------------------------
>
>
>  getwfk3   2
>  getddk3   3    
>    iscf3  -3
>    nqpt3   1
>     qpt3   0.0d0 0.0d0 0.0d0
>   rfdir3   1 0 0
>  rfelfd3   2
>  toldfe3   1.0d-8
>  useylm3   1
> .....
>
>