The ABINIT Users Mailing List ( CLOSED )

[jyraty@ulg.ac.be]

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
.....