Hello,
a little bug I haven't fixed: if you set dilatmx too high (1.5 here) then sphereboundary complains:
=============
sphereboundary: BUG -
iloop,igb,mgb= 2 21 20
about to overwrite gbound.
Action : contact ABINIT group.
.Delivered 15 WARNINGs and 1 COMMENTs to log file.
leave_new : decision taken to exit ...
=============
which is not clear at all! The dilatmx should be tested or caught beforehand, or the bug fixed if possible.
Matthieu
Input file on ifort 11 openmpi xeon RHE linux:
ecut 11
ngkpt 1 1 1
acell 4 4 4
dilatmx 1.5
nsppol 2
spinat 0 0 2.0 0 0 2.0
kptopt 1
toldfe 1.e-10
xred
0 0 0
1/3 2/3 1/2
angdeg 90 90 120
znucl 27
natom 2
ntypat 1
typat 1 1
nband 16
nbdbuf 2
tsmear 0.001
occopt 7
nshiftk 1
shiftk 0. 0. 0.
nstep 100
prtwf 0
[SOLVED] large dilatmx makes code stop with sphereboundary
Moderator: bguster
[SOLVED] large dilatmx makes code stop with sphereboundary
Last edited by mverstra on Sat Mar 06, 2010 1:30 pm, edited 1 time in total.
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium
Re: large dilatmx makes code stop with sphereboundary error
Hi Matthieu,
I think that there's a problem somewhere in the calculation of one of the different mgfft
used in the code as the G-sphere should always be well within the FFT box.
We has similar problem with PAW and iprcell > 0
In our case, however, the problem is related to the setup of the ngfft array
used for the susceptibility.
I think that there's a problem somewhere in the calculation of one of the different mgfft
used in the code as the G-sphere should always be well within the FFT box.
We has similar problem with PAW and iprcell > 0
In our case, however, the problem is related to the setup of the ngfft array
used for the susceptibility.
Re: large dilatmx makes code stop with sphereboundary error
Ok, I have noticed that this bug is probably compiler dependent: on gfortran the posted input file goes through fine, with 5.9.4 and 6.0 abinits. Even dilatmx 10 works...
Now to go back to ifort to check
Matthieu
Now to go back to ifort to check
Matthieu
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium
Re: large dilatmx makes code stop with sphereboundary error
Ok, it appears I can no longer reproduce this bug. Declared solved unless someone else digs it up again or we get clearer information.
Matthieu
Matthieu
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium
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Re: [SOLVED] large dilatmx makes code stop with spherebounda
Hi matthieu
i'm facing a sphereboundary bug when i calculate the energy barrier of diffusion. i read your posts, are you sure the bug can be fixed by changing compiler?
i'm facing a sphereboundary bug when i calculate the energy barrier of diffusion. i read your posts, are you sure the bug can be fixed by changing compiler?