need to give only one atom? How
would the program know the difference between FCC and BCC if i give only one
atom?
I would prefer to do a bulk calculation with 14 atom FCC since i need that
output somewhere else.
On Thu, Apr 14, 2011 at 5:29 PM, Dangxin Wu wrote:
Are you doing a
Are you doing a bulk calculation? There should be only one atom in one unit
cell
of FCC according to your input cell parameters (at [0, 0, 0]). Looking at the
warnings in your output, many of the atoms are repeated (they are exactly the
same atom).
Dangxin
it came out with more information:
Fortran runtime error: Array bound mismatch, size mismatch for dimension 1 of
array 'xp1' (in file '/siesta-trunk-320/Src/SiestaXC/mesh1d.f90', at line 938)
Is that possible this is a bug?
Best,
Dangxin
--- On Tue, 1/5/10, Dangxin Wu wrot
CFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90)
$<
.f.o:
$(FC) -c $(FFLAGS)
$(INCFLAGS) $(FCFLAGS_fixed_f)
$<
.f90.o:
$(FC) -c
$(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $<
- Original Message -
From:
Dangxin Wu
To: siesta-l@uam.es
Sent: Tuesday, January 05
Dear Siesta users,
I managed to compile a serial version but it could not run, with the following
error message
"lib-4423 : UNRECOVERABLE library error
An argument to inquiry function SIZE is a disassociated
pointer or an unallocated array."
When I tried to compile a parallel versio
