Hi,
Recently, I recompiled WIEN2k_13 with -O3 option. (I used to use the
default option O2). The full compiler option is as follows
-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume
buffered_io -O3
I calculated the band structure of CsTlCl3 in high symmetry structure
(struct f
Sadly, no surprise. Intel sometimes designs ifort for speed more than
accuracy, and they have done some things recently that can reduce accuracy.
Put -O3 immediately after -FR, the order matters. It may be better, or not.
On Aug 6, 2014 12:03 PM, "James Peter" wrote:
> Hi,
> Recently, I recompi
Maybe try also:
-fltconsistency
and / or
-fp-model strict (or -fp-model precise might be enough)
I don't have all switches at hand, but there are more about floating point
operations found in the manual of the compiler
The warning of INTELL is:
"Note
The options set by the O option may change fr
Maybe the BoltzTraP interpolation scheme (src/fite4.F90) has failed
because your k-mesh is too course. You could try increasing the number
of k-points to create a fine k-mesh (x kgen) followed by regenerating
case.energy[up/dn] (x lapw1 [-up/-dn])
[https://www.mail-archive.com/wien@zeus.theoche
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