Dear Prof. Lawrance Gavin-Abo,
i've not tested the latest version of Wien2k but, let me mention one more
place where real*4 are used that is in the creation of case.klist_band.
for any complicated coordinate in the k-path (mainly in monoclinic systems)
by using Xcrysden, the multiplier goes
Yes, I can confirm that the missing real*8 in pimach is a bug, even when it
does not show up
in optimized compilations. One should insert
IMPLICIT REAL*8 (A-H,O-Z)
in function pimach (bottom of SRC_lapw0/fftpack_helpers.f file).
As L.Marks already pointed out, the kurki.f problem is not really
Dear Prof. Blaha,
Thanks, the scf cycle runs correctly using -O2 or -O3 with the new
files for the fftpack routines. However, the scf cycle of the TiC
example does not converge with -O1 (in the lapw0 makefile) with wrong
values in TiC.output0 such as the plane wave contribution. I don't
know
Almost certainly it is trickier than this. I expect that -O1 is
truncating relevant variables to real*4 which is leading to problems.
With -O2 the compiler may well be not bothering to truncate and, at
the end of the space allocated for the variable, by luck the correct
values are present. This is
Thanks, Prof. Marks. Your explanation is better than mine. Yes, almost
certainly the default -r4 is used for -O2, but by luck it is not
truncating the variable.
By the way, do you think it is also by luck that the ifort compiler
produces an x symmetry executable that does not crash with a
If the first declaration is lm(2,49) then in later ones it does not
matter (in standard fortran) if it is declared lm(2,1), lm(2,*) or
lm(2,48) -- although lm(2,50) could be problematic. The reason is that
the size of the array is 2*49 and so long as this is not exceeded
everything is fine -- the
Dear Prof. Blaha,
When I run the TiC example with WIEN2k 12 without k-point or mpi
parallelization, the program stops in lapw2 with the error shown below.
Here lapw2 cannot read the TiC.energy file, because it is missing data
in it as lapw0 gives bad output such as a Density Integral with the
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