It could be that IBMs xlf compiler does "speculative execution". (I seem
to remember, that I read that long time ago), causing these "problems".
What we often do is something like
allocate (A(1000))
do i=1,N (where N is less than 1000 !!!)
a(i)=b(i)
...
and later we use
do i=1,N
somethin
Thanks Prof. Blaha for comments,
point a) was clear to me already before.
point b) was new.
Now, it it clear. I want to have a correct DOS w.r.t. Fermi level. for up and
dn channel. Hence I rewrote manually Fermi energy for up and
dn channel in case.qtlup case.qtldn (after calling x lapw2 -qtl
Laurence Marks píše v Čt 10. 10. 2013 v 09:40 -0500:
> Sorry, but I agree with Peter & I am 99.9% certain that this is not a
> bug in the mixer. The way to test this is (with ifort) to use
> -ftrapuv ;
That is not true. According to ifort docs:
-ftrapuv
The option sets any uninitialized local varia
Sorry, but I agree with Peter & I am 99.9% certain that this is not a bug
in the mixer. The way to test this is (with ifort) to use -ftrapuv ; the
arrays are not set in mixer.F but elsewhere within some complicated
subroutines. This flag forces a fault if an undefined variable is used.
---
Peter Blaha píše v Čt 10. 10. 2013 v 12:22 +0200:
> I'm not very familiar with valgrid, but all those reports seem not
> relevant to me.
> It seems to complain about all allocated arrays, which are not set to
> zero globally. But this does NOT mean that one uses uninitialized
> variables or assu
It seems you have (at least partly) already figured out, where the
problem is. So the next step is to find out why and how this could happen.
Unfortunately, I do not really see a possibility to give you a more
detailed help. For this I'd need to do these calculations myself.
On 10/10/2013 01:3
Dear WIEN 2K users and Prof Blaha,
We are doing EOS calculations (Energy versus Volume) of a 5d late
transition metal using spin orbit (SO) interaction. There is no problem
upto 25% compression, but beyond this compression the energy value suddenly
drops to a very low value. When we checked the cor
I'm not very familiar with valgrid, but all those reports seem not
relevant to me.
It seems to complain about all allocated arrays, which are not set to
zero globally. But this does NOT mean that one uses uninitialized
variables or assumes that the compiler sets them to zero.
PS: I don't have
How ?? did you generate this.
the struct editor of w2web or makestruct with:
#227,
Zn(0.125,0.125,0.125),
Al 0.5,0.5,0.5),
O (0.2534,0.2534,0.2534)
gives you 8 O positions.
On 10/10/2013 09:55 AM, Masood Yousaf wrote:
Respected Community Members,
I would be thankful if someone confirms
Respected Community Members,
I would be thankful if someone confirms the Format of the position of the
atoms. We generated the structure file for a spinel compound ZnAl2O4 by
selecting the space group No Fd-3m #227, chosing cubic lattice constant and
angles, Selecting positions Zn(0.125,0.125,
Two remarks to the problems reported below:
a) After a runfsm calculation, you do NOT have valid case.vectorup/dn
files (only dn), so you cannot calculate QTLs directly, but need to
recalculate x lapw1 -up
b) Of course, in many cases a FSM calculation will give you the desired
moment ONLY
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