A bit strange, but it seems it can happen for certain cases.
a) I don't think there was any code change in lapw3 between 13 and 17
(there was a bug fix between 12 and 13).
b) Therefore my expectations are that this is due to a different
compiler ?? and in the older version all variables were initialized to
zero, while they are not with the new compilation.
c) Clearly, it may happen that rhouse(kp) was not assigned, because
there is a jump out of the loop to label 360, which would leave the last
rhouse(nuse) uninitialized.
d) I would, however, suggest a different fix, because in case there was
no jump out (I don't know if it can happen, but anyway), you would miss
the last contribution (probably very small anyway). Instead, put
rhouse=0.d0 right after the allocate statement.
Thanks for the report and the analysis.
On 06/01/2018 03:40 PM, Georg Eickerling wrote:
Dear WIEN users,
I found a possible issue with lapw3 in WIEN 17.1.
The bottom line is, that in some cases lapw3 from 17.1 instead of values for
Fs produces this in the output:
My debugging results:
======================
I found that the problem is triggered when the trimming of the INDMAX values
happens in fourir.frc starting from line 170.
In my particular case, INDMAX = 36353
this gets trimmed down to nuse = 21889
However, the last value for rhouse(NUSE) I saw created in line 195
rhouse(NUSE)=RHOK(IIZ)/INST(IIZ)*TAUK(KP)
was
NUSE rhouse(NUSE)
21888 -1.357441708557500E-010
so that later
DO 35 KP=1,NUSE
F=F+RHOUSE(KP)*U
35 ENDDO
yields NaN, because RHOUSE(21889) is missing.
On the other hand, in line 175 I see
allocate(rhouse(INDMAX))
so I assume the array is initialized large enough and lapw3 can read
"something" from it for the N+1 element?
I.e., for my diamond case, the according numbers are
indmax 2229
nuse 1105
the last rhouse created in 195:
NUSE rhouse(NUSE)
1104 7.021053333129166E-010
so that in this case (by conincidence?):
rhouse(nuse) = 0.000000000000000E+000
and the case works.
The fix for me up to now was a
DO 35 KP=1,NUSE-1
to make it work for my original case with 17.1.
Any thoughts on this from the experts?
best regards,
Georg Eickerling
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