[Wien] Bug with ../SRC_lapw0/lapw0.F SRC_mixer/scfana.f after Iterations
100 ?
Tianjiao Zhang
tjzhang at phys.ntu.edu.tw
Sun May 16 06:51:43 CEST 2004
Hi:
I kept a scf file with many iterations and it turned out that the 100th
iteration and 99th iteration had big difference in :ENE :FORxx :FCAxx
:FGLxx .
It seems that when writing(reading) SCF/0 files the program always
asumes the iteration number to be 2 digitals.
In ../SRC_lapw0/lapw0.F the program turns 100 to be 1 when counting iscf
. I think it would be nice that the program issue some warnings at least
when it encounters 3 digital iscf numbers. It's my impression that this
bug/feature was there when I used wien97.
Sincerely yours,
Tianjiao
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